data_r5uezsf
# 
_audit.revision_id     1_0 
_audit.creation_date   2017-05-10 
_audit.update_record   "Initial release" 
# 
_cell.entry_id      5uez 
_cell.length_a      57.9820 
_cell.length_b      72.7820 
_cell.length_c      33.6540 
_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   1.00000 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   1.513 
_diffrn_reflns.pdbx_d_res_low    45.350 
_diffrn_reflns.limit_h_max       38 
_diffrn_reflns.limit_h_min       0 
_diffrn_reflns.limit_k_max       48 
_diffrn_reflns.limit_k_min       0 
_diffrn_reflns.limit_l_max       22 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            22953 
_diffrn_reflns.pdbx_number_obs   22279 
# 
_entry.id   5uez 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               5uez 
_symmetry.space_group_name_H-M   "P 21 21 2" 
_symmetry.Int_Tables_number      18 
# 
loop_
_symmetry_equiv.id 
_symmetry_equiv.pos_as_xyz 
1 "X,  Y,  Z"           
2 "-X,  -Y,  Z"         
3 "X+1/2,  -Y+1/2,  -Z" 
4 "-X+1/2,  Y+1/2,  -Z" 
# 
loop_
_refln.crystal_id 
_refln.wavelength_id 
_refln.scale_group_code 
_refln.index_h 
_refln.index_k 
_refln.index_l 
_refln.status 
_refln.F_meas_au 
_refln.F_meas_sigma_au 
_refln.intensity_meas 
_refln.intensity_sigma 
_refln.pdbx_I_plus 
_refln.pdbx_I_plus_sigma 
_refln.pdbx_I_minus 
_refln.pdbx_I_minus_sigma 
_refln.pdbx_F_plus 
_refln.pdbx_F_plus_sigma 
_refln.pdbx_F_minus 
_refln.pdbx_F_minus_sigma 
_refln.pdbx_anom_difference 
_refln.pdbx_anom_difference_sigma 
1 1 1 0  0  1  o 472.6097 8.548326  2236.646       80.49466  2151.424       109.4191  2337.169       118.8365  462.8500 11.83730  482.3694 12.33588  0.000000       0.000000 
1 1 1 0  0  2  o 121.9022 2.224790  148.7038       5.410006  144.6555       7.440543  153.2446       7.880178  120.1447 3.101071  123.6597 3.190944  0.000000       0.000000 
1 1 1 0  0  3  o 261.5626 4.734135  684.8564       24.70137  705.6897       35.98229  666.2875       33.97049  265.3173 6.790852  257.8078 6.597913  0.000000       0.000000 
1 1 1 0  0  4  o 282.1684 5.112028  797.2554       28.77864  820.0626       41.83631  776.7697       39.64993  285.9919 7.324897  278.3449 7.132824  0.000000       0.000000 
1 1 1 0  0  5  o 180.1202 3.295854  324.3641       11.83083  338.5763       17.42291  312.2040       16.11604  183.7701 4.747429  176.4703 4.573021  0.000000       0.000000 
1 1 1 0  0  6  o 524.5184 9.513490  2764.657       99.55184  2693.157       137.0888  2844.431       144.8028  517.3833 13.26762  531.6536 13.63804  0.000000       0.000000 
1 1 1 0  0  7  o 128.6365 2.456350  165.7702       6.305674  163.1958       8.743820  168.5600       9.102105  127.5979 3.431811  129.6752 3.515294  0.000000       0.000000 
1 1 1 0  0  8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 0  0  9  o 372.6353 6.777419  1389.224       50.32634  1450.966       74.18858  1336.593       68.49615  380.2742 9.768900  364.9965 9.396927  0.000000       0.000000 
1 1 1 0  0  10 o 369.2045 6.721673  1368.381       49.55555  1358.203       69.49683  1378.911       70.68248  367.8120 9.461203  370.5970 9.550351  0.000000       0.000000 
1 1 1 0  0  11 o 109.5633 2.450569  120.1808       5.344298  116.8071       7.261242  124.1685       7.894345  107.8946 3.372219  111.2321 3.556584  0.000000       0.000000 
1 1 1 0  0  12 o 121.3634 2.589845  146.8300       6.252430  161.3004       9.304790  134.9174       8.442508  126.7921 3.676131  115.9348 3.649008  0.000000       0.000000 
1 1 1 0  0  13 o 184.7516 3.526243  342.7404       13.00792  347.6100       18.46466  337.9426       18.32804  186.0598 4.969872  183.4435 5.003791  0.000000       0.000000 
1 1 1 0  0  14 o 252.3195 4.696170  639.9163       23.63293  663.2448       34.48460  619.2568       32.45195  256.6337 6.728885  248.0052 6.552722  0.000000       0.000000 
1 1 1 0  0  15 o 138.4347 4.362934  192.7269       12.05324  192.7269       12.05324  192.7269       12.05324  138.4347 4.362934  138.4347 4.362934  0.000000       0.000000 
1 1 1 0  0  16 o 49.52079 4.069170  25.57468       3.679391  26.05233       4.481574  24.58694       6.444647  50.35367 4.518862  48.68790 6.768489  0.000000       0.000000 
1 1 1 0  0  17 o 16.40999 6.840550  3.035773       3.397593  2.367014       3.993342  4.789044       6.465862  14.05548 8.341155  18.76450 10.84424  0.000000       0.000000 
1 1 1 0  0  18 o 33.28932 10.82053  14.56144       6.351478  14.56144       6.351478  14.56144       6.351478  33.28932 10.82053  33.28932 10.82053  0.000000       0.000000 
1 1 1 0  0  19 o 50.97937 5.248230  31.61004       4.020898  36.38572       4.871909  21.40754       7.120906  59.55524 4.130409  42.40349 9.649632  0.000000       0.000000 
1 1 1 0  0  20 o 49.34473 4.510172  27.27944       3.800651  28.94171       4.633409  23.86075       6.644785  52.70261 4.457164  45.98685 7.842214  0.000000       0.000000 
1 1 1 0  0  21 o 11.36744 7.289071  0.9238536      3.618103  0.9238536      3.618103  0.9238536      3.618103  11.36744 7.289071  11.36744 7.289071  0.000000       0.000000 
1 1 1 0  0  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 0  1  1  o 147.4727 1.885068  217.6638       5.554220  214.5816       7.742235  220.9321       7.972533  146.3977 2.646179  148.5476 2.685454  0.000000       0.000000 
1 1 1 0  1  2  o 278.4108 3.553088  776.3569       19.76836  770.5637       27.74447  782.3310       28.17385  277.3568 5.005226  279.4649 5.044348  0.000000       0.000000 
1 1 1 0  1  3  o 81.31250 1.100301  65.94209       1.782873  63.03883       2.414156  69.42516       2.644251  79.35110 1.522437  83.27390 1.588974  0.000000       0.000000 
1 1 1 0  1  4  o 343.2845 4.388625  1178.144       30.05709  1222.922       44.09479  1139.280       41.07952  349.3581 6.315437  337.2109 6.095520  0.000000       0.000000 
1 1 1 0  1  5  o 157.0957 2.045076  246.9667       6.417001  242.1450       8.897339  252.1938       9.263768  155.4994 2.863058  158.6919 2.921000  0.000000       0.000000 
1 1 1 0  1  6  o 352.8743 4.515827  1248.778       31.84701  1247.155       44.98133  1250.410       45.09583  352.6448 6.382379  353.1038 6.390307  0.000000       0.000000 
1 1 1 0  1  7  o 199.9098 2.590526  399.0450       10.32618  383.9315       14.04422  416.8306       15.23523  195.8031 3.589004  204.0165 3.736622  0.000000       0.000000 
1 1 1 0  1  8  o 594.3771 7.605260  3544.333       90.27800  3627.855       130.6632  3468.042       124.8779  601.0496 10.87754  587.7045 10.63198  0.000000       0.000000 
1 1 1 0  1  9  o 551.4366 7.061859  3052.384       77.81884  3080.157       110.9880  3025.529       109.1402  553.8975 10.02616  548.9757 9.947641  0.000000       0.000000 
1 1 1 0  1  10 o 40.20984 3.141484  16.93717       2.424273  15.79091       3.721981  17.78179       3.194935  38.80561 4.923914  41.61406 3.902659  0.000000       0.000000 
1 1 1 0  1  11 o 341.0141 5.372676  1181.017       35.00167  1208.877       43.83420  1132.000       58.14299  346.9480 6.321802  335.0802 8.688925  0.000000       0.000000 
1 1 1 0  1  12 o 281.1094 4.482194  797.4004       23.79295  801.7393       29.27168  788.9516       40.84634  282.5403 5.183986  279.6786 7.313449  0.000000       0.000000 
1 1 1 0  1  13 o 91.95848 2.044298  84.11852       3.670420  88.74281       5.898044  81.19576       4.689016  93.97112 3.145953  89.94584 2.611435  0.000000       0.000000 
1 1 1 0  1  14 o 91.79693 1.746722  83.87316       3.168333  80.07959       4.150825  89.16881       4.904224  89.34312 2.326463  94.25074 2.606095  0.000000       0.000000 
1 1 1 0  1  15 f 14.45724 5.295927  0.4099715      2.707143  -5.448041      3.791079  6.504982       3.867007  7.688464 5.545179  21.22602 9.024321  0.000000       0.000000 
1 1 1 0  1  16 o 15.07049 5.757150  3.346156       2.351678  3.597882       2.901407  2.864075       4.015178  15.43566 7.740401  14.70532 8.524393  0.000000       0.000000 
1 1 1 0  1  17 o 39.31999 3.466613  16.11260       2.494041  15.96328       3.047859  16.41524       4.338959  39.18979 3.961844  39.45020 5.689764  0.000000       0.000000 
1 1 1 0  1  18 o 74.11978 2.523314  55.89975       3.707245  49.57050       5.141609  62.75317       5.350288  69.66967 3.712230  78.56989 3.418743  0.000000       0.000000 
1 1 1 0  1  19 o 28.48705 5.295657  12.38486       2.560875  15.12964       3.074399  6.164585       4.628189  37.80305 4.153852  19.17104 9.742764  0.000000       0.000000 
1 1 1 0  1  20 o 27.45177 5.187966  11.96552       2.563931  14.96866       3.107239  5.558317       4.538595  37.30190 4.260165  17.60163 9.461024  0.000000       0.000000 
1 1 1 0  1  21 o 38.46436 3.714887  15.87270       2.808725  15.87270       2.808725  15.87270       2.808725  38.46436 3.714887  38.46436 3.714887  0.000000       0.000000 
1 1 1 0  1  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 0  2  0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 0  2  1  o 82.45634 1.068239  68.04646       1.759958  68.85370       2.520614  67.27853       2.458463  82.93328 1.520805  81.97939 1.500562  0.000000       0.000000 
1 1 1 0  2  2  o 85.11462 1.386147  70.68333       2.146739  68.15634       2.533592  77.11520       4.042076  82.51130 1.536489  87.71794 2.307555  0.000000       0.000000 
1 1 1 0  2  3  o 174.8744 2.250249  304.7805       7.835765  321.9998       11.69801  290.7669       10.55311  179.3329 3.263948  170.4159 3.098568  0.000000       0.000000 
1 1 1 0  2  4  o 187.0089 2.405426  350.1555       8.989668  348.2299       12.64138  352.1256       12.78649  186.4889 3.391816  187.5288 3.411727  0.000000       0.000000 
1 1 1 0  2  5  o 184.6322 2.388718  341.1958       8.809281  334.6509       12.21716  348.2839       12.71410  182.7902 3.344353  186.4742 3.411628  0.000000       0.000000 
1 1 1 0  2  6  o 168.6618 2.195833  284.7880       7.399453  281.1204       10.32124  288.6665       10.61370  167.5456 3.082458  169.7781 3.128127  0.000000       0.000000 
1 1 1 0  2  7  o 232.9281 3.003832  542.8958       13.97286  530.9035       19.31897  556.0510       20.23398  230.2348 4.198610  235.6214 4.296940  0.000000       0.000000 
1 1 1 0  2  8  o 172.3725 3.223267  297.5161       11.08560  307.4254       16.08418  288.5495       15.30001  175.1044 4.599769  169.6405 4.516627  0.000000       0.000000 
1 1 1 0  2  9  o 231.3659 4.263314  536.4969       19.68474  549.6013       28.47902  524.5086       27.23921  234.0666 6.092673  228.6652 5.965126  0.000000       0.000000 
1 1 1 0  2  10 o 50.31663 2.086900  25.44513       2.051387  24.81828       2.658067  26.36840       3.225882  49.59095 2.696776  51.04231 3.185592  0.000000       0.000000 
1 1 1 0  2  11 o 31.84000 3.618736  11.28485       1.988900  13.80486       2.726388  8.418265       2.907831  36.55109 3.803170  27.12892 6.157670  0.000000       0.000000 
1 1 1 0  2  12 o 49.19411 2.882035  26.54433       2.306581  28.22425       2.665116  21.53024       4.604339  52.92493 2.530178  45.46329 5.179063  0.000000       0.000000 
1 1 1 0  2  13 f 94.97356 1.695425  90.66470       3.196441  92.49784       4.315956  88.43769       4.757071  96.05748 2.249289  93.88964 2.537431  0.000000       0.000000 
1 1 1 0  2  14 o 30.25917 3.869230  9.661979       2.088362  8.352264       2.659187  11.76971       3.373403  27.37237 5.465670  33.14598 5.478159  0.000000       0.000000 
1 1 1 0  2  15 o 160.2761 2.771686  259.7815       8.543975  253.5770       14.03969  263.4307       10.76733  158.6075 4.433578  161.9447 3.327517  0.000000       0.000000 
1 1 1 0  2  16 o 21.62864 6.042864  7.073105       2.574244  7.800180       2.884652  4.229681       5.704592  25.65139 6.512677  17.60590 10.18086  0.000000       0.000000 
1 1 1 0  2  17 o 21.68745 5.926894  6.778385       2.450175  7.252367       2.981249  5.791908       4.300916  24.05408 7.133766  19.32083 9.466873  0.000000       0.000000 
1 1 1 0  2  18 o 16.31951 6.172862  3.799492       2.501031  3.163096       2.954146  5.409949       4.699403  14.30598 7.649359  18.33304 9.690418  0.000000       0.000000 
1 1 1 0  2  19 o 23.32022 6.718848  8.466697       2.854795  8.745905       3.061984  6.610493       7.894994  26.90915 6.574161  19.73130 11.71973  0.000000       0.000000 
1 1 1 0  2  20 f 52.63110 3.017425  30.63917       2.834186  33.04669       3.458055  25.71279       4.946645  56.67927 3.069502  48.58294 5.195919  0.000000       0.000000 
1 1 1 0  2  21 o 8.303877 5.666740  -0.7157853     2.773584  -0.7157853     2.773584  -0.7157853     2.773584  8.303877 5.666740  8.303877 5.666740  0.000000       0.000000 
1 1 1 0  2  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 0  3  1  o 93.44443 1.708029  87.48981       3.186816  86.56133       4.456396  88.46155       4.559034  92.93735 2.401078  93.95150 2.429871  0.000000       0.000000 
1 1 1 0  3  2  o 477.9075 6.105850  2289.463       58.29574  2330.518       83.85847  2251.068       81.09615  482.0443 8.704549  473.7708 8.564837  0.000000       0.000000 
1 1 1 0  3  3  f 289.6846 4.518647  847.8156       24.96320  818.4445       41.72865  864.1851       31.15233  285.6346 7.315186  293.7346 5.306670  0.000000       0.000000 
1 1 1 0  3  4  o 8.228991 3.196312  0.9474448      0.7448531 0.8729153      1.010387  1.036163       1.102377  7.926873 4.396935  8.531107 4.640323  0.000000       0.000000 
1 1 1 0  3  5  o 212.7163 3.353333  454.3080       13.45663  455.5395       16.52307  451.8823       23.18975  213.2410 3.877132  212.1916 5.472406  0.000000       0.000000 
1 1 1 0  3  6  o 109.5757 1.495664  120.2259       3.275036  120.3515       4.627706  120.0998       4.635504  109.6334 2.112287  109.5181 2.118085  0.000000       0.000000 
1 1 1 0  3  7  o 268.0251 3.441939  719.1515       18.42791  733.7344       26.56841  705.6318       25.58159  270.6402 4.912050  265.4100 4.822814  0.000000       0.000000 
1 1 1 0  3  8  o 348.3243 6.335140  1203.625       43.65714  1322.961       67.53672  1117.964       57.21917  362.9474 9.317534  333.7012 8.586009  0.000000       0.000000 
1 1 1 0  3  9  o 307.0792 4.910686  921.4030       27.39828  888.9320       32.30687  1004.574       51.70519  297.8618 5.427153  316.2965 8.185678  0.000000       0.000000 
1 1 1 0  3  10 o 137.0491 1.951593  187.4244       5.328596  179.6275       7.209383  196.8127       7.910928  133.9205 2.694096  140.1777 2.824306  0.000000       0.000000 
1 1 1 0  3  11 o 14.33047 5.222105  2.893126       2.104020  0.8596970      3.294247  4.294145       2.734411  11.42239 7.156878  17.23855 7.606618  0.000000       0.000000 
1 1 1 0  3  12 o 136.3096 2.428413  185.0607       6.083645  182.9641       7.276068  189.9319       11.09039  135.1220 2.694797  137.4973 4.040646  0.000000       0.000000 
1 1 1 0  3  13 o 220.6099 2.921788  483.0857       12.76012  451.2847       16.72800  527.3389       19.73312  212.0526 3.947358  229.1671 4.308798  0.000000       0.000000 
1 1 1 0  3  14 o 53.46544 2.260065  28.60969       2.352016  27.28975       3.012141  30.67178       3.764887  51.94507 2.918659  54.98581 3.451522  0.000000       0.000000 
1 1 1 0  3  15 o 15.15775 5.539420  2.928276       2.090265  1.824054       2.561361  5.129907       3.616721  11.81403 6.826275  18.50147 8.725976  0.000000       0.000000 
1 1 1 0  3  16 o 47.65547 4.058591  25.58833       2.789926  26.81066       3.141474  21.02551       6.069532  51.41469 3.077933  43.89625 7.510990  0.000000       0.000000 
1 1 1 0  3  17 o 97.81825 2.026163  96.21777       3.831707  95.69158       4.844374  97.09705       6.262316  97.54960 2.486613  98.08691 3.199704  0.000000       0.000000 
1 1 1 0  3  18 o 17.08121 5.634262  4.674484       2.456513  6.079698       2.951833  1.509073       4.430325  20.99982 7.656580  13.16260 8.267794  0.000000       0.000000 
1 1 1 0  3  19 o 12.02258 5.618829  0.7747808      2.732716  1.345650       2.958005  -2.550427      7.139043  11.17554 6.901610  12.86961 8.868639  0.000000       0.000000 
1 1 1 0  3  20 o 13.30840 5.203432  2.202679       2.617631  4.944303       3.081355  -4.905657      4.961600  17.41359 8.064234  9.203204 6.578065  0.000000       0.000000 
1 1 1 0  3  21 o 15.34059 8.769393  4.606016       4.173492  4.606016       4.173492  4.606016       4.173492  15.34059 8.769393  15.34059 8.769393  0.000000       0.000000 
1 1 1 0  3  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 0  4  0  o 292.1673 5.278740  853.9319       30.74256  824.6041       41.94963  887.9553       45.18331  286.7660 7.324854  297.5685 7.603084  0.000000       0.000000 
1 1 1 0  4  1  o 214.4849 2.738633  460.3589       11.73304  451.4281       16.27378  470.0266       16.93181  212.3209 3.835150  216.6488 3.910508  0.000000       0.000000 
1 1 1 0  4  2  o 326.0504 4.161366  1064.945       27.11497  1071.996       38.59877  1058.076       38.09884  327.1149 5.904175  324.9858 5.865883  0.000000       0.000000 
1 1 1 0  4  3  o 470.5360 7.372190  2221.542       65.27593  2225.845       113.2558  2219.402       79.87785  470.5721 12.05135  470.4999 8.494799  0.000000       0.000000 
1 1 1 0  4  4  o 54.69824 1.309987  29.81704       1.423444  27.84839       1.908768  32.28355       2.136541  52.67509 1.816562  56.72139 1.887952  0.000000       0.000000 
1 1 1 0  4  5  o 72.19952 1.346216  51.86855       1.812952  51.20112       2.194565  53.30299       3.217257  71.50069 1.536225  72.89835 2.211155  0.000000       0.000000 
1 1 1 0  4  6  o 661.9184 8.487056  4410.901       112.2670  4438.886       159.7087  4383.564       157.8468  663.9835 12.03539  659.8533 11.96954  0.000000       0.000000 
1 1 1 0  4  7  f 132.2282 2.165559  177.6882       5.506812  165.4580       8.937530  185.1725       6.991597  128.4651 3.484252  135.9914 2.572658  0.000000       0.000000 
1 1 1 0  4  8  o 320.0922 5.826138  1028.274       37.23860  1038.613       53.17497  1018.324       52.16618  321.6685 8.277639  318.5159 8.200990  0.000000       0.000000 
1 1 1 0  4  9  o 400.4246 6.333331  1593.355       47.03957  1565.632       56.58604  1655.365       84.62874  395.1411 7.165495  405.7082 10.44510  0.000000       0.000000 
1 1 1 0  4  10 o 52.69004 1.910618  28.02707       1.998209  28.66052       2.760981  27.33032       2.895611  53.33675 2.601446  52.04334 2.798986  0.000000       0.000000 
1 1 1 0  4  11 o 80.60934 2.018802  65.45094       3.103685  64.64091       5.197095  65.89997       3.869472  80.16562 3.253081  81.05307 2.391591  0.000000       0.000000 
1 1 1 0  4  12 f 100.4863 1.684103  101.3475       3.367745  102.8212       4.588330  99.62619       4.958616  101.2919 2.267431  99.68074 2.490697  0.000000       0.000000 
1 1 1 0  4  13 o 355.3532 4.601071  1272.864       32.67232  1286.352       46.61243  1259.836       45.80931  357.1953 6.529654  353.5111 6.484060  0.000000       0.000000 
1 1 1 0  4  14 o 25.95597 4.707840  7.908433       2.011503  7.794025       2.466768  8.135485       3.475056  26.47353 5.231597  25.43842 7.828501  0.000000       0.000000 
1 1 1 0  4  15 o 95.37015 2.271304  90.57056       4.176435  95.27439       6.928950  87.88647       5.234093  97.22784 3.573787  93.51246 2.804165  0.000000       0.000000 
1 1 1 0  4  16 o 40.71448 4.588385  17.53123       2.552957  17.28681       2.817235  18.65369       6.037276  41.04732 3.479792  40.38163 8.491417  0.000000       0.000000 
1 1 1 0  4  17 f 23.02338 6.104017  6.447310       2.423389  5.150550       2.841980  9.902616       4.639110  19.00784 7.685514  27.03893 9.485197  0.000000       0.000000 
1 1 1 0  4  18 o 102.1861 2.101507  104.9660       4.150187  103.2023       5.230480  107.9637       6.819017  101.1650 2.588880  103.2072 3.311045  0.000000       0.000000 
1 1 1 0  4  19 o 59.17766 2.857208  38.23481       3.018462  41.42290       3.672841  31.60100       5.298070  63.76221 2.892893  54.59310 4.928055  0.000000       0.000000 
1 1 1 0  4  20 o 12.38375 5.515251  0.2220467E-01  2.592883  -1.933775      3.064002  4.956461       4.866511  8.063046 5.608416  16.70444 9.498297  0.000000       0.000000 
1 1 1 0  4  21 o 17.38168 9.336165  6.122296       4.417019  6.122296       4.417019  6.122296       4.417019  17.38168 9.336165  17.38168 9.336165  0.000000       0.000000 
1 1 1 0  4  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 0  5  1  o 245.2328 3.665766  585.6506       14.93375  572.6548       16.84699  633.3165       32.26444  239.1864 3.523440  251.2792 6.429366  0.000000       0.000000 
1 1 1 0  5  2  o 718.2842 9.188000  5184.262       131.8944  5199.826       186.9889  5168.852       186.0682  719.3548 13.00648  717.2137 12.98109  0.000000       0.000000 
1 1 1 0  5  3  o 117.7991 1.881663  140.0323       4.231188  142.5976       5.284903  135.4520       7.061687  119.3458 2.215818  116.2523 3.041837  0.000000       0.000000 
1 1 1 0  5  4  o 19.25969 1.524635  3.794650       0.5695940 3.462886       0.7478506 4.252984       0.8790048 18.25438 2.095597  20.26501 2.215067  0.000000       0.000000 
1 1 1 0  5  5  o 174.4347 3.198649  304.9342       11.13317  298.0937       15.37181  312.4811       16.14606  172.3822 4.465281  176.4871 4.581124  0.000000       0.000000 
1 1 1 0  5  6  o 225.2597 2.901037  507.8906       13.05278  498.1842       18.09920  518.4101       18.84205  223.0201 4.060755  227.4993 4.144194  0.000000       0.000000 
1 1 1 0  5  7  o 148.3595 1.969641  219.2670       5.816868  208.4808       7.819866  232.6284       8.703483  144.2963 2.711794  152.4226 2.857291  0.000000       0.000000 
1 1 1 0  5  8  o 392.6310 6.137876  1559.062       45.97020  1504.901       76.79111  1589.312       57.38970  387.0609 9.934273  398.2010 7.211402  0.000000       0.000000 
1 1 1 0  5  9  o 162.0557 2.722725  258.7726       8.090900  252.2986       9.627086  274.3433       14.93010  158.7253 3.035101  165.3861 4.521182  0.000000       0.000000 
1 1 1 0  5  10 o 78.26259 1.614631  61.55808       2.516632  65.49485       3.529235  57.48540       3.589645  80.82957 2.186674  75.69561 2.376256  0.000000       0.000000 
1 1 1 0  5  11 o 139.3845 1.963876  194.4805       5.463955  191.3176       7.529248  197.9993       7.941632  138.1916 2.726573  140.5774 2.827197  0.000000       0.000000 
1 1 1 0  5  12 o 220.1636 3.555544  484.0990       14.65886  495.3635       25.80508  478.7321       17.81179  221.8693 5.824268  218.4579 4.079885  0.000000       0.000000 
1 1 1 0  5  13 o 150.6343 2.110916  227.5749       6.352262  229.9729       8.910931  225.0971       9.057778  151.4478 2.944397  149.8207 3.025623  0.000000       0.000000 
1 1 1 0  5  14 f 211.3260 3.450073  456.2699       13.96006  473.8164       17.61013  426.5954       22.90132  217.1204 4.058550  205.5315 5.580341  0.000000       0.000000 
1 1 1 0  5  15 o 51.61715 3.603100  29.85183       2.649058  31.22431       2.928443  23.67103       6.214506  55.63344 2.644683  47.60086 6.703356  0.000000       0.000000 
1 1 1 0  5  16 o 75.06761 2.098103  57.77765       3.051388  61.59253       3.963417  52.22562       4.781399  78.25787 2.538144  71.87735 3.341552  0.000000       0.000000 
1 1 1 0  5  17 o 193.5339 2.700469  378.2553       10.43152  377.9470       14.40928  378.5948       15.12124  193.4965 3.726480  193.5714 3.909410  0.000000       0.000000 
1 1 1 0  5  18 o 8.381606 4.227682  -3.925205      2.391251  -5.059848      2.879839  -1.405982      4.291131  6.247500 4.546995  10.51571 7.128675  0.000000       0.000000 
1 1 1 0  5  19 o 11.54973 5.141595  0.8920033      2.634530  2.644186       3.053602  -4.209844      5.210585  13.14727 7.506354  9.952193 7.028417  0.000000       0.000000 
1 1 1 0  5  20 o 11.71159 5.439839  0.5676223      3.092437  0.1482438      4.388796  0.9811544      4.358097  11.37926 7.564283  12.04391 7.819783  0.000000       0.000000 
1 1 1 0  5  21 o 43.00584 3.955580  21.10445       3.195016  26.12774       4.746447  16.94246       4.320412  48.20044 5.021014  37.81123 6.113582  0.000000       0.000000 
1 1 1 0  5  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 0  6  0  o 84.12917 1.549933  70.66888       2.596783  67.68277       3.517990  74.24355       3.849119  82.18351 2.143556  86.07482 2.239272  0.000000       0.000000 
1 1 1 0  6  1  o 464.3931 5.928645  2162.253       55.02433  2163.367       77.79282  2161.138       77.83951  464.5136 8.379668  464.2726 8.389070  0.000000       0.000000 
1 1 1 0  6  2  o 81.85617 1.545983  66.83752       2.517921  70.76826       3.758079  63.63568       3.391784  84.02979 2.239680  79.68255 2.131687  0.000000       0.000000 
1 1 1 0  6  3  o 354.3364 4.530484  1257.568       32.07259  1277.991       46.06758  1238.358       44.67926  357.1244 6.454503  351.5484 6.359286  0.000000       0.000000 
1 1 1 0  6  4  o 135.4148 1.769065  183.5391       4.785991  180.9218       6.668550  186.3193       6.872903  134.4199 2.482381  136.4096 2.521139  0.000000       0.000000 
1 1 1 0  6  5  o 27.26928 1.339042  7.574862       0.7175763 7.822108       0.9676469 7.272769       1.069609  27.80076 1.754710  26.73780 2.023148  0.000000       0.000000 
1 1 1 0  6  6  o 221.5754 3.514734  489.0323       14.54556  483.5098       17.62790  500.8144       25.74788  219.7161 4.014511  223.4346 5.770367  0.000000       0.000000 
1 1 1 0  6  7  o 190.4084 2.479247  362.7393       9.428185  371.4548       13.63269  354.7491       13.05312  192.5983 3.541826  188.2185 3.470178  0.000000       0.000000 
1 1 1 0  6  8  o 28.31428 3.969264  9.078675       1.951247  11.06655       2.743773  7.044626       2.775458  32.40636 4.356247  24.22219 6.636514  0.000000       0.000000 
1 1 1 0  6  9  o 76.04654 1.947569  58.90747       2.744708  60.41336       3.341795  55.78585       4.811421  77.62939 2.156079  74.46369 3.243982  0.000000       0.000000 
1 1 1 0  6  10 o 10.18155 4.433010  0.8984882      1.698180  1.085788       2.186196  0.6135505      2.696467  10.13364 6.098791  10.22947 6.435141  0.000000       0.000000 
1 1 1 0  6  11 o 30.87707 3.220440  10.31851       1.788571  11.05490       2.321789  9.243694       2.805025  32.63561 3.635347  29.11852 5.316877  0.000000       0.000000 
1 1 1 0  6  12 f 131.4373 2.270000  175.7607       5.811876  161.0085       9.074907  186.0188       7.567413  126.6360 3.589437  136.2385 2.779845  0.000000       0.000000 
1 1 1 0  6  13 o 234.7789 3.089159  553.5541       14.48947  547.7225       20.19341  559.7429       20.80258  233.5135 4.327137  236.0444 4.409933  0.000000       0.000000 
1 1 1 0  6  14 o 9.208164 4.491329  -2.716198      2.581432  -0.3817984     3.815854  -4.686067      3.505280  10.85850 7.155400  7.557830 5.430321  0.000000       0.000000 
1 1 1 0  6  15 o 37.06153 3.617928  15.49322       2.271974  18.17662       2.927489  11.42924       3.602701  42.12333 3.522468  31.99973 6.320589  0.000000       0.000000 
1 1 1 0  6  16 o 136.4572 2.136163  186.1482       5.775751  179.7206       7.635973  194.7425       8.829744  133.7515 2.857441  139.1628 3.176129  0.000000       0.000000 
1 1 1 0  6  17 o 40.01019 3.636259  15.06899       2.601174  12.45727       3.032326  22.34438       5.061055  34.20347 4.559948  45.81690 5.665369  0.000000       0.000000 
1 1 1 0  6  18 o 43.61465 5.723799  22.07194       2.800577  22.20667       3.006474  21.18818       7.700186  46.55178 3.261470  40.67753 10.97316  0.000000       0.000000 
1 1 1 0  6  19 o 11.85232 5.442714  0.5543799      2.555713  -0.8548281E-01 2.958910  2.434030       5.071388  9.475613 6.265440  14.22902 8.901505  0.000000       0.000000 
1 1 1 0  6  20 o 21.98481 6.849343  7.800940       3.156226  9.873466       4.863157  6.292668       4.148662  24.88656 10.05203  19.08306 9.306486  0.000000       0.000000 
1 1 1 0  6  21 o 13.25346 5.648676  2.707427       2.786862  5.280999       4.125863  0.5480063      3.779333  16.05045 8.892393  10.45648 6.968180  0.000000       0.000000 
1 1 1 0  6  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 0  7  1  o 380.6959 4.870654  1452.037       37.05346  1464.981       52.88187  1439.552       51.93398  382.3604 6.920249  379.0314 6.855890  0.000000       0.000000 
1 1 1 0  7  2  o 318.0850 4.061179  1013.073       25.80803  996.9846       35.92463  1030.232       37.09987  315.4783 5.697828  320.6917 5.788562  0.000000       0.000000 
1 1 1 0  7  3  o 265.9601 4.147554  716.3325       21.13736  735.7036       26.58989  683.0749       34.84056  271.0027 4.909433  260.9176 6.686277  0.000000       0.000000 
1 1 1 0  7  4  o 188.0468 2.424181  354.1896       9.110400  354.0282       12.86791  354.3518       12.90025  188.0042 3.424778  188.0895 3.431836  0.000000       0.000000 
1 1 1 0  7  5  o 214.9624 2.767649  462.7615       11.88760  468.8849       17.01987  456.9289       16.61081  216.3497 3.936327  213.5750 3.891639  0.000000       0.000000 
1 1 1 0  7  6  o 243.4157 3.134174  593.4008       15.24532  587.6165       21.37636  599.3884       21.74874  242.2090 4.416070  244.6225 4.448653  0.000000       0.000000 
1 1 1 0  7  7  o 203.3098 2.642947  413.1640       10.72295  400.5221       14.69343  427.5681       15.68407  199.9901 3.676311  206.6295 3.798081  0.000000       0.000000 
1 1 1 0  7  8  o 144.3151 2.777496  208.6491       7.999647  203.7726       11.10287  213.9135       11.53598  142.5617 3.900513  146.0685 3.955241  0.000000       0.000000 
1 1 1 0  7  9  o 20.97521 5.594412  5.383637       1.914083  4.966098       2.161689  6.899453       4.118772  19.90676 6.210834  22.04366 9.306737  0.000000       0.000000 
1 1 1 0  7  10 o 103.6999 1.637800  107.5546       3.386159  105.1028       4.622172  110.3947       4.974747  102.4291 2.258722  104.9706 2.372285  0.000000       0.000000 
1 1 1 0  7  11 o 111.6286 1.707551  124.6926       3.802922  122.0383       5.219468  127.6961       5.552231  110.3664 2.367034  112.8907 2.461722  0.000000       0.000000 
1 1 1 0  7  12 o 112.7355 2.101378  127.6304       4.579190  126.9724       7.469549  128.0266       5.796105  112.4564 3.327510  113.0146 2.567263  0.000000       0.000000 
1 1 1 0  7  13 o 73.77486 1.682702  54.46986       2.463241  52.99234       3.293729  56.34492       3.710489  72.65372 2.271616  74.89599 2.483082  0.000000       0.000000 
1 1 1 0  7  14 o 29.44589 5.453710  10.47608       2.739993  9.762189       4.237577  10.98897       3.591859  27.70655 8.730435  31.18524 6.538448  0.000000       0.000000 
1 1 1 0  7  15 o 160.4018 2.294584  258.3704       7.341626  258.0709       10.08771  258.7078       10.70502  160.3228 3.148771  160.4807 3.338517  0.000000       0.000000 
1 1 1 0  7  16 o 52.91415 2.653264  28.19417       2.593281  27.53853       3.132948  29.62100       4.621740  52.12242 3.026659  53.70588 4.358736  0.000000       0.000000 
1 1 1 0  7  17 o 39.93262 4.264695  17.01902       3.243683  16.40635       4.488743  17.68859       4.692563  39.06379 6.082952  40.80145 5.978978  0.000000       0.000000 
1 1 1 0  7  18 o 75.01651 2.337106  57.00089       3.145706  56.74236       3.716170  57.65444       5.908513  74.97947 2.484107  75.05356 3.959479  0.000000       0.000000 
1 1 1 0  7  19 o 52.47434 3.029086  28.78514       2.758781  28.62888       3.220884  29.21556       5.345450  52.82034 3.070542  52.12834 5.222377  0.000000       0.000000 
1 1 1 0  7  20 o 15.81691 6.471438  4.298357       3.260547  3.805536       5.170321  4.623757       4.201273  15.39028 9.317039  16.24354 8.983920  0.000000       0.000000 
1 1 1 0  7  21 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 0  7  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 0  8  0  o 452.3927 8.174240  2053.597       73.85005  2063.380       104.9343  2043.997       103.9521  453.4586 11.58721  451.3268 11.53297  0.000000       0.000000 
1 1 1 0  8  1  o 4.332431 1.850736  0.1805853      0.2846412 0.2706702      0.4359939 0.1136674      0.3757727 4.744572 2.782757  3.920290 2.440727  0.000000       0.000000 
1 1 1 0  8  2  o 483.1466 6.177951  2340.526       59.63607  2304.375       83.12634  2378.864       85.60453  479.3102 8.677806  486.9829 8.795682  0.000000       0.000000 
1 1 1 0  8  3  o 217.4110 3.951635  474.0815       17.15365  480.5688       24.57274  467.9153       23.95684  218.8599 5.622028  215.9621 5.554681  0.000000       0.000000 
1 1 1 0  8  4  o 266.4035 3.414569  710.0892       18.15449  688.6209       24.89547  734.4713       26.53118  262.1163 4.752425  270.6907 4.904241  0.000000       0.000000 
1 1 1 0  8  5  o 117.1592 1.569394  136.6923       3.659874  145.5571       5.479618  129.5528       4.917567  120.5698 2.274190  113.7486 2.163342  0.000000       0.000000 
1 1 1 0  8  6  o 219.3713 3.482091  479.1363       14.24833  491.2308       25.29204  473.5134       17.24528  221.3015 5.722865  217.4411 3.968458  0.000000       0.000000 
1 1 1 0  8  7  f 16.04877 4.279831  3.558108       1.284659  3.793720       1.583224  3.103985       2.198012  17.56457 5.190216  14.53297 6.806577  0.000000       0.000000 
1 1 1 0  8  8  o 159.2468 2.593460  256.8121       7.951893  243.5368       12.93903  264.8692       10.08017  155.8550 4.157532  162.6387 3.101462  0.000000       0.000000 
1 1 1 0  8  9  o 154.3457 2.587030  239.0542       7.479261  239.6328       9.120319  237.8661       13.06947  154.6908 2.950313  154.0007 4.250476  0.000000       0.000000 
1 1 1 0  8  10 o 26.88829 4.374694  8.175349       1.985890  8.675805       3.269628  7.882809       2.499813  27.10110 6.992435  26.67547 5.259054  0.000000       0.000000 
1 1 1 0  8  11 o 38.17128 3.017238  15.42597       1.919043  15.89336       2.227069  14.07818       3.781850  39.54711 2.845260  36.79545 5.321596  0.000000       0.000000 
1 1 1 0  8  12 o 65.22060 1.984541  42.82115       2.557861  42.79346       3.866131  42.84271       3.411162  65.17452 2.979341  65.26667 2.622430  0.000000       0.000000 
1 1 1 0  8  13 o 115.4183 2.244986  133.8730       4.771760  134.0225       5.735452  133.5369       8.600696  115.6182 2.482891  115.2185 3.741002  0.000000       0.000000 
1 1 1 0  8  14 o 27.71095 4.399305  8.742270       2.012464  8.759301       2.471323  8.708743       3.467334  28.70457 4.593147  26.71733 7.504567  0.000000       0.000000 
1 1 1 0  8  15 o 48.22854 2.735119  24.80530       2.430469  27.14820       3.046652  20.70446       4.030715  51.78519 2.961876  44.67190 4.599000  0.000000       0.000000 
1 1 1 0  8  16 o 161.7835 2.935633  256.8330       8.465351  248.4017       9.868317  280.3233       16.47176  157.1954 3.141667  166.3716 4.960010  0.000000       0.000000 
1 1 1 0  8  17 o 78.63429 2.537896  61.68431       3.935249  71.82444       6.095249  54.43642       5.153182  84.09063 3.638905  73.17796 3.538648  0.000000       0.000000 
1 1 1 0  8  18 o 47.67419 3.322567  25.68862       2.579511  27.78477       3.001551  19.76719       5.044847  52.25273 2.890724  43.09566 5.983438  0.000000       0.000000 
1 1 1 0  8  19 o 10.98905 5.108170  -0.7616355     2.240044  -1.984529      2.559093  3.245939       4.632683  7.192696 5.036084  14.78540 8.888839  0.000000       0.000000 
1 1 1 0  8  20 o 15.39121 6.327621  3.613677       3.053138  5.835963       5.075932  2.353879       3.821784  17.81467 9.865916  12.96775 7.925836  0.000000       0.000000 
1 1 1 0  8  21 f 12.94622 5.338163  2.890285       2.425557  0.9158559      3.658936  4.438189       3.239708  10.65168 7.014464  15.24076 8.048680  0.000000       0.000000 
1 1 1 0  9  1  o 60.60819 1.212080  36.73022       1.464096  35.30211       1.999960  38.37938       2.149172  59.34124 1.688152  61.87515 1.739740  0.000000       0.000000 
1 1 1 0  9  2  o 26.66279 1.075937  7.144019       0.5717243 7.144019       0.5717243 7.144019       0.5717243 26.66279 1.075937  26.66279 1.075937  0.000000       0.000000 
1 1 1 0  9  3  o 48.63992 1.023066  24.14341       0.9698879 21.46204       1.493119  26.10064       1.275664  46.23912 1.618904  51.04071 1.251323  0.000000       0.000000 
1 1 1 0  9  4  o 192.5772 2.482274  371.3873       9.551630  367.4757       13.35143  375.4879       13.67030  191.5398 3.487872  193.6146 3.532914  0.000000       0.000000 
1 1 1 0  9  5  o 286.1950 3.678077  820.2441       21.02810  835.2753       30.28557  806.2524       29.21953  288.7226 5.248627  283.6674 5.154115  0.000000       0.000000 
1 1 1 0  9  6  o 467.7756 7.320580  2210.705       65.03513  2158.520       109.9886  2238.758       80.64281  463.1505 11.89133  472.4008 8.541657  0.000000       0.000000 
1 1 1 0  9  7  o 105.3755 2.144810  111.1885       4.508689  115.6755       6.526920  107.0932       6.235554  107.4102 3.043714  103.3409 3.022687  0.000000       0.000000 
1 1 1 0  9  8  o 108.6354 2.275380  117.2989       4.899027  110.0329       6.479452  126.9964       7.485468  104.7444 3.098965  112.5264 3.332540  0.000000       0.000000 
1 1 1 0  9  9  f 10.24770 4.563969  0.7260792      1.781387  1.066558       2.069480  -0.2478243     3.500051  9.932510 5.954637  10.56290 6.918204  0.000000       0.000000 
1 1 1 0  9  10 o 145.2300 1.996578  210.2949       5.769729  201.3072       7.746727  221.4915       8.646474  141.7652 2.734508  148.6948 2.909943  0.000000       0.000000 
1 1 1 0  9  11 o 62.10862 1.660404  38.70863       2.034611  38.39595       2.685491  39.12994       3.117300  61.83443 2.177422  62.38281 2.507308  0.000000       0.000000 
1 1 1 0  9  12 o 79.01099 1.874212  62.66814       2.896942  62.87900       4.571044  62.52660       3.745091  79.08836 2.898327  78.93360 2.377055  0.000000       0.000000 
1 1 1 0  9  13 o 75.51282 2.177693  56.17793       2.865263  54.91302       3.309306  59.96546       5.726454  73.96460 2.241623  77.06104 3.734236  0.000000       0.000000 
1 1 1 0  9  14 o 82.74471 1.770380  68.99046       2.891195  70.39718       3.836656  67.14188       4.398152  83.75500 2.294210  81.73441 2.696958  0.000000       0.000000 
1 1 1 0  9  15 o 92.58627 1.887244  86.36852       3.436126  87.59258       4.506608  84.66875       5.310608  93.41311 2.415772  91.75942 2.900138  0.000000       0.000000 
1 1 1 0  9  16 o 21.27211 5.580333  6.759520       2.396833  7.957992       2.882654  4.075197       4.314159  25.96725 6.418804  16.57696 9.130138  0.000000       0.000000 
1 1 1 0  9  17 o 58.49871 2.454690  34.68181       2.641014  34.25596       3.179580  35.62934       4.742829  58.14344 2.747374  58.85398 4.068655  0.000000       0.000000 
1 1 1 0  9  18 o 76.74346 2.757716  60.14594       4.202480  64.90525       6.125079  55.91273       5.776625  79.64098 3.864843  73.84594 3.934841  0.000000       0.000000 
1 1 1 0  9  19 o 30.03075 4.979389  10.13622       2.384947  9.029444       2.801525  13.04996       4.545572  27.92849 5.659538  32.13301 8.194321  0.000000       0.000000 
1 1 1 0  9  20 o 22.05793 6.044517  7.951176       2.796955  5.354381       4.537004  9.543051       3.552260  17.15052 9.389377  26.96535 7.614745  0.000000       0.000000 
1 1 1 0  9  21 o 8.160258 5.774895  -2.437811      3.567364  -2.437811      3.567364  -2.437811      3.567364  8.160258 5.774895  8.160258 5.774895  0.000000       0.000000 
1 1 1 0  10 0  o 354.5910 6.416211  1254.741       45.23849  1191.590       60.65996  1333.878       67.90514  344.6093 8.814044  364.5727 9.326503  0.000000       0.000000 
1 1 1 0  10 1  o 62.25742 1.087302  37.63419       1.225071  36.10334       1.439104  41.66333       2.334702  60.04841 1.199353  64.46642 1.813962  0.000000       0.000000 
1 1 1 0  10 2  o 130.8453 2.079608  172.0596       5.137379  173.1480       6.318904  169.9374       8.823481  131.5007 2.404407  130.1900 3.393804  0.000000       0.000000 
1 1 1 0  10 3  o 134.1400 2.473084  179.6695       6.602698  171.7188       8.910072  189.3532       9.833293  130.8649 3.409428  137.4152 3.583348  0.000000       0.000000 
1 1 1 0  10 4  o 205.0256 3.250541  416.5696       12.34997  408.7502       14.83849  434.1968       22.27883  202.0155 3.675328  208.0357 5.362466  0.000000       0.000000 
1 1 1 0  10 5  o 144.9366 2.690295  210.5394       7.785027  213.6127       11.14486  207.6109       10.87933  145.9695 3.823338  143.9037 3.785875  0.000000       0.000000 
1 1 1 0  10 6  o 129.5174 2.462814  167.7989       6.358489  174.2797       9.326866  162.1712       8.691263  131.8482 3.542631  127.1867 3.422217  0.000000       0.000000 
1 1 1 0  10 7  o 17.13063 4.083797  3.556222       1.609887  0.8103637      2.169506  6.920979       2.401589  9.656361 5.936619  24.60490 5.609468  0.000000       0.000000 
1 1 1 0  10 8  o 269.4159 4.924284  728.5406       26.49381  727.3398       37.33807  729.7584       37.59911  269.1945 6.945390  269.6373 6.982537  0.000000       0.000000 
1 1 1 0  10 9  o 79.36215 2.131822  62.24320       3.328471  57.32489       4.306953  69.53641       5.244714  75.53605 2.859851  83.18825 3.162263  0.000000       0.000000 
1 1 1 0  10 10 o 137.9354 1.929796  190.4438       5.314188  187.1431       7.334064  194.0923       7.710880  136.6806 2.685232  139.1902 2.772359  0.000000       0.000000 
1 1 1 0  10 11 o 64.55664 1.662735  41.54119       2.100144  40.25086       2.700222  43.51689       3.341238  63.31854 2.137592  65.79475 2.547440  0.000000       0.000000 
1 1 1 0  10 12 o 124.1959 2.223650  153.4418       5.257864  159.1817       8.975025  150.4425       6.487729  125.8901 3.570973  122.5016 2.650780  0.000000       0.000000 
1 1 1 0  10 13 o 9.411640 4.523722  -0.6503773     2.005025  -0.2201813     2.227597  -2.486182      4.601682  8.332088 5.481757  10.49119 7.197678  0.000000       0.000000 
1 1 1 0  10 14 o 16.38352 5.684886  4.063569       2.170542  4.559837       2.426049  2.072828       4.859018  18.18991 7.046679  14.57712 8.922783  0.000000       0.000000 
1 1 1 0  10 15 o 9.670426 4.470897  -0.3014647     2.127886  0.9440205      2.661470  -2.508224      3.542662  10.55054 6.531311  8.790311 6.107180  0.000000       0.000000 
1 1 1 0  10 16 o 151.4001 2.249014  230.5054       6.781037  227.0298       9.193774  234.6519       10.04193  150.1866 3.063624  152.6136 3.293398  0.000000       0.000000 
1 1 1 0  10 17 o 39.59563 3.561304  16.29048       2.480597  15.84732       2.942138  17.38002       4.613227  38.98779 3.841306  40.20346 5.997993  0.000000       0.000000 
1 1 1 0  10 18 o 43.94580 3.323401  18.24784       2.497339  16.24813       2.838660  25.09550       5.252925  39.52463 3.649221  48.36698 5.555463  0.000000       0.000000 
1 1 1 0  10 19 o 42.48129 3.312994  19.16672       2.707229  19.33118       3.390572  18.87745       4.496679  42.79659 4.027579  42.16599 5.261399  0.000000       0.000000 
1 1 1 0  10 20 o 61.80240 3.703801  42.12272       4.430540  46.19212       5.977117  37.16002       6.600643  65.80903 4.586245  57.79576 5.817122  0.000000       0.000000 
1 1 1 0  10 21 o 18.04830 4.547024  4.349934       2.393073  10.51377       3.395838  -1.730958      3.372911  27.90344 7.045929  8.193167 5.749487  0.000000       0.000000 
1 1 1 0  11 1  o 271.0222 4.267956  730.8391       21.52066  720.2039       25.97201  754.1382       38.44165  268.0641 4.847906  273.9804 7.025640  0.000000       0.000000 
1 1 1 0  11 2  o 442.9066 6.652268  1919.199       49.01856  1876.429       55.34458  2074.858       105.5837  432.5254 6.400981  453.2879 11.66354  0.000000       0.000000 
1 1 1 0  11 3  o 151.1391 2.784978  228.9897       8.403522  232.4259       12.05248  225.7388       11.72311  152.2416 3.964294  150.0366 3.912644  0.000000       0.000000 
1 1 1 0  11 4  o 31.31729 1.889455  10.00004       1.165513  9.471657       1.604526  10.59027       1.695830  30.42360 2.676363  32.21098 2.667814  0.000000       0.000000 
1 1 1 0  11 5  o 201.2363 3.680305  405.7336       14.78001  396.4705       20.44589  415.8720       21.39024  198.8341 5.149096  203.6384 5.259790  0.000000       0.000000 
1 1 1 0  11 6  o 622.6906 7.982306  3891.210       99.26004  3799.618       137.1457  3991.966       143.8434  615.0286 11.15774  630.3526 11.41813  0.000000       0.000000 
1 1 1 0  11 7  o 408.2911 5.227978  1670.150       42.64275  1643.326       59.31417  1698.846       61.34921  404.9046 7.329825  411.6776 7.456585  0.000000       0.000000 
1 1 1 0  11 8  f 38.86915 2.339456  15.30941       1.750410  20.07148       2.614725  11.44213       2.356302  44.49977 2.964724  33.23853 3.619755  0.000000       0.000000 
1 1 1 0  11 9  o 82.56718 1.894744  68.68286       2.838463  69.06203       3.379650  67.77504       5.229401  83.01868 2.038202  82.11569 3.194676  0.000000       0.000000 
1 1 1 0  11 10 o 16.74107 4.696744  3.500033       1.492441  2.541565       1.827234  5.420910       2.586755  13.12583 6.201012  20.35632 7.055854  0.000000       0.000000 
1 1 1 0  11 11 o 46.33569 1.906398  20.85345       1.718341  17.28671       2.185076  26.63407       2.781749  41.30246 2.668031  51.36892 2.723788  0.000000       0.000000 
1 1 1 0  11 12 o 13.24349 5.039064  2.301778       1.899104  3.688948       2.816167  1.144811       2.571901  15.73145 7.668345  10.75553 6.539506  0.000000       0.000000 
1 1 1 0  11 13 o 98.48554 2.459560  96.98658       4.804422  92.11063       6.403562  103.2661       7.267012  95.68275 3.355272  101.2883 3.597207  0.000000       0.000000 
1 1 1 0  11 14 o 147.6607 2.651041  215.1073       7.069824  209.7455       8.324165  228.9864       13.39263  144.5833 2.881225  150.7380 4.450911  0.000000       0.000000 
1 1 1 0  11 15 f 62.65440 2.167619  39.81092       2.603616  40.25455       3.283084  39.05906       4.274042  63.21749 2.606245  62.09132 3.464358  0.000000       0.000000 
1 1 1 0  11 16 o 8.775793 4.284456  -1.647167      2.252469  -0.5971865     2.618152  -4.638119      4.418847  8.609022 5.752692  8.942563 6.350810  0.000000       0.000000 
1 1 1 0  11 17 o 31.30884 6.239090  11.95129       2.711362  11.82211       2.978530  12.57600       6.550070  33.78503 4.419245  28.83264 11.66942  0.000000       0.000000 
1 1 1 0  11 18 o 54.71732 4.125194  34.29893       2.974840  35.47589       3.248327  28.17904       7.407127  59.11518 2.760342  50.31946 7.774922  0.000000       0.000000 
1 1 1 0  11 19 o 29.69767 6.566494  12.18638       3.369789  12.33373       5.378589  12.09117       4.323535  28.75143 10.27231  30.64390 8.182603  0.000000       0.000000 
1 1 1 0  11 20 o 13.46404 8.534015  2.454085       4.835240  2.454085       4.835240  2.454085       4.835240  13.46404 8.534015  13.46404 8.534015  0.000000       0.000000 
1 1 1 0  11 21 o 21.75098 5.787747  7.939171       2.371956  8.701648       3.344195  7.167268       3.364804  23.58169 7.951667  19.92026 8.412077  0.000000       0.000000 
1 1 1 0  12 0  o 59.68429 1.716798  35.71348       2.045574  35.71348       2.045574  35.71348       2.045574  59.68429 1.716798  59.68429 1.716798  0.000000       0.000000 
1 1 1 0  12 1  o 147.9449 2.707200  219.1561       7.988566  213.0764       10.97410  226.0095       11.65138  145.7676 3.769831  150.1223 3.886399  0.000000       0.000000 
1 1 1 0  12 2  o 22.24644 1.020262  4.899265       0.4436806 5.689110       0.7033476 4.377240       0.5718012 23.71004 1.495472  20.78284 1.388274  0.000000       0.000000 
1 1 1 0  12 3  o 168.2696 3.077663  283.7592       10.33726  278.7816       14.35478  289.1211       14.89856  166.7390 4.310950  169.8002 4.393605  0.000000       0.000000 
1 1 1 0  12 4  o 329.2659 4.212690  1086.136       27.71465  1101.734       39.73707  1071.362       38.67344  331.5646 5.996738  326.9672 5.918292  0.000000       0.000000 
1 1 1 0  12 5  o 474.9613 6.084230  2262.652       57.74596  2237.468       80.89152  2288.822       82.46136  472.2701 8.570417  477.6524 8.638249  0.000000       0.000000 
1 1 1 0  12 6  o 225.1133 3.546930  511.2188       15.19128  519.1573       18.88676  496.6714       25.56694  227.6851 4.150642  222.5415 5.752827  0.000000       0.000000 
1 1 1 0  12 7  o 114.6440 2.316068  131.0246       5.280104  123.5708       7.094382  140.2808       7.905721  111.0082 3.201307  118.2797 3.347884  0.000000       0.000000 
1 1 1 0  12 8  f 213.1762 2.775586  454.9583       11.82011  448.1343       16.44091  462.2592       17.00571  211.5238 3.889238  214.8286 3.960978  0.000000       0.000000 
1 1 1 0  12 9  o 278.2748 4.435615  768.3658       22.89618  801.8029       41.23103  753.4573       27.53134  282.4107 7.310689  274.1390 5.025190  0.000000       0.000000 
1 1 1 0  12 10 o 138.6685 2.365228  195.4263       6.245516  201.9175       7.813235  183.9382       10.39422  141.9683 2.754065  135.3687 3.846080  0.000000       0.000000 
1 1 1 0  12 11 o 139.7813 1.958610  195.8082       5.467409  195.9250       7.601858  195.6831       7.869238  139.8298 2.720551  139.7329 2.818370  0.000000       0.000000 
1 1 1 0  12 12 o 99.64613 1.951722  100.3302       3.797158  96.29623       5.968547  103.0731       4.921604  97.90750 3.054595  101.3848 2.430292  0.000000       0.000000 
1 1 1 0  12 13 o 61.66269 2.238487  37.47693       2.405588  36.50821       2.780439  40.36061       4.797196  60.25072 2.314824  63.07466 3.832086  0.000000       0.000000 
1 1 1 0  12 14 o 180.8160 2.481571  328.1643       8.952965  322.7950       12.28411  334.2479       13.07575  179.2575 3.429185  182.3744 3.587960  0.000000       0.000000 
1 1 1 0  12 15 o 67.73807 2.053604  45.88356       2.612487  45.12205       3.189035  47.43737       4.555379  66.97852 2.387268  68.49763 3.342170  0.000000       0.000000 
1 1 1 0  12 16 o 39.77076 3.444695  17.18253       2.184391  17.73670       2.524101  15.52937       4.359554  41.66537 3.062031  37.87615 6.171521  0.000000       0.000000 
1 1 1 0  12 17 o 65.69028 3.151216  45.62760       3.196618  46.36698       3.571001  42.64568       7.171418  67.72813 2.645042  63.65242 5.720525  0.000000       0.000000 
1 1 1 0  12 18 o 72.62355 2.325576  53.44785       3.079274  53.01484       3.676190  54.46600       5.637180  72.40043 2.545673  72.84666 3.892654  0.000000       0.000000 
1 1 1 0  12 19 o 85.41395 2.781432  74.68086       4.544825  79.49836       7.646370  72.04920       5.651455  87.12485 4.412190  83.70305 3.387925  0.000000       0.000000 
1 1 1 0  12 20 f 28.10751 6.808907  11.15536       3.293805  9.114453       4.016233  15.34818       5.756516  24.32697 8.953913  31.88805 10.26023  0.000000       0.000000 
1 1 1 0  12 21 o 7.452470 3.720337  -1.935891      2.071018  -1.200270      2.718327  -2.953625      3.197363  7.623532 5.300988  7.281407 5.221414  0.000000       0.000000 
1 1 1 0  13 1  o 200.9780 2.577621  404.2408       10.34706  413.3070       14.94977  395.9043       14.33545  203.1383 3.682404  198.8178 3.607827  0.000000       0.000000 
1 1 1 0  13 2  o 417.3484 5.333980  1746.775       44.47726  1722.656       62.01073  1772.330       63.82938  414.3893 7.487642  420.3075 7.598722  0.000000       0.000000 
1 1 1 0  13 3  o 268.5804 3.948274  733.3476       18.77831  745.7318       22.05715  700.7321       35.79539  272.9150 4.043016  264.2458 6.783030  0.000000       0.000000 
1 1 1 0  13 4  o 402.5861 5.151227  1623.885       41.42371  1593.189       57.45955  1657.102       59.77287  398.6340 7.212327  406.5381 7.356827  0.000000       0.000000 
1 1 1 0  13 5  o 159.2497 2.083243  253.9260       6.629956  253.6595       9.349435  254.1957       9.403143  159.1660 2.939245  159.3334 2.953041  0.000000       0.000000 
1 1 1 0  13 6  o 539.2935 6.908220  2917.768       74.44829  2888.708       104.3445  2947.901       106.2530  536.5634 9.730556  542.0236 9.808683  0.000000       0.000000 
1 1 1 0  13 7  o 186.7209 2.453217  349.1154       9.153502  352.0650       13.04848  346.2576       12.84396  187.4971 3.482329  185.9447 3.456368  0.000000       0.000000 
1 1 1 0  13 8  o 83.54237 1.986807  69.08898       3.248342  65.40360       4.157754  74.86272       5.204099  80.73713 2.580666  86.34763 3.021552  0.000000       0.000000 
1 1 1 0  13 9  o 114.9146 1.668955  132.1204       3.826770  129.5482       5.253569  135.0277       5.585402  113.7269 2.311860  116.1023 2.407686  0.000000       0.000000 
1 1 1 0  13 10 o 79.74152 1.493896  63.88671       2.363692  65.05095       3.185563  62.46048       3.525800  80.56567 1.979650  78.91737 2.237830  0.000000       0.000000 
1 1 1 0  13 11 o 21.41510 4.068160  5.093661       1.579247  2.893839       1.981836  8.920533       2.613941  14.04156 6.469252  28.78863 4.934416  0.000000       0.000000 
1 1 1 0  13 12 o 141.4727 2.415454  199.6174       6.468402  205.0883       11.15360  196.8449       7.940001  142.8386 3.910748  140.1068 2.836144  0.000000       0.000000 
1 1 1 0  13 13 o 100.3866 2.118053  100.8203       3.865866  100.1790       4.594888  102.3744       7.152316  99.94252 2.301478  100.8306 3.556373  0.000000       0.000000 
1 1 1 0  13 14 o 23.67777 5.071445  6.915712       1.939640  6.818886       2.281121  7.168452       3.685456  24.49448 5.316939  22.86107 8.637612  0.000000       0.000000 
1 1 1 0  13 15 o 10.31664 4.688799  0.1888521      2.201051  1.423791       2.596942  -2.960861      4.147392  11.16492 6.680804  9.468367 6.580746  0.000000       0.000000 
1 1 1 0  13 16 o 20.64811 6.117006  6.075443       3.258137  0.7710052      4.927046  10.19753       4.343355  13.18267 8.472442  28.11355 8.825462  0.000000       0.000000 
1 1 1 0  13 17 o 35.05609 4.541062  13.85238       2.301434  13.89300       2.617466  13.71399       4.831479  36.51694 3.650190  33.59524 8.316315  0.000000       0.000000 
1 1 1 0  13 18 o 28.33031 5.228032  9.919604       2.272938  10.00982       2.630905  9.654088       4.513391  30.70778 4.433633  25.95284 9.469539  0.000000       0.000000 
1 1 1 0  13 19 o 20.29554 6.873299  6.141768       4.172640  12.68451       5.806669  -0.8441209     6.000094  28.25460 10.89126  12.33647 8.387460  0.000000       0.000000 
1 1 1 0  13 20 o 26.09504 6.605097  10.28494       3.097136  8.981938       3.983411  12.27666       4.924901  23.96656 8.952822  28.22353 9.713713  0.000000       0.000000 
1 1 1 0  13 21 o 12.74945 5.257418  2.973958       2.446457  4.466127       3.036910  0.2155336      4.129081  15.18366 7.852572  10.31524 6.992773  0.000000       0.000000 
1 1 1 0  14 0  o 517.8563 9.376435  2694.591       96.93845  2738.297       139.3110  2653.562       134.9751  521.9122 13.36564  513.8004 13.15408  0.000000       0.000000 
1 1 1 0  14 1  o 393.1773 5.021934  1550.182       39.46091  1545.287       55.63224  1555.138       55.98172  392.5538 7.091105  393.8009 7.113053  0.000000       0.000000 
1 1 1 0  14 2  o 42.04453 1.188263  17.49984       0.9876989 15.69399       1.300427  19.96181       1.518403  39.51056 1.651913  44.57850 1.708526  0.000000       0.000000 
1 1 1 0  14 3  o 363.5237 5.717546  1321.732       38.99060  1313.390       47.50548  1338.953       68.25210  361.9861 6.566609  365.0613 9.361674  0.000000       0.000000 
1 1 1 0  14 4  o 293.1260 4.606699  862.8755       25.52715  857.5074       43.79721  865.6375       31.41491  292.3036 7.502687  293.9484 5.347561  0.000000       0.000000 
1 1 1 0  14 5  o 199.4424 3.146900  402.0932       11.98185  410.9328       14.98242  386.4080       19.95766  202.5769 3.700716  196.3080 5.090837  0.000000       0.000000 
1 1 1 0  14 6  o 89.18797 1.359465  79.66475       2.422393  79.85686       3.416589  79.47056       3.435048  89.29676 1.915014  89.07917 1.930104  0.000000       0.000000 
1 1 1 0  14 7  o 133.2140 1.829616  177.7091       4.870365  178.1414       6.866545  177.2714       6.909125  133.3780 2.576236  133.0499 2.598652  0.000000       0.000000 
1 1 1 0  14 8  o 230.1832 2.988449  530.9124       13.74739  530.9617       19.41101  530.8628       19.47263  230.1947 4.219381  230.1717 4.233219  0.000000       0.000000 
1 1 1 0  14 9  o 56.34498 1.983410  32.58273       2.136156  29.77539       3.455931  34.31849       2.717447  54.26078 3.207876  58.42918 2.333493  0.000000       0.000000 
1 1 1 0  14 10 o 123.7320 1.772183  153.3234       4.373912  152.1899       6.001153  154.6077       6.388272  123.2505 2.436659  124.2135 2.573951  0.000000       0.000000 
1 1 1 0  14 11 o 35.49234 2.415345  12.94007       1.600565  12.88317       1.978916  13.04769       2.721721  35.54050 2.818772  35.44418 3.923022  0.000000       0.000000 
1 1 1 0  14 12 o 274.4162 4.389159  758.3818       22.65443  764.7403       39.37853  755.2362       27.69683  274.8549 7.174341  273.9776 5.058428  0.000000       0.000000 
1 1 1 0  14 13 o 50.12193 2.107178  26.70683       1.974130  30.48783       2.534231  20.87140       3.148326  55.03428 2.311221  45.20958 3.524069  0.000000       0.000000 
1 1 1 0  14 14 o 123.5221 1.905168  152.4018       4.667218  147.5052       6.192687  158.8403       7.101050  121.2548 2.556114  125.7895 2.825764  0.000000       0.000000 
1 1 1 0  14 15 o 125.7661 2.000760  158.7056       4.998589  157.0112       6.705797  160.8242       7.498600  125.0398 2.684217  126.4923 2.967682  0.000000       0.000000 
1 1 1 0  14 16 o 14.83006 5.685615  3.018515       2.130617  2.568766       2.502000  4.205195       4.064141  13.08954 7.027829  16.57059 8.939491  0.000000       0.000000 
1 1 1 0  14 17 o 14.81643 5.303932  3.498394       2.142897  4.457249       2.428960  0.1317212      4.551393  17.61260 7.102270  12.02025 7.879375  0.000000       0.000000 
1 1 1 0  14 18 o 101.9984 2.109645  105.2565       4.156034  103.7383       5.237454  107.8378       6.829499  101.2136 2.591089  102.7831 3.329964  0.000000       0.000000 
1 1 1 0  14 19 o 59.55365 3.290896  37.02913       3.775801  40.76899       6.163841  34.78286       4.776991  61.62680 5.067423  57.48050 4.200145  0.000000       0.000000 
1 1 1 0  14 20 o 10.72481 4.912812  0.6926472      2.519903  2.430742       3.423678  -1.361976      3.722394  12.32498 7.518065  9.124645 6.326262  0.000000       0.000000 
1 1 1 0  14 21 o 11.48017 4.995443  2.207808       2.380149  3.405949       2.691688  -2.087936      5.096712  13.23006 7.235229  9.730275 6.889793  0.000000       0.000000 
1 1 1 0  15 1  o 295.8863 4.641418  877.2779       25.84126  880.0619       44.85947  875.8953       31.61338  296.0969 7.586168  295.6757 5.349867  0.000000       0.000000 
1 1 1 0  15 2  o 13.99158 1.835618  2.141248       0.4526894 1.660665       0.6130894 2.717349       0.6712564 11.91885 2.976157  16.06430 2.149526  0.000000       0.000000 
1 1 1 0  15 3  o 22.15740 1.504139  4.252765       0.5370884 3.758459       0.5930730 6.506371       1.266337  19.19686 1.564941  25.11794 2.569182  0.000000       0.000000 
1 1 1 0  15 4  o 8.300781 2.939759  1.035377       0.6034367 1.227681       0.6688292 0.1937015      1.399246  9.446595 3.709610  7.154967 4.561528  0.000000       0.000000 
1 1 1 0  15 5  o 174.2700 2.274358  304.0899       7.921009  304.2476       11.19448  303.9318       11.20954  174.3155 3.213419  174.2245 3.219434  0.000000       0.000000 
1 1 1 0  15 6  o 105.3516 1.517358  110.8040       3.184605  107.0245       4.311281  115.3427       4.724445  103.3820 2.087018  107.3212 2.203146  0.000000       0.000000 
1 1 1 0  15 7  o 205.6507 3.290132  419.4219       12.58719  436.2504       22.53224  411.7880       15.17596  208.5356 5.410562  202.7658 3.745089  0.000000       0.000000 
1 1 1 0  15 8  o 146.9731 2.441167  218.6855       6.870403  208.7660       11.34151  224.4357       8.635107  144.2567 3.937504  149.6894 2.886737  0.000000       0.000000 
1 1 1 0  15 9  f 271.3734 4.302698  741.0240       22.01966  743.1180       27.03200  736.8945       37.96138  272.1628 4.969846  270.5841 7.025202  0.000000       0.000000 
1 1 1 0  15 10 o 26.28735 3.491678  8.615026       1.381890  10.38373       1.718425  5.377840       2.324805  31.86147 2.735342  20.71322 6.425354  0.000000       0.000000 
1 1 1 0  15 11 o 159.2049 2.168355  253.8449       6.888394  249.2072       9.452548  259.0968       10.05903  157.6632 3.000127  160.7465 3.131500  0.000000       0.000000 
1 1 1 0  15 12 o 128.1913 2.297785  166.2060       5.636051  160.7393       9.347490  169.3286       7.064664  126.4413 3.703384  129.9412 2.721066  0.000000       0.000000 
1 1 1 0  15 13 o 84.31561 2.154566  69.90160       3.143684  68.31371       3.616079  74.81591       6.361480  82.51646 2.194562  86.11475 3.708439  0.000000       0.000000 
1 1 1 0  15 14 o 60.35966 2.023272  37.51777       2.356140  40.39527       3.059184  33.32202       3.694054  63.36070 2.421801  57.35863 3.241819  0.000000       0.000000 
1 1 1 0  15 15 o 62.42360 2.201983  39.59784       2.574646  39.93620       3.160090  38.92979       4.440354  62.95224 2.518656  61.89495 3.612656  0.000000       0.000000 
1 1 1 0  15 16 o 101.3360 1.984033  104.1916       3.944370  107.1025       5.164826  100.1179       6.109875  103.1361 2.507177  99.53586 3.075647  0.000000       0.000000 
1 1 1 0  15 17 o 15.32518 5.807477  3.084238       2.095262  2.444882       2.389266  5.213106       4.359810  12.67521 6.849561  17.97516 9.380336  0.000000       0.000000 
1 1 1 0  15 18 o 19.06007 5.489442  6.108735       2.336973  7.077839       2.632036  2.498849       5.079876  23.84774 6.399432  14.27239 8.920939  0.000000       0.000000 
1 1 1 0  15 19 o 12.54789 5.936061  -1.104132      3.866636  -4.164141      4.981242  3.534919       6.133252  9.528683 6.761787  15.56710 9.758357  0.000000       0.000000 
1 1 1 0  15 20 o 12.25611 5.047490  2.526149       2.104152  3.671965       2.879468  1.213208       3.082319  14.06762 7.543305  10.44461 6.708739  0.000000       0.000000 
1 1 1 0  15 21 o 11.69837 5.490381  0.4483353      2.524255  -1.090204      2.832281  6.389945       5.565883  7.801326 5.423462  15.59542 9.547942  0.000000       0.000000 
1 1 1 0  16 0  o 150.8622 2.769085  227.9773       8.338836  224.0248       11.58674  232.2241       12.01046  149.5068 3.880778  152.2176 3.951060  0.000000       0.000000 
1 1 1 0  16 1  o 251.1044 3.217676  631.4484       16.14584  637.7163       23.04139  625.4014       22.63145  252.3281 4.569107  249.8807 4.531780  0.000000       0.000000 
1 1 1 0  16 2  o 117.5223 1.874744  140.2802       4.252730  130.4947       6.840146  146.4463       5.429727  114.1010 3.002009  120.9436 2.246465  0.000000       0.000000 
1 1 1 0  16 3  o 17.51473 2.671759  3.908654       0.7412881 4.959404       0.9533030 2.301557       1.178969  21.93901 2.213415  13.09045 4.863535  0.000000       0.000000 
1 1 1 0  16 4  o 88.45024 1.463268  78.30292       2.586944  78.30292       2.586944  78.30292       2.586944  88.45024 1.463268  88.45024 1.463268  0.000000       0.000000 
1 1 1 0  16 5  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 0  16 6  o 55.33381 1.323981  30.55072       1.447014  29.53884       1.902580  31.93917       2.228662  54.26123 1.757215  56.40638 1.980884  0.000000       0.000000 
1 1 1 0  16 7  o 142.4319 2.336390  204.3354       6.368588  199.7014       10.59599  206.9561       7.968497  141.1134 3.760332  143.7504 2.773947  0.000000       0.000000 
1 1 1 0  16 8  o 412.6962 7.543478  1721.372       62.17107  1720.506       87.86113  1722.241       87.98534  412.5940 10.66319  412.7985 10.67299  0.000000       0.000000 
1 1 1 0  16 9  o 126.1950 2.542197  159.1099       6.384911  151.0342       8.625685  168.8980       9.496213  122.6699 3.522222  129.7200 3.666744  0.000000       0.000000 
1 1 1 0  16 10 o 142.2468 1.955352  202.7738       5.557851  203.5595       7.827898  201.9752       7.892477  142.5268 2.748394  141.9668 2.782073  0.000000       0.000000 
1 1 1 0  16 11 o 102.4869 1.615710  105.0199       3.285526  103.0576       4.378616  107.5483       4.970291  101.4056 2.161147  103.5682 2.402398  0.000000       0.000000 
1 1 1 0  16 12 o 37.18757 2.495595  13.03247       1.722945  10.85344       2.061511  18.08093       3.137859  32.43023 3.237024  41.94491 3.799165  0.000000       0.000000 
1 1 1 0  16 13 o 19.59056 4.980709  5.111101       1.645502  5.167058       1.871070  4.920092       3.456928  21.03783 5.138276  18.14328 8.533929  0.000000       0.000000 
1 1 1 0  16 14 o 38.44453 3.073248  16.07520       2.017494  17.17104       2.411958  13.52242       3.681321  41.06264 2.967997  35.82641 5.382417  0.000000       0.000000 
1 1 1 0  16 15 o 6.393522 3.296129  -4.787385      2.021699  -3.889428      2.473294  -6.595433      3.509564  6.028452 4.364453  6.758592 4.940590  0.000000       0.000000 
1 1 1 0  16 16 o 54.47663 3.405069  30.39968       2.671838  30.11393       2.916769  31.88989       6.660983  54.49079 2.690349  54.46247 6.256197  0.000000       0.000000 
1 1 1 0  16 17 o 9.187767 4.482123  -1.027903      2.105286  -0.7213411     2.355356  -2.246001      4.695030  7.920041 5.339172  10.45549 7.200761  0.000000       0.000000 
1 1 1 0  16 18 o 12.97715 5.783913  0.9095332      3.376273  -2.888634      5.057248  3.963604       4.534890  10.35447 7.202521  15.59984 9.051977  0.000000       0.000000 
1 1 1 0  16 19 o 10.88900 5.403294  -2.977872      3.796672  -3.949457      4.677657  -1.101954      6.499722  9.216816 6.543088  12.56118 8.600601  0.000000       0.000000 
1 1 1 0  16 20 o 7.531524 3.756100  -2.729795      2.091381  -0.5560309E-01 3.008269  -5.231305      2.909521  9.084031 6.096201  5.979016 4.389703  0.000000       0.000000 
1 1 1 0  17 1  o 209.5246 2.690853  438.6278       11.24796  423.8916       15.36798  455.6295       16.50707  205.7444 3.737478  213.3048 3.872211  0.000000       0.000000 
1 1 1 0  17 2  o 150.2445 2.398320  224.4073       6.733640  231.0518       11.92347  221.2958       8.159316  151.8199 3.932693  148.6691 2.746211  0.000000       0.000000 
1 1 1 0  17 3  o 310.3206 4.840508  976.3661       28.80712  1006.199       36.31268  925.7147       47.31621  316.9191 5.733204  303.7221 7.800796  0.000000       0.000000 
1 1 1 0  17 4  o 87.49656 1.541380  78.38733       2.575206  83.05316       3.258107  70.61986       4.203786  91.07690 1.790200  83.91622 2.509699  0.000000       0.000000 
1 1 1 0  17 5  o 58.57532 1.124696  33.54078       1.206377  32.33352       1.430914  36.50781       2.243227  56.81898 1.260567  60.33167 1.862990  0.000000       0.000000 
1 1 1 0  17 6  o 113.4771 1.604750  128.8739       3.636468  126.9103       5.038226  131.0094       5.254045  112.5763 2.239671  114.3779 2.298861  0.000000       0.000000 
1 1 1 0  17 7  o 25.01561 2.911165  6.880890       1.269120  7.289631       1.620806  6.233130       2.040390  26.44599 3.138612  23.58523 4.903943  0.000000       0.000000 
1 1 1 0  17 8  o 205.6739 3.328167  416.8643       12.58298  405.4948       14.99266  443.9551       23.14296  201.1423 3.729742  210.2055 5.513239  0.000000       0.000000 
1 1 1 0  17 9  o 109.3631 1.621703  119.8729       3.541010  120.8877       4.926336  118.7880       5.093327  109.8472 2.244446  108.8789 2.341398  0.000000       0.000000 
1 1 1 0  17 10 o 9.295367 4.055189  0.7280905      1.440032  1.114432       1.796057  0.3272001E-01  2.409585  9.605156 5.641616  8.985579 5.826698  0.000000       0.000000 
1 1 1 0  17 11 o 46.51894 1.947018  22.30743       1.692271  23.19443       2.095500  20.64429       2.869394  47.98832 2.193172  45.04956 3.217689  0.000000       0.000000 
1 1 1 0  17 12 o 80.00099 1.637812  64.29927       2.567441  64.51007       3.330588  63.99057       4.030547  80.19311 2.079704  79.80888 2.530719  0.000000       0.000000 
1 1 1 0  17 13 o 22.36992 4.825418  5.549870       1.780442  4.309691       2.110045  8.615676       3.317583  17.99027 6.436907  26.74957 7.190608  0.000000       0.000000 
1 1 1 0  17 14 o 17.73981 4.812167  4.908805       1.905249  6.082215       2.214221  1.562297       3.739316  22.75490 5.626558  12.72472 7.808307  0.000000       0.000000 
1 1 1 0  17 15 o 24.99596 6.133901  9.007523       3.138586  5.030585       4.791700  11.99583       4.153630  18.05140 9.715888  31.94051 7.490026  0.000000       0.000000 
1 1 1 0  17 16 o 135.0880 2.173783  183.4992       5.771986  179.8550       7.486784  188.8391       9.062802  133.5513 2.805719  136.6246 3.321035  0.000000       0.000000 
1 1 1 0  17 17 o 51.76496 2.662399  26.74232       2.430773  25.69983       2.832127  29.65847       4.736756  50.22845 2.838219  53.30146 4.505328  0.000000       0.000000 
1 1 1 0  17 18 o 11.88788 5.467467  0.7655044      3.044706  -0.5105389     4.911598  1.561894       3.880189  11.54113 7.758655  12.23464 7.705585  0.000000       0.000000 
1 1 1 0  17 19 o 13.27855 6.106902  1.477280       3.716241  0.1746489      4.835873  3.356082       5.807705  11.66431 7.800323  14.89278 9.398510  0.000000       0.000000 
1 1 1 0  17 20 o 13.01922 5.398396  3.270609       2.379249  4.052235       3.200558  2.305110       3.557152  14.26064 7.860042  11.77780 7.402058  0.000000       0.000000 
1 1 1 0  18 0  f 368.3578 6.666056  1360.092       49.01073  1333.373       67.94416  1389.076       70.76517  364.5931 9.331352  372.1225 9.522135  0.000000       0.000000 
1 1 1 0  18 1  o 9.016224 2.416985  1.074543       0.5105479 1.827344       0.7184016 0.3063655      0.7257015 12.34678 3.370712  5.685663 3.464905  0.000000       0.000000 
1 1 1 0  18 2  o 268.3986 3.439692  717.4830       18.37082  763.3618       27.57133  680.8522       24.63624  276.0676 4.997238  260.7296 4.727954  0.000000       0.000000 
1 1 1 0  18 3  o 248.7431 3.699490  619.3688       18.39533  619.3688       18.39533  619.3688       18.39533  248.7431 3.699490  248.7431 3.699490  0.000000       0.000000 
1 1 1 0  18 4  o 61.15541 1.264574  37.57234       1.327341  37.64227       1.528604  37.35799       2.676211  61.31355 1.247698  60.99726 2.199963  0.000000       0.000000 
1 1 1 0  18 5  o 170.7891 2.746886  292.2316       8.833486  292.0779       10.81692  292.5394       15.30526  170.7822 3.169314  170.7961 4.487425  0.000000       0.000000 
1 1 1 0  18 6  o 32.22171 2.035901  10.67297       1.284004  9.420906       1.815572  11.92581       1.816139  30.22942 3.059670  34.21400 2.686633  0.000000       0.000000 
1 1 1 0  18 7  o 48.23059 2.021155  25.01546       1.774427  19.29164       2.969540  28.19418       2.212952  43.49577 3.456340  52.96541 2.096182  0.000000       0.000000 
1 1 1 0  18 8  o 11.79730 4.584996  1.731479       1.319228  1.501389       1.493139  2.550207       2.816569  10.17485 5.438856  13.41975 7.382926  0.000000       0.000000 
1 1 1 0  18 9  o 19.07488 3.774377  4.140712       1.251687  2.899491       1.572785  6.284916       2.067177  14.50515 5.686830  23.64461 4.964237  0.000000       0.000000 
1 1 1 0  18 10 o 77.13788 1.469374  59.60838       2.240446  59.21998       2.961237  60.12838       3.426344  76.85895 1.929105  77.41680 2.216934  0.000000       0.000000 
1 1 1 0  18 11 o 122.8689 1.799281  151.3879       4.416506  153.6814       6.222199  149.0591       6.269838  123.8119 2.515077  121.9260 2.573719  0.000000       0.000000 
1 1 1 0  18 12 o 16.97685 4.924443  4.407360       1.706641  4.929176       1.873572  1.864304       4.136087  20.36155 5.336451  13.59214 8.277852  0.000000       0.000000 
1 1 1 0  18 13 f 69.57626 1.797585  49.41490       2.408251  51.72920       3.076446  45.75250       3.870108  71.77823 2.147257  67.37431 2.883492  0.000000       0.000000 
1 1 1 0  18 14 o 41.77467 2.652208  18.79939       2.035444  20.88482       2.569484  15.28609       3.335083  45.36044 2.855597  38.18890 4.470168  0.000000       0.000000 
1 1 1 0  18 15 o 131.8821 2.055505  175.2635       5.398746  177.7713       7.379416  172.3756       7.919080  132.9368 2.778239  130.8275 3.030147  0.000000       0.000000 
1 1 1 0  18 16 o 66.31529 3.075762  44.98154       3.008222  44.81577       3.299108  45.79918       7.326940  66.61303 2.483850  66.01755 5.627765  0.000000       0.000000 
1 1 1 0  18 17 o 52.70955 3.102491  30.36849       2.887616  32.49590       3.486599  25.72240       5.152532  56.40825 3.110371  49.01086 5.369115  0.000000       0.000000 
1 1 1 0  18 18 o 46.14241 3.802792  22.71946       3.399952  28.55797       5.165421  18.25631       4.516221  51.37105 5.120106  40.91377 5.624005  0.000000       0.000000 
1 1 1 0  18 19 o 9.188923 4.628795  -3.900227      3.316030  -4.695703      4.400624  -2.855104      5.044109  8.404671 6.049130  9.973176 7.007925  0.000000       0.000000 
1 1 1 0  18 20 o 19.66111 6.117795  7.480766       2.637242  8.468836       3.498654  6.180599       4.013346  22.59768 8.371761  16.72453 8.923187  0.000000       0.000000 
1 1 1 0  19 1  o 47.06333 1.303433  22.29879       1.219794  23.09397       1.687508  21.42869       1.765214  47.95704 1.764607  46.16962 1.918831  0.000000       0.000000 
1 1 1 0  19 2  o 230.9301 3.625901  536.1058       15.84461  539.5822       19.53527  529.4218       27.08762  232.1138 4.211220  229.7465 5.903750  0.000000       0.000000 
1 1 1 0  19 3  o 573.8706 8.572340  3265.865       83.29079  3222.977       94.94159  3409.142       173.5331  566.8010 8.379313  580.9402 14.95751  0.000000       0.000000 
1 1 1 0  19 4  o 194.0993 3.541273  377.3011       13.73695  377.3011       13.73695  377.3011       13.73695  194.0993 3.541273  194.0993 3.541273  0.000000       0.000000 
1 1 1 0  19 5  o 131.9731 2.176688  176.1997       5.498618  180.5961       6.904578  168.5773       9.091541  134.2904 2.572870  129.6559 3.511727  0.000000       0.000000 
1 1 1 0  19 6  o 59.31091 2.059432  35.45187       2.404424  35.45926       3.178591  35.44199       3.676157  59.35191 2.689609  59.26991 3.119462  0.000000       0.000000 
1 1 1 0  19 7  o 6.371004 3.077506  -0.8272503     1.162151  -0.2820754     1.446528  -1.819789      1.951787  6.534431 4.343325  6.207578 4.361157  0.000000       0.000000 
1 1 1 0  19 8  o 99.05603 1.506246  98.18561       2.974126  96.59300       4.056086  100.0376       4.373980  98.19258 2.067414  99.91947 2.191097  0.000000       0.000000 
1 1 1 0  19 9  o 198.4598 2.609515  395.0050       10.34966  396.1614       14.64457  393.8513       14.62870  198.7508 3.686986  198.1688 3.693835  0.000000       0.000000 
1 1 1 0  19 10 o 159.9659 2.163077  256.3661       6.907513  251.4901       9.517896  261.7922       10.04043  158.3662 3.007448  161.5656 3.109802  0.000000       0.000000 
1 1 1 0  19 11 o 231.9513 3.748614  542.9706       16.39982  540.3975       28.25713  544.2776       20.13862  231.2282 6.119718  232.6743 4.330990  0.000000       0.000000 
1 1 1 0  19 12 o 60.28360 1.874982  37.36349       2.172994  39.91311       2.794912  33.46689       3.455202  63.01960 2.223547  57.54760 3.019614  0.000000       0.000000 
1 1 1 0  19 13 o 9.796761 4.465304  0.2561136      1.699411  0.6186387E-01  1.964339  0.8340806      3.388346  8.143270 5.273630  11.45025 7.207260  0.000000       0.000000 
1 1 1 0  19 14 o 43.20898 2.841866  20.26197       2.084478  21.40686       2.453940  17.29521       3.950243  45.95679 2.689013  40.46116 5.007398  0.000000       0.000000 
1 1 1 0  19 15 o 121.9967 2.021402  150.5060       4.902478  156.3330       6.697981  143.7821       7.194968  124.6068 2.690438  119.3865 3.017583  0.000000       0.000000 
1 1 1 0  19 16 o 16.59918 5.297979  4.414246       2.029379  5.129241       2.304792  1.947409       4.281048  19.73444 6.575646  13.46392 8.308742  0.000000       0.000000 
1 1 1 0  19 17 o 11.26850 5.001353  1.302956       2.111271  1.701088       2.413240  0.4041636E-02  4.358902  11.10917 6.533091  11.42782 7.574486  0.000000       0.000000 
1 1 1 0  19 18 o 48.40229 4.806016  27.09762       4.211946  28.72204       5.458254  24.70648       6.622262  51.23726 5.434869  45.56732 7.928010  0.000000       0.000000 
1 1 1 0  19 19 o 10.77420 5.014594  0.6913313      2.643869  0.4247521      3.785503  0.9452009      3.694162  10.58617 7.032557  10.96222 7.150367  0.000000       0.000000 
1 1 1 0  19 20 o 8.274742 4.206678  -3.125042      2.715619  -3.375532      3.316362  -2.615266      4.731040  7.275268 5.239058  9.274217 6.583073  0.000000       0.000000 
1 1 1 0  20 0  o 272.6871 6.994591  745.6965       38.09107  745.6965       38.09107  745.6965       38.09107  272.6871 6.994591  272.6871 6.994591  0.000000       0.000000 
1 1 1 0  20 1  o 331.7084 5.173449  1116.671       32.93378  1151.879       41.56610  1057.291       53.98078  338.9917 6.135332  324.4252 8.331627  0.000000       0.000000 
1 1 1 0  20 2  o 78.22357 1.369541  62.12403       2.055479  64.42757       2.598450  58.27257       3.359923  80.21361 1.621182  76.23354 2.207791  0.000000       0.000000 
1 1 1 0  20 3  o 268.5248 4.877665  722.4209       26.17618  722.4209       26.17618  722.4209       26.17618  268.5248 4.877665  268.5248 4.877665  0.000000       0.000000 
1 1 1 0  20 4  o 282.8706 4.255711  782.3923       20.10933  766.3699       22.74718  839.7050       43.02209  276.6313 4.113498  289.1100 7.451406  0.000000       0.000000 
1 1 1 0  20 5  o 221.1125 3.478065  495.8482       14.72628  510.5998       18.52409  470.5148       24.27532  225.7368 4.106061  216.4882 5.614982  0.000000       0.000000 
1 1 1 0  20 6  o 332.8214 5.237308  1121.128       33.15439  1137.041       41.20120  1091.893       55.84473  336.5117 6.126342  329.1311 8.496205  0.000000       0.000000 
1 1 1 0  20 7  o 36.33695 2.060195  13.26898       1.340772  13.00228       1.585979  13.93706       2.510109  35.84351 2.230177  36.83039 3.464667  0.000000       0.000000 
1 1 1 0  20 8  o 11.21136 4.083852  1.141544       1.194846  0.1536128      1.435201  3.372726       2.156834  7.158438 4.590465  15.26428 6.755666  0.000000       0.000000 
1 1 1 0  20 9  o 10.76181 4.212736  1.374317       1.261690  0.8321617      1.546127  2.454943       2.182835  8.646165 5.163334  12.87746 6.657969  0.000000       0.000000 
1 1 1 0  20 10 f 70.10074 1.555642  49.77882       2.154268  53.58437       2.923901  45.25998       3.186155  73.08994 2.003537  67.11153 2.380322  0.000000       0.000000 
1 1 1 0  20 11 o 92.37318 1.843907  85.47592       3.346047  86.81270       5.238210  84.55449       4.348949  92.95058 2.823478  91.79580 2.372328  0.000000       0.000000 
1 1 1 0  20 12 o 52.99157 1.860802  28.29334       1.886245  28.15456       2.361850  28.53772       3.134224  52.87932 2.241948  53.10383 2.970522  0.000000       0.000000 
1 1 1 0  20 13 o 15.06307 5.179483  3.247057       1.662562  3.205772       1.899711  3.382140       3.436299  14.97120 6.320565  15.15494 8.207231  0.000000       0.000000 
1 1 1 0  20 14 o 38.39814 3.479283  17.79570       1.927538  19.94065       2.250653  11.89262       3.733692  44.34822 2.555189  32.44806 6.472452  0.000000       0.000000 
1 1 1 0  20 15 o 35.06730 5.708262  16.47009       2.264485  17.14570       2.445503  12.40668       5.997459  40.90129 3.022425  29.23332 11.00918  0.000000       0.000000 
1 1 1 0  20 16 o 10.57455 5.072566  -0.6227833     2.451569  -0.6539476     2.754439  -0.5039921     5.377701  8.713021 5.842998  12.43608 8.293555  0.000000       0.000000 
1 1 1 0  20 17 o 61.71472 3.139519  39.75423       3.801231  41.41386       5.814676  38.51564       5.023251  62.68302 4.690369  60.74642 4.174537  0.000000       0.000000 
1 1 1 0  20 18 o 16.41397 6.783189  3.750545       3.826395  0.6662151      5.067991  7.839801       5.835494  12.46006 8.224091  20.36788 10.78939  0.000000       0.000000 
1 1 1 0  20 19 o 11.02769 5.083789  1.170288       2.645021  1.696128       3.566792  0.5277914      3.942632  11.41107 7.278717  10.64431 7.099291  0.000000       0.000000 
1 1 1 0  20 20 o 11.94829 5.382245  2.536636       2.713412  2.997363       3.197472  1.351076       5.129163  12.35035 7.402772  11.54624 7.814936  0.000000       0.000000 
1 1 1 0  21 1  o 49.87813 1.153104  24.66749       1.068050  24.17562       1.286740  25.75704       1.915105  49.11460 1.312008  50.64165 1.896636  0.000000       0.000000 
1 1 1 0  21 2  o 504.2647 7.935668  2553.854       75.08896  2542.635       91.56994  2576.885       131.1968  503.1439 9.106437  505.3856 12.99893  0.000000       0.000000 
1 1 1 0  21 3  o 78.89753 1.457554  60.10123       2.035777  57.62355       2.358563  67.34054       4.031561  75.85761 1.556058  81.93745 2.465063  0.000000       0.000000 
1 1 1 0  21 4  o 453.0070 8.204735  2062.554       74.28159  2062.554       74.28159  2062.554       74.28159  453.0070 8.204735  453.0070 8.204735  0.000000       0.000000 
1 1 1 0  21 5  o 56.20784 1.422014  33.35934       1.407875  35.51715       1.674373  28.15244       2.600971  59.54181 1.407796  52.87387 2.471155  0.000000       0.000000 
1 1 1 0  21 6  o 60.01394 1.879810  35.12482       2.196423  41.58234       3.596878  31.28507       2.773602  64.27787 2.809474  55.75000 2.498318  0.000000       0.000000 
1 1 1 0  21 7  o 14.08870 3.293765  3.242581       1.324797  4.715286       1.455012  -3.898108      3.203899  20.73790 3.898050  7.439496 5.310437  0.000000       0.000000 
1 1 1 0  21 8  o 150.2742 2.027351  226.3192       6.088077  228.5165       8.630854  224.1433       8.588983  151.0017 2.860156  149.5467 2.874041  0.000000       0.000000 
1 1 1 0  21 9  o 215.7315 2.823625  466.9693       12.16796  459.9029       16.90572  474.5649       17.52731  214.0457 3.952099  217.4172 4.033900  0.000000       0.000000 
1 1 1 0  21 10 f 109.3541 2.077994  119.2127       4.256660  122.5082       7.489987  117.6405       5.173308  110.3910 3.399578  108.3171 2.390629  0.000000       0.000000 
1 1 1 0  21 11 o 21.52772 4.072930  5.731812       1.624395  3.182863       2.251106  8.500980       2.346335  14.64486 6.886723  28.41058 4.350641  0.000000       0.000000 
1 1 1 0  21 12 o 29.18292 4.908423  12.17878       1.848978  13.41811       2.061136  7.071377       4.184213  36.24868 2.878610  22.11716 9.385312  0.000000       0.000000 
1 1 1 0  21 13 o 14.86150 5.190959  2.969073       1.698868  2.387289       2.012264  4.412787       3.169891  12.61366 6.421075  17.10933 8.158066  0.000000       0.000000 
1 1 1 0  21 14 o 75.12859 2.458037  56.80223       3.570950  58.88568       5.827022  55.54919       4.518942  76.11788 3.848519  74.13931 3.058871  0.000000       0.000000 
1 1 1 0  21 15 o 73.75197 2.141721  54.99013       3.120796  54.19337       4.139137  56.03975       4.750751  73.19025 2.836922  74.31370 3.209323  0.000000       0.000000 
1 1 1 0  21 16 o 84.19046 2.519414  72.82945       3.638994  73.38671       4.206032  71.17060       7.256895  85.26273 2.471093  83.11819 4.391297  0.000000       0.000000 
1 1 1 0  21 17 o 25.93686 5.902933  9.452707       3.245016  15.59207       4.799274  4.282044       4.404404  35.94449 7.588594  15.92923 9.043877  0.000000       0.000000 
1 1 1 0  21 18 o 10.34617 5.060361  -1.948874      3.120731  -3.097018      3.886375  0.1353443      5.236221  8.575861 6.059512  12.11648 8.106254  0.000000       0.000000 
1 1 1 0  21 19 o 39.56072 3.557139  17.50424       2.668636  16.19373       3.364390  19.72768       4.382279  38.00562 4.534259  41.11582 5.482103  0.000000       0.000000 
1 1 1 0  21 20 o 18.33553 6.230200  6.883959       2.616990  6.819025       3.087993  7.049461       4.929913  19.90926 8.004408  16.76180 9.549400  0.000000       0.000000 
1 1 1 0  22 0  o 171.1047 4.435377  293.5073       15.15568  293.5073       15.15568  293.5073       15.15568  171.1047 4.435377  171.1047 4.435377  0.000000       0.000000 
1 1 1 0  22 1  o 495.0899 6.341509  2463.900       62.74035  2443.595       87.99776  2484.893       89.47725  493.0245 8.930820  497.1553 9.005521  0.000000       0.000000 
1 1 1 0  22 2  o 408.3062 5.228747  1673.449       42.65435  1698.925       61.23880  1649.443       59.44586  411.3135 7.449756  405.2988 7.338959  0.000000       0.000000 
1 1 1 0  22 3  o 337.8152 5.018049  1144.334       29.25996  1142.381       33.74414  1150.254       58.74168  337.6147 4.999888  338.0157 8.701975  0.000000       0.000000 
1 1 1 0  22 4  o 10.43763 3.499713  1.609264       0.9384509 2.229179       1.180133  0.5429974      1.547739  12.78884 4.905219  8.086419 4.993073  0.000000       0.000000 
1 1 1 0  22 5  o 34.25182 2.171872  11.87773       1.475511  11.87773       1.475511  11.87773       1.475511  34.25182 2.171872  34.25182 2.171872  0.000000       0.000000 
1 1 1 0  22 6  f 109.9938 2.180323  121.2321       4.784860  126.4856       6.916874  116.4110       6.626112  112.2811 3.085312  107.7066 3.081570  0.000000       0.000000 
1 1 1 0  22 7  o 310.2577 4.925016  964.2955       28.50821  954.4513       34.53386  985.3571       50.51236  308.1896 5.606840  312.3258 8.098548  0.000000       0.000000 
1 1 1 0  22 8  o 63.85321 1.395033  41.00073       1.765803  41.70489       2.375541  40.13123       2.639747  64.48282 1.845332  63.22360 2.092659  0.000000       0.000000 
1 1 1 0  22 9  o 63.96786 1.500496  41.35338       1.883655  42.66802       2.474814  39.54300       2.904190  65.21447 1.901007  62.72126 2.322095  0.000000       0.000000 
1 1 1 0  22 10 o 10.19132 4.410013  0.6797616      1.825002  -1.697660      3.086771  1.957420       2.262865  8.578412 5.887997  11.80423 6.566915  0.000000       0.000000 
1 1 1 0  22 11 f 78.32908 1.628024  61.63480       2.497266  61.76403       3.234927  61.44419       3.928626  78.46211 2.064624  78.19604 2.517771  0.000000       0.000000 
1 1 1 0  22 12 o 189.1521 3.144902  360.5734       11.13263  360.4854       13.55911  360.7556       19.50135  189.3777 3.582774  188.9265 5.169657  0.000000       0.000000 
1 1 1 0  22 13 o 40.45331 2.804702  17.01769       1.944181  17.09875       2.265049  16.79082       3.789221  40.99798 2.788575  39.90864 4.867163  0.000000       0.000000 
1 1 1 0  22 14 o 11.76004 4.882462  1.774330       1.796281  1.889865       2.125603  1.485699       3.359684  11.45009 6.366768  12.06999 7.403916  0.000000       0.000000 
1 1 1 0  22 15 o 68.72220 2.128200  47.17827       2.861203  44.27827       3.668438  51.68235       4.571778  66.12237 2.784647  71.32203 3.219111  0.000000       0.000000 
1 1 1 0  22 16 o 22.11930 6.127775  6.983554       2.200040  7.025990       2.348373  6.679112       6.289973  24.52518 5.492192  19.71342 10.95602  0.000000       0.000000 
1 1 1 0  22 17 o 9.149405 4.516921  -3.274380      2.970356  -7.036550      4.533317  -0.4440741     3.932000  7.897602 5.738698  10.40121 6.976936  0.000000       0.000000 
1 1 1 0  22 18 o 28.69188 6.301728  12.30585       3.137532  13.04928       3.817719  10.75890       5.507080  32.94545 6.505094  24.43832 10.79494  0.000000       0.000000 
1 1 1 0  22 19 o 15.77006 5.042249  4.752001       2.369897  7.202976       2.902790  -0.1472017     4.104014  21.65498 7.459650  9.885130 6.786069  0.000000       0.000000 
1 1 1 0  23 1  o 108.0218 1.785681  116.1468       3.608059  119.1415       6.370279  114.7324       4.377982  109.0037 2.926716  107.0398 2.046694  0.000000       0.000000 
1 1 1 0  23 2  o 146.0526 2.345691  213.0834       6.422774  215.9224       11.25794  211.7135       7.820346  146.7142 3.842528  145.3911 2.691476  0.000000       0.000000 
1 1 1 0  23 3  o 143.4664 2.353735  202.3464       6.243063  196.1021       7.466666  216.8545       11.38125  139.9183 2.670393  147.0144 3.876761  0.000000       0.000000 
1 1 1 0  23 4  o 19.13284 3.106271  4.199936       0.9893788 4.273307       1.231384  4.066299       1.661854  20.01591 3.312657  18.24977 5.255661  0.000000       0.000000 
1 1 1 0  23 5  o 147.1069 2.413817  214.3027       6.580302  209.8981       7.903797  224.2518       11.87886  144.7451 2.732420  149.4687 3.979940  0.000000       0.000000 
1 1 1 0  23 6  o 71.35072 1.350042  50.97554       1.924990  50.97554       1.924990  50.97554       1.924990  71.35072 1.350042  71.35072 1.350042  0.000000       0.000000 
1 1 1 0  23 7  o 146.8233 2.433534  216.3038       6.730187  216.2909       8.246673  216.3295       11.64599  146.9005 2.809183  146.7461 3.974525  0.000000       0.000000 
1 1 1 0  23 8  o 43.60131 2.263713  19.23101       1.806694  19.67043       3.247751  19.03409       2.174153  43.81854 3.758924  43.38408 2.523505  0.000000       0.000000 
1 1 1 0  23 9  o 22.01179 3.815592  5.628620       1.317326  5.669950       1.553547  5.522858       2.485142  23.26333 3.499399  20.76025 6.781532  0.000000       0.000000 
1 1 1 0  23 10 o 55.17330 1.769707  31.24311       1.837143  32.53600       2.283679  28.87170       3.092842  56.90574 2.012045  53.44086 2.911895  0.000000       0.000000 
1 1 1 0  23 11 o 124.7988 1.853066  155.8917       4.602633  152.2590       6.208796  160.3233       6.857682  123.2019 2.522121  126.3958 2.715571  0.000000       0.000000 
1 1 1 0  23 12 o 117.1974 1.835729  137.7466       4.279005  136.3711       5.771803  139.4253       6.376071  116.5679 2.478220  117.8268 2.708879  0.000000       0.000000 
1 1 1 0  23 13 o 33.35054 3.522928  11.60276       1.886731  11.26168       2.176984  12.63215       3.781947  32.94193 3.367663  33.75915 6.188935  0.000000       0.000000 
1 1 1 0  23 14 o 40.64204 5.081576  21.41457       2.508723  23.05257       2.795864  14.64636       5.683235  47.54410 2.964043  33.73998 9.721322  0.000000       0.000000 
1 1 1 0  23 15 o 63.15613 2.327039  40.67764       2.846927  40.76568       3.643314  40.53959       4.562266  63.38185 2.886954  62.93041 3.650471  0.000000       0.000000 
1 1 1 0  23 16 o 50.73936 2.605858  28.91276       2.281492  32.16370       2.752300  21.77262       4.078919  56.26889 2.455745  45.20982 4.596880  0.000000       0.000000 
1 1 1 0  23 17 o 25.71661 7.096323  9.467472       3.433408  6.923240       4.211303  14.51090       5.929269  20.18609 9.423293  31.24713 10.61286  0.000000       0.000000 
1 1 1 0  23 18 o 17.99546 6.166094  4.273485       3.024107  0.3496668      3.814791  10.90960       4.961045  10.56637 7.031265  25.42456 10.13135  0.000000       0.000000 
1 1 1 0  23 19 o 13.84369 5.686313  3.497633       2.287486  2.910011       2.659671  5.167578       4.483627  12.45051 7.042803  15.23687 8.929476  0.000000       0.000000 
1 1 1 0  24 0  o 193.7027 3.542411  373.4323       13.62112  351.2999       18.10680  402.2847       20.67377  187.1487 4.844737  200.2567 5.169451  0.000000       0.000000 
1 1 1 0  24 1  o 76.93010 1.115335  59.26586       1.714392  58.73349       2.413068  59.80844       2.436130  76.58088 1.576993  77.27933 1.577650  0.000000       0.000000 
1 1 1 0  24 2  o 30.56058 1.567340  10.64722       0.7872517 11.97730       0.9312146 7.315147       1.473898  34.52611 1.353080  26.59505 2.827614  0.000000       0.000000 
1 1 1 0  24 3  o 107.0749 1.335599  115.1295       2.825982  117.1280       3.744936  112.4865       4.306790  108.1690 1.732051  105.9808 2.033543  0.000000       0.000000 
1 1 1 0  24 4  o 249.8989 3.953104  627.8203       18.62183  628.4235       22.83998  626.6243       32.16126  250.2791 4.566296  249.5187 6.454227  0.000000       0.000000 
1 1 1 0  24 5  o 21.11125 4.158437  6.324834       1.573049  3.312212       2.707704  7.859609       1.932642  14.91564 7.477892  27.30685 3.640263  0.000000       0.000000 
1 1 1 0  24 6  o 45.39998 1.595201  21.73996       1.071104  22.25570       1.181404  19.35847       2.538683  47.12062 1.255569  43.67935 2.932952  0.000000       0.000000 
1 1 1 0  24 7  o 77.21092 1.515729  60.47822       1.959172  61.05997       2.235539  58.55205       4.067805  78.08802 1.432499  76.33382 2.671644  0.000000       0.000000 
1 1 1 0  24 8  o 222.0992 3.358967  496.0415       12.84685  495.9016       14.80565  496.4676       25.84407  222.3664 3.330785  221.8319 5.834083  0.000000       0.000000 
1 1 1 0  24 9  o 15.78950 4.451990  3.654557       1.847829  -0.3322567     3.164535  5.717175       2.276178  9.885837 6.515097  21.69316 6.069134  0.000000       0.000000 
1 1 1 0  24 10 o 30.36650 4.203290  8.981485       1.910344  8.125537       2.140422  12.33313       4.235496  28.03514 3.907123  32.69786 7.443453  0.000000       0.000000 
1 1 1 0  24 11 o 73.57033 1.658945  54.36592       2.370339  54.30377       3.023118  54.46511       3.818993  73.55587 2.058544  73.58479 2.602074  0.000000       0.000000 
1 1 1 0  24 12 o 52.95744 2.052346  28.79720       1.962291  29.40015       2.347363  27.39817       3.575625  54.04001 2.179561  51.87488 3.478220  0.000000       0.000000 
1 1 1 0  24 13 o 16.02339 6.210023  3.453711       2.806132  5.520814       4.502487  2.140828       3.588264  18.81849 9.599217  13.22829 7.881152  0.000000       0.000000 
1 1 1 0  24 14 o 8.244006 3.976949  -0.8666281     1.804485  0.1059757      2.025679  -4.604731      3.971259  8.245135 5.345100  8.242877 5.890194  0.000000       0.000000 
1 1 1 0  24 15 o 52.37932 2.675938  29.71414       2.339856  31.15193       2.716436  25.57999       4.606214  55.46170 2.459333  49.29694 4.753342  0.000000       0.000000 
1 1 1 0  24 16 o 24.08241 6.051075  8.425335       2.983727  12.31994       4.334329  4.917338       4.113576  31.20929 8.049097  16.95553 9.037373  0.000000       0.000000 
1 1 1 0  24 17 o 24.64240 5.923193  9.928153       3.079254  12.44696       3.812888  5.204769       5.221349  32.28440 6.690872  17.00040 9.775946  0.000000       0.000000 
1 1 1 0  24 18 f 11.91831 5.298495  1.885733       2.355743  1.273978       2.806736  3.343896       4.333266  10.28900 6.512270  13.54761 8.359818  0.000000       0.000000 
1 1 1 0  24 19 o 26.41599 6.102550  9.022420       2.801979  9.022420       2.801979  9.022420       2.801979  26.41599 6.102550  26.41599 6.102550  0.000000       0.000000 
1 1 1 0  25 1  o 257.6647 3.311228  665.8863       17.04947  660.2372       23.91033  671.7298       24.31803  256.5552 4.663319  258.7741 4.702167  0.000000       0.000000 
1 1 1 0  25 2  o 205.0410 2.645789  421.4238       10.84142  423.5570       15.41338  419.3349       15.25208  205.5537 3.752024  204.5284 3.731370  0.000000       0.000000 
1 1 1 0  25 3  o 46.31526 0.9209611 21.43271       0.8447027 20.95253       1.119689  22.06697       1.286861  45.72057 1.226445  46.90995 1.374231  0.000000       0.000000 
1 1 1 0  25 4  o 195.0945 2.911948  386.8273       10.01564  392.5284       11.72908  371.4779       19.24557  197.9481 2.964153  192.2409 5.013138  0.000000       0.000000 
1 1 1 0  25 5  o 58.42724 1.389330  34.20442       1.621455  34.20442       1.621455  34.20442       1.621455  58.42724 1.389330  58.42724 1.389330  0.000000       0.000000 
1 1 1 0  25 6  o 93.85528 1.624887  87.43224       2.554631  86.69894       2.901801  89.95856       5.386056  93.05471 1.560171  94.65585 2.850771  0.000000       0.000000 
1 1 1 0  25 7  o 84.62153 1.630174  73.96947       2.556703  78.03733       3.135995  65.90619       4.415174  88.25762 1.778223  80.98544 2.732727  0.000000       0.000000 
1 1 1 0  25 8  o 51.14656 1.734795  24.54320       1.284768  23.76329       1.390059  29.11415       3.365215  48.67331 1.430675  53.61980 3.160890  0.000000       0.000000 
1 1 1 0  25 9  o 207.4569 2.736922  432.1130       11.33993  424.6949       15.71052  440.1817       16.38489  205.6091 3.823432  209.3047 3.917186  0.000000       0.000000 
1 1 1 0  25 10 o 151.7636 2.542043  233.3455       7.473174  224.0969       12.01666  239.1785       9.543113  149.1819 4.034048  154.3454 3.094253  0.000000       0.000000 
1 1 1 0  25 11 o 9.650301 4.467309  0.2841075      1.682179  0.5306822      1.856104  -0.8496981     3.980130  8.619754 5.389590  10.68085 7.125989  0.000000       0.000000 
1 1 1 0  25 12 o 68.34103 1.812508  47.90046       2.363074  50.17257       2.983570  44.07607       3.870825  70.64856 2.115739  66.03350 2.943533  0.000000       0.000000 
1 1 1 0  25 13 o 39.30711 3.119167  18.06062       1.956092  20.76644       2.363256  12.17365       3.485834  45.22395 2.631411  33.39029 5.656190  0.000000       0.000000 
1 1 1 0  25 14 o 11.54330 5.012104  0.5886528      1.793792  -0.1809643     2.016585  3.505741       3.926034  7.859667 5.187692  15.22693 8.577446  0.000000       0.000000 
1 1 1 0  25 15 o 44.38996 2.910607  20.68295       2.142768  20.74231       2.456557  20.49411       4.381629  45.08085 2.745698  43.69907 5.132998  0.000000       0.000000 
1 1 1 0  25 16 o 15.37427 6.000272  2.871415       3.016127  7.067333       4.493008  -0.5704281     4.069295  20.25529 9.706548  10.49326 7.056627  0.000000       0.000000 
1 1 1 0  25 17 o 19.89969 6.795268  6.739488       2.927210  6.257085       3.447555  7.985616       5.540992  19.55995 8.541107  20.23944 10.57129  0.000000       0.000000 
1 1 1 0  25 18 o 8.782539 4.328074  -1.172332      2.374037  -0.8565371     2.816507  -1.947297      4.412143  8.139256 5.596827  9.425824 6.603366  0.000000       0.000000 
1 1 1 0  25 19 o 16.07264 8.021277  5.153043       3.110016  5.153043       3.110016  5.153043       3.110016  16.07264 8.021277  16.07264 8.021277  0.000000       0.000000 
1 1 1 0  26 0  o 103.6043 1.990901  107.3659       4.111697  112.0313       6.030999  103.3143       5.620332  105.7025 2.857439  101.5061 2.773048  0.000000       0.000000 
1 1 1 0  26 1  o 111.8781 1.498114  125.3378       3.348728  123.7979       4.678001  126.9562       4.795831  111.1738 2.105598  112.5823 2.131628  0.000000       0.000000 
1 1 1 0  26 2  o 282.9058 3.635363  803.2053       20.54227  820.7703       29.66644  787.0256       28.47262  285.8656 5.192705  279.9459 5.089133  0.000000       0.000000 
1 1 1 0  26 3  o 96.62563 1.365380  92.93517       2.618592  98.36588       3.981925  88.79696       3.475930  99.09346 2.011023  94.15780 1.847386  0.000000       0.000000 
1 1 1 0  26 4  o 81.31597 1.442946  65.81045       2.000955  65.37520       2.291841  67.20602       4.103841  80.80572 1.419096  81.82623 2.512874  0.000000       0.000000 
1 1 1 0  26 5  o 37.98401 1.544423  14.27514       0.9020050 14.10047       0.9964535 15.06769       2.122598  37.47424 1.333206  38.49377 2.786311  0.000000       0.000000 
1 1 1 0  26 6  o 148.0310 2.283839  221.2899       5.870391  222.7499       6.804619  217.0410       11.60835  149.1204 2.282783  146.9415 3.956335  0.000000       0.000000 
1 1 1 0  26 7  o 195.8825 2.973254  385.3314       10.02807  385.0106       11.55427  386.3109       20.18855  195.9703 2.949461  195.7948 5.163492  0.000000       0.000000 
1 1 1 0  26 8  o 79.99026 1.805999  63.46022       2.635803  62.28173       3.132198  66.31981       4.879056  78.80396 1.990150  81.17657 3.014272  0.000000       0.000000 
1 1 1 0  26 9  o 127.0358 2.104970  163.6019       4.616417  165.1685       5.340492  158.9708       9.181890  128.3877 2.081053  125.6839 3.659618  0.000000       0.000000 
1 1 1 0  26 10 o 174.8035 2.375524  306.8744       8.291956  304.1363       11.48414  309.8565       11.98509  174.0020 3.302659  175.6051 3.415393  0.000000       0.000000 
1 1 1 0  26 11 o 163.7750 2.799010  269.1223       8.534430  266.9708       10.32659  273.7586       15.15864  162.9764 3.170801  164.5736 4.613442  0.000000       0.000000 
1 1 1 0  26 12 f 63.03035 2.036256  38.67257       2.488540  34.03997       3.117130  46.81434       4.132399  58.03139 2.698222  68.02930 3.050401  0.000000       0.000000 
1 1 1 0  26 13 o 15.22892 5.011758  3.790199       1.906504  4.599623       2.047704  -1.479129      5.224644  18.77565 6.169664  11.68219 7.899755  0.000000       0.000000 
1 1 1 0  26 14 o 12.55128 4.957891  2.328738       1.753213  2.748985       1.940491  0.4613842      4.090466  13.40536 6.383933  11.69719 7.587367  0.000000       0.000000 
1 1 1 0  26 15 o 43.48560 3.023413  21.16695       2.114951  22.23166       2.435270  17.89946       4.266190  46.66121 2.626964  40.31000 5.446391  0.000000       0.000000 
1 1 1 0  26 16 o 14.77600 5.618247  0.7512393      2.910566  7.870170       4.454342  -4.552934      3.844900  21.69063 9.708475  7.861379 5.657235  0.000000       0.000000 
1 1 1 0  26 17 o 13.15837 5.942690  2.082500       2.801800  1.618892       3.147911  3.849812       6.146156  11.23450 7.022287  15.08224 9.589043  0.000000       0.000000 
1 1 1 0  26 18 o 42.53584 3.193262  20.54658       2.370629  20.53512       2.809534  20.57490       4.417137  43.77122 3.244869  41.30045 5.500774  0.000000       0.000000 
1 1 1 0  27 1  o 186.1670 2.410307  347.1608       8.961553  339.7667       12.40041  355.2444       12.96557  184.0970 3.370424  188.2370 3.446529  0.000000       0.000000 
1 1 1 0  27 2  o 109.9468 1.805453  121.6248       3.777147  119.7564       6.376120  122.6349       4.688313  109.2495 2.922776  110.6441 2.120383  0.000000       0.000000 
1 1 1 0  27 3  o 10.29641 2.792298  1.481982       0.5578710 1.678131       0.7248369 1.196947       0.8737683 11.58879 3.582284  9.004033 4.284268  0.000000       0.000000 
1 1 1 0  27 4  o 5.867141 3.549610  0.3493502      0.7493768 0.3493502      0.7493768 0.3493502      0.7493768 5.867141 3.549610  5.867141 3.549610  0.000000       0.000000 
1 1 1 0  27 5  o 51.66529 1.422212  27.42192       1.186324  27.85473       1.338500  25.83657       2.561729  52.72341 1.271000  50.60718 2.544663  0.000000       0.000000 
1 1 1 0  27 6  o 131.0082 2.071172  170.8916       4.629733  169.7029       5.303008  174.7019       9.493959  130.1662 2.038132  131.8502 3.606249  0.000000       0.000000 
1 1 1 0  27 7  o 19.71923 3.128904  3.096378       0.7734067 2.649238       0.8214624 6.586086       2.294884  15.52692 2.945179  23.91153 5.521421  0.000000       0.000000 
1 1 1 0  27 8  o 140.7828 2.805586  198.4880       7.853702  209.7011       11.75822  189.4559       10.55291  144.3383 4.080348  137.2273 3.851754  0.000000       0.000000 
1 1 1 0  27 9  o 13.48420 4.428437  2.328889       1.055371  2.328889       1.055371  2.328889       1.055371  13.48420 4.428437  13.48420 4.428437  0.000000       0.000000 
1 1 1 0  27 10 o 105.7402 2.028600  110.9692       3.393684  110.0769       3.776654  114.7113       7.734401  104.8107 1.802847  106.6698 3.634640  0.000000       0.000000 
1 1 1 0  27 11 o 8.735099 4.057754  -0.4550035E-01 1.560134  -0.8024833E-01 1.847893  0.4074210E-01  2.911204  7.688546 5.032061  9.781651 6.367090  0.000000       0.000000 
1 1 1 0  27 12 o 41.64427 2.585027  18.73230       1.807793  19.62751       2.109177  16.25401       3.509348  44.01886 2.410972  39.26967 4.573476  0.000000       0.000000 
1 1 1 0  27 13 o 12.33912 4.452168  2.129847       1.780483  3.678087       2.048990  -2.643459      3.597744  15.99787 6.535902  8.680360 6.047246  0.000000       0.000000 
1 1 1 0  27 14 o 10.34459 4.452753  1.168462       1.687933  1.931474       1.867284  -2.240900      3.947128  11.28402 6.067570  9.405157 6.518638  0.000000       0.000000 
1 1 1 0  27 15 o 12.17184 5.528057  0.2703344      2.886297  3.542180       4.782448  -1.604131      3.619867  15.15466 9.067054  9.189026 6.326626  0.000000       0.000000 
1 1 1 0  27 16 o 21.21919 6.975550  6.138544       3.009762  4.107599       3.478224  12.19163       6.004781  15.47427 8.292608  26.96411 11.21899  0.000000       0.000000 
1 1 1 0  27 17 o 11.06170 4.826849  1.391620       2.331462  3.106916       2.699914  -3.637923      4.623219  13.15863 7.231937  8.964773 6.394761  0.000000       0.000000 
1 1 1 0  27 18 o 8.179543 5.691094  -1.321833      3.165736  -1.321833      3.165736  -1.321833      3.165736  8.179543 5.691094  8.179543 5.691094  0.000000       0.000000 
1 1 1 0  28 0  o 177.8210 3.267468  317.1672       11.59735  310.9746       16.09684  323.8513       16.72337  176.0197 4.579320  179.6224 4.662104  0.000000       0.000000 
1 1 1 0  28 1  o 40.62579 1.203471  16.70373       0.9298964 16.24183       1.555840  16.96043       1.159857  40.14798 1.947405  41.10361 1.414563  0.000000       0.000000 
1 1 1 0  28 2  o 50.00535 0.9657955 25.06230       0.9638121 24.86844       1.339515  25.27041       1.387841  49.80619 1.346907  50.20450 1.384516  0.000000       0.000000 
1 1 1 0  28 3  o 4.502431 2.124727  -0.4175014     0.5651387 0.2379009      0.6618571 -2.181370      1.085784  5.304076 3.270034  3.700787 2.713804  0.000000       0.000000 
1 1 1 0  28 4  o 32.19525 1.636768  11.03975       0.8199354 11.38604       0.9217116 9.726359       1.795029  33.65302 1.374399  30.73748 2.971037  0.000000       0.000000 
1 1 1 0  28 5  o 171.5979 2.756147  298.0229       8.968227  302.9517       11.11389  288.8229       15.18404  173.7811 3.200091  169.4147 4.488295  0.000000       0.000000 
1 1 1 0  28 6  o 79.40865 1.525440  62.48357       2.032214  61.83027       2.309168  64.72750       4.279641  78.56944 1.470658  80.24785 2.673020  0.000000       0.000000 
1 1 1 0  28 7  o 123.5944 1.992324  155.6731       4.310203  158.3423       5.031575  148.3146       8.354245  125.7251 2.002158  121.4637 3.445111  0.000000       0.000000 
1 1 1 0  28 8  o 100.0955 1.800537  100.3130       3.002381  100.0977       3.408345  101.0585       6.343248  99.96210 1.705929  100.2289 3.171361  0.000000       0.000000 
1 1 1 0  28 9  o 115.0388 2.131475  132.8182       4.554286  132.5166       5.507451  133.4704       8.099356  114.9360 2.398203  115.1417 3.524397  0.000000       0.000000 
1 1 1 0  28 10 o 9.404044 3.999101  0.4975278      1.599298  1.960994       1.738569  -7.554607      4.078083  11.46774 5.939088  7.340346 5.357095  0.000000       0.000000 
1 1 1 0  28 11 o 28.55741 4.164353  9.564878       1.687962  9.830195       1.924271  8.679274       3.515612  30.77831 3.187244  26.33651 7.694727  0.000000       0.000000 
1 1 1 0  28 12 o 7.783745 3.887109  -1.929496      1.638059  -2.289553      1.852008  -0.6356367     3.510754  5.589564 4.000472  9.977925 6.665936  0.000000       0.000000 
1 1 1 0  28 13 o 22.35132 5.049075  6.001663       1.759606  5.551563       2.008597  7.486992       3.648799  21.60140 5.379022  23.10124 8.546271  0.000000       0.000000 
1 1 1 0  28 14 f 16.76880 5.831856  4.136346       2.049064  3.798124       2.327868  5.300055       4.317968  15.78096 7.018413  17.75664 9.315797  0.000000       0.000000 
1 1 1 0  28 15 o 57.49649 3.519382  35.30450       3.966243  30.80118       5.442009  40.40680       5.792625  53.35355 5.190156  61.63943 4.754627  0.000000       0.000000 
1 1 1 0  28 16 o 71.27024 2.832338  51.29433       3.675072  48.29910       4.346317  58.80764       6.883698  68.36852 3.193514  74.17197 4.678678  0.000000       0.000000 
1 1 1 0  28 17 o 34.55195 5.228334  15.26550       2.680203  15.14204       3.100540  15.63050       5.331066  36.90552 4.299604  32.19838 9.531806  0.000000       0.000000 
1 1 1 0  28 18 o 31.41353 6.179377  12.54345       3.460538  12.54345       3.460538  12.54345       3.460538  31.41353 6.179377  31.41353 6.179377  0.000000       0.000000 
1 1 1 0  29 1  o 102.5207 1.401061  105.1442       2.867008  102.2114       3.941232  108.4404       4.178264  101.0057 1.952623  104.0358 2.009763  0.000000       0.000000 
1 1 1 0  29 2  o 80.47897 1.167307  64.85744       1.876240  64.02663       2.607370  65.74963       2.701965  79.94564 1.632231  81.01231 1.669206  0.000000       0.000000 
1 1 1 0  29 3  f 62.04927 0.9841415 38.59277       1.207215  38.70368       1.597536  38.44511       1.843220  62.16201 1.286205  61.93654 1.489905  0.000000       0.000000 
1 1 1 0  29 4  o 6.846304 2.966531  0.4785022      0.6742069 0.6445407      0.7427049 -0.2991296     1.607307  6.797565 3.770073  6.895043 4.581242  0.000000       0.000000 
1 1 1 0  29 5  o 155.0787 2.385715  242.8524       6.465824  244.2805       7.519073  238.7989       12.66756  156.1234 2.409339  154.0341 4.118451  0.000000       0.000000 
1 1 1 0  29 6  o 7.229631 3.123011  0.5234757      0.7886847 0.8580545      0.8505128 -1.529995      2.107055  7.684556 4.105638  6.774706 4.707073  0.000000       0.000000 
1 1 1 0  29 7  o 75.57030 1.572682  55.20257       1.903398  53.82742       2.118410  60.96393       4.336090  73.30148 1.446253  77.83912 2.793146  0.000000       0.000000 
1 1 1 0  29 8  o 55.00156 1.484162  30.33865       1.629994  30.33865       1.629994  30.33865       1.629994  55.00156 1.484162  55.00156 1.484162  0.000000       0.000000 
1 1 1 0  29 9  o 74.04932 1.718478  57.01794       2.060565  58.45023       2.332310  51.92356       4.398630  76.37158 1.528314  71.72707 3.078461  0.000000       0.000000 
1 1 1 0  29 10 o 24.40655 4.992409  7.397159       1.798853  7.460150       2.010818  7.144742       4.025247  26.66104 3.927141  22.15206 9.180095  0.000000       0.000000 
1 1 1 0  29 11 o 7.929090 3.796116  -0.9110329E-01 1.173915  0.5933429E-01  1.254318  -1.152959      3.332440  6.526201 4.222106  9.331980 6.309978  0.000000       0.000000 
1 1 1 0  29 12 o 58.06044 3.020696  33.17838       2.382630  32.57554       2.558673  37.11253       6.536435  56.80654 2.259855  59.31434 5.602809  0.000000       0.000000 
1 1 1 0  29 13 o 61.29760 2.107304  38.12035       2.377796  37.96198       2.864125  38.47158       4.265367  61.28867 2.344047  61.30652 3.502622  0.000000       0.000000 
1 1 1 0  29 14 o 21.52438 5.275118  5.938849       1.773321  5.625066       1.984236  7.183912       3.952523  21.66360 5.291691  21.38516 9.127184  0.000000       0.000000 
1 1 1 0  29 15 o 21.81223 7.197663  8.110043       3.396470  7.735565       4.248813  8.772982       5.653162  21.74628 9.481828  21.87819 10.83145  0.000000       0.000000 
1 1 1 0  29 16 o 17.63676 6.578125  4.861364       2.595362  3.820155       2.924292  8.724317       5.632634  14.67164 7.675047  20.60188 10.68553  0.000000       0.000000 
1 1 1 0  29 17 o 12.60423 5.465724  1.827525       2.343174  0.1256228      2.737753  6.488385       4.530644  8.669116 5.817114  16.53935 9.255145  0.000000       0.000000 
1 1 1 0  30 0  f 201.8435 3.700702  409.1588       14.91033  416.7437       21.47690  402.1015       20.71643  203.6429 5.281044  200.0440 5.185688  0.000000       0.000000 
1 1 1 0  30 1  o 160.4736 2.585922  256.3736       7.710437  252.5473       9.294770  264.8169       13.80713  158.6926 2.930777  162.2546 4.261281  0.000000       0.000000 
1 1 1 0  30 2  o 208.9624 3.331972  438.7307       13.06400  437.3169       15.93540  441.6286       22.81382  208.6784 3.821031  209.2463 5.459659  0.000000       0.000000 
1 1 1 0  30 3  o 12.00282 2.882275  1.905272       0.6217747 2.052305       0.8035074 1.685817       0.9816487 13.07993 3.559350  10.92571 4.534432  0.000000       0.000000 
1 1 1 0  30 4  f 67.16629 1.393900  44.23245       1.661612  43.05244       1.934691  47.54986       3.243906  65.54631 1.477490  68.78626 2.364075  0.000000       0.000000 
1 1 1 0  30 5  o 94.14818 1.637966  88.53124       2.666033  88.15013       3.075447  89.68364       5.347864  93.81457 1.640230  94.48180 2.835733  0.000000       0.000000 
1 1 1 0  30 6  o 150.9699 2.386472  221.6963       5.951829  216.2333       6.697303  242.2189       12.98087  146.8815 2.281064  155.0584 4.192583  0.000000       0.000000 
1 1 1 0  30 7  o 197.4581 3.168781  396.8845       11.90675  406.5756       14.84857  379.4290       19.92805  201.1155 3.694335  193.8007 5.149426  0.000000       0.000000 
1 1 1 0  30 8  o 165.3794 2.574317  279.3214       7.456248  283.9542       8.706566  266.5763       14.44104  168.2467 2.588812  162.5121 4.450447  0.000000       0.000000 
1 1 1 0  30 9  o 96.57886 2.163663  94.35866       4.150328  99.45878       5.706077  88.62955       6.047710  99.41133 2.875242  93.74638 3.233996  0.000000       0.000000 
1 1 1 0  30 10 o 36.81479 3.695328  16.94330       1.238715  17.47572       1.302157  11.87538       4.017466  41.68585 1.566690  31.94372 7.222692  0.000000       0.000000 
1 1 1 0  30 11 o 41.56003 2.881967  21.21172       1.341066  22.23322       1.433191  14.02355       3.801829  47.02631 1.527357  36.09375 5.557888  0.000000       0.000000 
1 1 1 0  30 12 o 6.450194 3.086851  0.5586193E-02  0.8315998 0.4228840      0.8530293 -7.988289      3.733530  6.285781 3.795474  6.614607 4.869186  0.000000       0.000000 
1 1 1 0  30 13 o 45.73483 2.725599  23.22306       2.083596  24.84772       2.444393  18.90569       3.984744  49.45180 2.484821  42.01785 4.851931  0.000000       0.000000 
1 1 1 0  30 14 o 14.96651 6.164599  3.558623       2.926284  4.333747       4.691722  3.065096       3.743708  15.96947 9.233647  13.96355 8.169999  0.000000       0.000000 
1 1 1 0  30 15 o 11.20201 5.346125  0.2500095      2.777872  0.7861623      3.062976  -2.234470      6.593514  10.37548 6.672379  12.02853 8.354854  0.000000       0.000000 
1 1 1 0  30 16 o 69.06030 2.877204  45.15628       3.257788  40.88431       3.625227  63.08340       7.426363  62.71058 2.903785  75.41001 4.968022  0.000000       0.000000 
1 1 1 0  30 17 o 13.46829 5.280155  3.643672       2.215919  4.418822       2.673598  1.942817       3.960380  15.45127 7.478479  11.48532 7.456037  0.000000       0.000000 
1 1 1 0  31 1  o 50.95412 0.9914357 26.01857       1.008058  25.58496       1.397208  26.48933       1.455815  50.51230 1.385342  51.39594 1.418664  0.000000       0.000000 
1 1 1 0  31 2  o 40.85587 1.030985  16.77284       0.8365049 16.85548       1.133614  16.67406       1.239452  40.97528 1.386771  40.73646 1.525970  0.000000       0.000000 
1 1 1 0  31 3  f 99.12134 1.719995  98.66306       3.168066  98.82632       3.835410  98.31248       5.620490  99.30988 1.932664  98.93279 2.845758  0.000000       0.000000 
1 1 1 0  31 4  o 43.85508 1.459066  19.63537       1.065086  19.85232       1.215296  18.91687       2.211635  44.48212 1.368904  43.22804 2.577129  0.000000       0.000000 
1 1 1 0  31 5  o 135.3612 2.252043  182.1042       5.610469  179.0656       6.708400  189.1759       10.23400  133.6188 2.512257  137.1036 3.738362  0.000000       0.000000 
1 1 1 0  31 6  f 167.1896 2.744123  275.0806       8.336960  266.7677       9.844440  296.1615       15.67687  163.0183 3.021744  171.3609 4.581474  0.000000       0.000000 
1 1 1 0  31 7  o 196.5163 2.979506  387.6239       11.70440  387.6239       11.70440  387.6239       11.70440  196.5163 2.979506  196.5163 2.979506  0.000000       0.000000 
1 1 1 0  31 8  o 30.72908 2.806681  9.574944       1.469445  9.252485       1.709263  10.48832       2.876708  29.95319 2.903392  31.50497 4.804180  0.000000       0.000000 
1 1 1 0  31 9  o 13.98493 4.506855  2.069079       0.9022625 1.874926       0.9464806 4.002528       2.986801  11.79384 4.348844  16.17602 7.895220  0.000000       0.000000 
1 1 1 0  31 10 o 51.47364 1.984281  23.53775       1.248928  22.72206       1.311814  31.43873       4.082726  47.56884 1.381429  55.37845 3.720367  0.000000       0.000000 
1 1 1 0  31 11 o 35.38551 2.484976  12.50127       1.132785  12.40299       1.204877  13.24961       3.324735  35.04121 1.728178  35.72982 4.659810  0.000000       0.000000 
1 1 1 0  31 12 o 12.39965 4.715305  1.942324       1.029287  1.980062       1.057364  1.259893       4.496394  11.90996 4.661255  12.88934 8.198116  0.000000       0.000000 
1 1 1 0  31 13 o 25.27400 4.843850  9.506102       1.859754  10.53938       2.112482  5.946169       3.921068  31.62422 3.409746  18.92378 9.067809  0.000000       0.000000 
1 1 1 0  31 14 o 13.32776 5.899243  2.186168       3.122334  2.747376       4.785256  1.770099       4.120278  14.07089 8.734550  12.58463 7.931701  0.000000       0.000000 
1 1 1 0  31 15 o 57.91536 3.627785  34.09431       3.430933  32.00066       3.853069  42.10934       7.538903  55.25360 3.515969  60.57711 6.346753  0.000000       0.000000 
1 1 1 0  31 16 o 9.974489 4.903499  -0.5611345     2.275780  -1.182981      2.512971  2.274321       5.366081  7.359142 5.115430  12.58984 8.367172  0.000000       0.000000 
1 1 1 0  31 17 o 7.030074 3.549823  -2.884700      2.103337  -0.7464052     2.712350  -6.110222      3.331287  7.866489 5.435985  6.193658 4.566732  0.000000       0.000000 
1 1 1 0  32 0  o 7.629533 3.202096  0.5594257      0.8670350 0.1918558E-01  1.226445  1.099187       1.225901  6.425990 4.163435  8.833076 4.866159  0.000000       0.000000 
1 1 1 0  32 1  f 86.68896 1.744400  75.42996       3.018373  76.22074       4.320944  74.67635       4.218160  87.13129 2.484018  86.24663 2.449771  0.000000       0.000000 
1 1 1 0  32 2  o 112.1069 1.524855  125.7785       3.411312  122.4807       4.678935  129.5204       4.984168  110.5437 2.118063  113.6702 2.194205  0.000000       0.000000 
1 1 1 0  32 3  o 99.89120 1.303616  100.3022       2.584257  102.9209       3.482393  97.09264       3.855386  101.3616 1.718912  98.42079 1.960358  0.000000       0.000000 
1 1 1 0  32 4  o 80.68865 1.484643  67.10713       2.168188  69.77164       2.599801  61.02047       3.929362  83.45634 1.558795  77.92096 2.527215  0.000000       0.000000 
1 1 1 0  32 5  o 86.69597 1.696985  75.56519       2.796131  75.78194       3.463527  75.15954       4.738149  86.92997 1.994470  86.46196 2.746109  0.000000       0.000000 
1 1 1 0  32 6  o 93.71011 1.759488  83.84143       2.838457  79.93179       3.236935  96.85281       5.905097  89.29861 1.814090  98.12160 3.015340  0.000000       0.000000 
1 1 1 0  32 7  o 35.27869 2.403215  13.31065       1.480449  13.94988       1.765457  11.79623       2.717402  37.07625 2.401486  33.48114 4.163488  0.000000       0.000000 
1 1 1 0  32 8  o 74.93861 1.736801  57.61014       2.085514  58.36148       2.344328  54.75986       4.566080  76.29259 1.537799  73.58463 3.114657  0.000000       0.000000 
1 1 1 0  32 9  o 38.46957 2.564723  16.01456       1.145103  16.19865       1.211486  14.47149       3.507462  40.13040 1.514131  36.80874 4.900880  0.000000       0.000000 
1 1 1 0  32 10 o 12.63077 3.044008  2.853536       0.9396776 3.421615       0.9647408 -7.655602      4.149445  17.92131 2.873583  7.340234 5.367166  0.000000       0.000000 
1 1 1 0  32 11 o 23.27575 4.029208  11.15566       1.117306  11.90654       1.156896  0.7445943      4.307793  34.32898 1.693793  12.22252 7.878397  0.000000       0.000000 
1 1 1 0  32 12 o 8.945135 4.232943  0.4223620      1.003889  0.4553585      1.034426  -0.1118844     4.162332  6.739116 4.121084  11.15115 7.395125  0.000000       0.000000 
1 1 1 0  32 13 o 22.09644 5.007101  7.041943       1.196794  7.125775       1.235445  5.764690       4.822343  26.22925 2.392500  17.96363 9.724205  0.000000       0.000000 
1 1 1 0  32 14 o 10.97138 7.144879  0.6450693      3.671041  0.6450693      3.671041  0.6450693      3.671041  10.97138 7.144879  10.97138 7.144879  0.000000       0.000000 
1 1 1 0  32 15 o 10.93869 4.813458  1.643041       2.051986  2.151097       2.441142  0.4195831      3.788188  11.40097 6.629820  10.47641 6.980186  0.000000       0.000000 
1 1 1 0  32 16 o 43.44514 3.048381  21.49852       2.527766  24.36569       3.293283  17.38729       3.943553  47.68198 3.490767  39.20829 4.998506  0.000000       0.000000 
1 1 1 0  33 1  o 80.41795 1.190185  64.80419       1.912282  65.25999       2.720956  64.35934       2.688093  80.69726 1.687547  80.13864 1.678792  0.000000       0.000000 
1 1 1 0  33 2  o 159.6801 2.583589  254.2275       7.677405  262.2526       13.70159  250.5547       9.269209  161.3508 4.252440  158.0093 2.935382  0.000000       0.000000 
1 1 1 0  33 3  o 98.99886 1.476533  98.10931       2.901011  99.63256       4.378064  96.91698       3.873426  99.66934 2.198674  98.32838 1.971404  0.000000       0.000000 
1 1 1 0  33 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 0  33 5  o 27.25809 4.957124  12.15311       2.180672  4.162947       4.529151  14.56434       2.488045  16.87160 9.329280  37.64459 3.355123  0.000000       0.000000 
1 1 1 0  33 6  o 6.513984 3.185678  -1.067205      1.188709  -1.242606      1.426420  -0.6685131     2.150557  5.371302 3.760540  7.656666 5.143202  0.000000       0.000000 
1 1 1 0  33 7  o 51.60392 1.654309  24.36485       1.278991  23.18627       1.390430  30.84579       3.260527  48.05573 1.449592  55.15211 2.974162  0.000000       0.000000 
1 1 1 0  33 8  o 94.92120 1.783275  91.90945       2.911375  93.17413       3.366792  88.16026       5.796870  96.38649 1.747790  93.45590 3.108940  0.000000       0.000000 
1 1 1 0  33 9  o 61.68680 1.858072  40.52182       1.738357  41.73106       1.932816  35.40319       3.976610  64.47918 1.500597  58.89442 3.399695  0.000000       0.000000 
1 1 1 0  33 10 o 58.94013 1.992429  37.19514       1.633593  38.05266       1.777470  32.53234       4.144824  61.57392 1.445131  56.30635 3.713582  0.000000       0.000000 
1 1 1 0  33 11 o 61.52812 2.187369  35.83366       1.645170  35.13768       1.733413  42.15198       5.222820  59.14796 1.467322  63.90829 4.121322  0.000000       0.000000 
1 1 1 0  33 12 o 9.758434 4.472848  0.7009994      1.060838  0.6718974      1.096815  1.122915       4.176233  7.370721 4.372654  12.14615 7.804190  0.000000       0.000000 
1 1 1 0  33 13 o 64.45496 2.518970  40.54002       2.274158  39.54816       2.450998  46.67900       6.097683  62.53936 1.963824  66.37054 4.639423  0.000000       0.000000 
1 1 1 0  33 14 o 33.14832 5.927462  13.88486       1.532939  13.80963       1.576124  15.20154       6.593796  36.72823 2.161234  29.56841 11.65625  0.000000       0.000000 
1 1 1 0  33 15 o 7.121003 3.567797  -2.246034      1.956705  -1.209959      2.501009  -3.880925      3.141694  7.377020 5.125788  6.864985 4.964170  0.000000       0.000000 
1 1 1 0  33 16 o 9.759826 4.370931  0.8653828      1.959775  2.622366       2.612853  -1.394310      2.963165  11.74716 6.846592  7.772489 5.435470  0.000000       0.000000 
1 1 1 0  34 0  o 200.1463 3.686955  400.2808       14.65370  429.0965       22.18313  377.9718       19.51858  206.4639 5.380250  193.8288 5.042565  0.000000       0.000000 
1 1 1 0  34 1  o 85.38414 1.248525  72.91835       2.126792  75.70643       3.113939  70.48064       2.911711  86.90966 1.793181  83.85862 1.737746  0.000000       0.000000 
1 1 1 0  34 2  o 30.31484 1.315455  9.380321       0.7816096 9.898899       1.047045  8.727633       1.174655  31.31361 1.682099  29.31606 2.022925  0.000000       0.000000 
1 1 1 0  34 3  o 220.2978 2.627189  487.1475       11.31686  483.4621       14.54327  492.8046       18.01826  219.3716 3.316453  221.2240 4.075491  0.000000       0.000000 
1 1 1 0  34 4  o 77.98248 1.533026  59.52114       2.025132  58.19868       2.304555  64.00414       4.243075  76.20825 1.513342  79.75671 2.666548  0.000000       0.000000 
1 1 1 0  34 5  f 57.22273 1.381528  32.82954       1.579051  32.82954       1.579051  32.82954       1.579051  57.22273 1.381528  57.22273 1.381528  0.000000       0.000000 
1 1 1 0  34 6  o 16.55525 4.344309  3.246857       1.222002  2.608331       1.423101  5.039412       2.384418  13.65509 5.422702  19.45540 6.788696  0.000000       0.000000 
1 1 1 0  34 7  o 9.568192 3.746555  1.251468       0.8563204 1.365360       0.9117615 0.3994783      2.493737  9.637717 4.390779  9.498665 6.071883  0.000000       0.000000 
1 1 1 0  34 8  o 56.82246 1.683049  31.62880       1.434494  31.12170       1.570737  34.17733       3.521322  55.67987 1.412522  57.96505 3.055389  0.000000       0.000000 
1 1 1 0  34 9  o 22.06413 3.996973  4.757574       0.8771622 4.559813       0.9131887 7.116648       3.153991  20.95962 2.222775  23.16864 7.678700  0.000000       0.000000 
1 1 1 0  34 10 o 41.17849 2.216857  15.72290       1.104009  15.30005       1.161278  19.69565       3.559500  38.98027 1.494349  43.37671 4.174295  0.000000       0.000000 
1 1 1 0  34 11 o 32.80927 4.197192  15.45778       1.214814  16.26288       1.286247  8.807424       3.696754  40.14497 1.607595  25.47356 8.239012  0.000000       0.000000 
1 1 1 0  34 12 o 47.99867 2.633276  24.33723       1.451087  24.40332       1.528708  23.73552       4.612513  49.20475 1.556841  46.79258 5.031185  0.000000       0.000000 
1 1 1 0  34 13 o 32.90432 5.022974  16.87931       1.546923  17.83239       1.640663  9.246572       4.642960  41.90828 1.966714  23.90036 9.851554  0.000000       0.000000 
1 1 1 0  34 14 o 7.039361 4.395519  0.4779615      1.229380  0.4779615      1.229380  0.4779615      1.229380  7.039361 4.395519  7.039361 4.395519  0.000000       0.000000 
1 1 1 0  34 15 o 14.76983 5.048522  2.831132       2.223531  -0.8052001     2.945330  7.649931       3.390561  8.228983 5.679219  21.31068 8.348459  0.000000       0.000000 
1 1 1 0  35 1  f 69.02809 1.121549  47.63622       1.543753  45.60942       2.107111  49.98470       2.268168  67.44756 1.563905  70.60863 1.608009  0.000000       0.000000 
1 1 1 0  35 2  o 154.4746 2.038015  239.6290       6.291121  242.0518       8.960465  237.2736       8.834840  155.2440 2.888161  153.7052 2.876204  0.000000       0.000000 
1 1 1 0  35 3  o 101.6589 1.516740  103.1431       3.048187  107.3123       4.702687  100.1222       4.002939  103.4026 2.276425  99.91531 2.004966  0.000000       0.000000 
1 1 1 0  35 4  o 87.41951 1.606573  77.13646       2.463530  77.50844       2.870689  76.09699       4.798734  87.92638 1.633698  86.91264 2.766829  0.000000       0.000000 
1 1 1 0  35 5  o 15.17031 4.105846  3.336646       1.203762  3.686193       1.433926  2.502340       2.215320  17.47176 4.755239  12.86886 6.694744  0.000000       0.000000 
1 1 1 0  35 6  o 9.590840 3.107994  1.445768       0.8576338 2.044582       0.9156492 -2.835522      2.448332  12.63829 4.108695  6.543392 4.664453  0.000000       0.000000 
1 1 1 0  35 7  o 23.92827 3.837752  7.929304       0.9545142 8.306313       1.019347  5.245147       2.719884  28.60924 1.796080  19.24730 7.462403  0.000000       0.000000 
1 1 1 0  35 8  o 67.82498 1.691896  46.86119       1.803645  47.14271       2.011617  45.70700       4.073162  68.54309 1.468912  67.10686 3.048335  0.000000       0.000000 
1 1 1 0  35 9  o 19.47569 4.290888  4.329801       0.8489243 4.254558       0.8795152 5.355353       3.247053  20.21465 2.222295  18.73673 8.289045  0.000000       0.000000 
1 1 1 0  35 10 o 29.72023 3.927251  8.816012       1.010011  8.646214       1.043897  11.30480       3.996542  29.17270 1.803400  30.26775 7.644668  0.000000       0.000000 
1 1 1 0  35 11 o 66.50314 2.151051  46.94768       1.917770  47.59666       2.067422  42.94551       5.134058  68.79625 1.504169  64.21002 4.030578  0.000000       0.000000 
1 1 1 0  35 12 o 14.83016 3.279710  3.948179       1.149785  4.723882       1.216166  -2.581280      3.528449  21.27983 2.905479  8.380491 5.880831  0.000000       0.000000 
1 1 1 0  35 13 f 33.43048 6.172315  13.22728       3.728990  13.22728       3.728990  13.22728       3.728990  33.43048 6.172315  33.43048 6.172315  0.000000       0.000000 
1 1 1 0  35 14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 0  35 15 o 17.55004 4.584724  3.900326       1.387557  3.900326       1.387557  3.900326       1.387557  17.55004 4.584724  17.55004 4.584724  0.000000       0.000000 
1 1 1 0  36 0  o 10.89430 3.597219  1.738368       0.9301573 1.084202       1.371958  2.294844       1.265378  8.941818 5.058195  12.84678 5.116112  0.000000       0.000000 
1 1 1 0  36 1  o 39.95418 1.125264  16.07116       0.8955027 16.64727       1.262579  15.48796       1.270321  40.68383 1.556655  39.22452 1.625332  0.000000       0.000000 
1 1 1 0  36 2  o 109.3625 1.848953  120.2754       3.824396  120.3981       6.562432  120.2123       4.706159  109.3016 3.007015  109.4233 2.152293  0.000000       0.000000 
1 1 1 0  36 3  o 91.59026 1.288284  83.62383       2.326549  81.02634       3.031205  87.34787       3.629504  89.88911 1.687408  93.29140 1.947141  0.000000       0.000000 
1 1 1 0  36 4  o 43.15417 1.594161  19.99001       1.162038  21.21393       1.355439  16.59558       2.257292  45.95780 1.478015  40.35055 2.825042  0.000000       0.000000 
1 1 1 0  36 5  f 15.93815 3.560301  3.494423       0.7844310 3.606872       0.8396946 2.723504       2.198602  18.53025 2.325362  13.34605 6.730206  0.000000       0.000000 
1 1 1 0  36 6  o 10.67278 3.767965  1.619303       0.8230969 1.683061       0.8802756 1.175801       2.321656  11.06322 4.234776  10.28234 6.233531  0.000000       0.000000 
1 1 1 0  36 7  o 6.931501 3.051626  0.4343702      0.7681679 0.8202171      0.8022725 -3.816643      2.662936  7.461988 3.987290  6.401015 4.620737  0.000000       0.000000 
1 1 1 0  36 8  o 44.61623 2.052811  20.74274       1.212165  20.89052       1.302713  19.78924       3.309123  45.58793 1.431899  43.64452 3.847831  0.000000       0.000000 
1 1 1 0  36 9  o 11.79188 3.244911  2.355330       0.8583148 2.736476       0.8919743 -2.410813      3.154207  15.55153 3.255031  8.032226 5.614495  0.000000       0.000000 
1 1 1 0  36 10 o 19.46757 3.825927  6.856581       0.9768201 7.330120       1.022245  1.880808       3.313658  26.78300 1.928436  12.15214 7.404863  0.000000       0.000000 
1 1 1 0  36 11 o 23.01842 4.613378  8.465394       1.058891  8.710229       1.095458  4.980690       4.132776  29.22230 1.890567  16.81453 9.030991  0.000000       0.000000 
1 1 1 0  36 12 o 27.15503 4.738264  13.19846       1.396044  14.08301       1.473036  5.394258       4.375392  37.18608 1.992694  17.12397 9.264651  0.000000       0.000000 
1 1 1 0  36 13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 0  36 14 o 25.63599 2.531870  6.957617       1.275019  6.957617       1.275019  6.957617       1.275019  25.63599 2.531870  25.63599 2.531870  0.000000       0.000000 
1 1 1 0  37 1  o 31.06996 1.671266  10.10753       0.9587909 9.095525       1.630810  10.64211       1.185277  29.70545 2.790789  32.43447 1.839570  0.000000       0.000000 
1 1 1 0  37 2  o 189.4439 2.484099  361.9794       9.403184  358.6848       13.15750  365.4188       13.44333  188.5723 3.491388  190.3156 3.534573  0.000000       0.000000 
1 1 1 0  37 3  o 99.35345 1.725568  95.27705       3.092734  90.30652       3.617417  108.7809       5.962475  94.84445 1.908750  103.8625 2.875242  0.000000       0.000000 
1 1 1 0  37 4  o 15.47095 3.591591  3.195647       0.8491313 3.281174       0.9288826 2.760754       2.094591  17.53436 2.834150  13.40754 6.600432  0.000000       0.000000 
1 1 1 0  37 5  o 5.362027 2.722170  -0.7988580     0.7910476 -0.5761966     0.8449809 -2.377933      2.250224  4.328655 3.005299  6.395400 4.539716  0.000000       0.000000 
1 1 1 0  37 6  o 9.128967 3.883306  0.4767758      0.7523404 0.2888587      0.7896928 2.323418       2.475520  5.773970 3.565893  12.48397 6.899612  0.000000       0.000000 
1 1 1 0  37 7  o 16.19452 3.996573  3.490954       0.9821286 3.527489       1.061840  3.274651       2.583626  17.92917 3.267290  14.45988 7.294875  0.000000       0.000000 
1 1 1 0  37 8  o 74.11342 1.753080  56.16464       2.033684  56.57026       2.265970  54.48491       4.611150  75.06243 1.510754  73.16441 3.163982  0.000000       0.000000 
1 1 1 0  37 9  o 29.96425 3.691579  9.203941       0.9961211 9.063910       1.033483  11.03627       3.738466  29.87800 1.741844  30.05049 7.174747  0.000000       0.000000 
1 1 1 0  37 10 o 6.799706 3.282881  0.8593164E-01  0.8393388 0.3310230      0.8676131 -3.491648      3.314795  6.030309 3.731041  7.569103 5.402644  0.000000       0.000000 
1 1 1 0  37 11 o 9.619791 4.547448  0.2565101      1.026556  0.1354633      1.057469  2.236537       4.276875  6.080163 3.913696  13.15942 8.209757  0.000000       0.000000 
1 1 1 0  37 12 f 9.500950 6.387411  -0.2589272     3.329577  -0.2589272     3.329577  -0.2589272     3.329577  9.500950 6.387411  9.500950 6.387411  0.000000       0.000000 
1 1 1 0  37 13 o 4.835782 3.358710  -0.6349381     1.064479  -0.6349381     1.064479  -0.6349381     1.064479  4.835782 3.358710  4.835782 3.358710  0.000000       0.000000 
1 1 1 0  37 14 o 36.62094 2.132978  13.87166       1.551185  13.87166       1.551185  13.87166       1.551185  36.62094 2.132978  36.62094 2.132978  0.000000       0.000000 
1 1 1 0  38 0  o 49.50358 2.264023  24.71824       2.231486  24.71824       2.231486  24.71824       2.231486  49.50358 2.264023  49.50358 2.264023  0.000000       0.000000 
1 1 1 0  38 1  o 31.82460 1.260913  10.18111       0.7878200 9.807074       1.029471  10.70975       1.223869  31.14319 1.662802  32.50600 1.895970  0.000000       0.000000 
1 1 1 0  38 2  o 6.102044 2.895815  -0.5472151     0.7863489 -0.9271251     0.9101363 0.5714096      1.561738  4.136211 2.924793  8.067876 4.998857  0.000000       0.000000 
1 1 1 0  38 3  o 38.66622 1.194474  14.79431       0.9066204 13.53947       1.168615  16.69137       1.436868  36.64974 1.600882  40.68270 1.773203  0.000000       0.000000 
1 1 1 0  38 4  o 21.13909 2.895581  4.039133       0.8298370 3.614013       0.8977664 6.533700       2.174731  18.46699 2.502051  23.81119 5.222768  0.000000       0.000000 
1 1 1 0  38 5  o 115.4883 1.943124  133.2267       3.861655  131.9272       4.439929  137.2632       7.825326  114.6013 1.938359  116.3753 3.368336  0.000000       0.000000 
1 1 1 0  38 6  o 59.11555 1.609430  35.07746       1.471901  34.94331       1.630053  35.66986       3.425507  59.00026 1.383083  59.23086 2.906568  0.000000       0.000000 
1 1 1 0  38 7  o 39.09268 1.960877  14.20490       1.038111  13.70572       1.109223  17.72787       2.946741  36.87646 1.509448  41.30891 3.619629  0.000000       0.000000 
1 1 1 0  38 8  o 73.71955 1.770033  56.64242       2.068477  57.69748       2.321728  52.58227       4.554542  75.75876 1.533717  71.68034 3.190576  0.000000       0.000000 
1 1 1 0  38 9  o 16.10606 3.633698  4.476336       0.9059110 4.779798       0.9435828 0.9019205      3.238407  21.41227 2.247470  10.79984 6.911144  0.000000       0.000000 
1 1 1 0  38 10 o 12.08272 4.716811  0.9319283      0.8784838 0.6575094      0.9075447 5.012158       3.499479  6.988696 4.052039  17.17674 8.519049  0.000000       0.000000 
1 1 1 0  38 11 o 8.004810 3.660509  0.6329658      0.8505651 0.7897936      0.8740514 -2.168149      3.693950  7.303471 4.073904  8.706149 6.082813  0.000000       0.000000 
1 1 1 0  38 12 o 5.170287 3.499593  -0.3206503     1.028710  -0.3206503     1.028710  -0.3206503     1.028710  5.170287 3.499593  5.170287 3.499593  0.000000       0.000000 
1 1 1 0  38 13 o 6.105241 3.975299  0.1193669      1.135902  0.1193669      1.135902  0.1193669      1.135902  6.105241 3.975299  6.105241 3.975299  0.000000       0.000000 
1 1 1 0  39 1  o 26.26878 1.698348  6.960757       0.8504438 6.550443       1.063474  7.688609       1.416414  25.27419 2.133138  27.26338 2.643342  0.000000       0.000000 
1 1 1 0  39 2  o 79.11748 1.553526  62.67440       2.236011  62.16962       2.657396  63.89832       4.137946  78.68519 1.690362  79.54976 2.607000  0.000000       0.000000 
1 1 1 0  39 3  f 5.393822 2.632944  -0.3871714     0.7472853 -0.1464592E-01 0.8072581 -2.618541      1.975696  5.131941 3.345455  5.655703 4.066632  0.000000       0.000000 
1 1 1 0  39 4  o 55.88174 1.489946  31.16939       1.389932  30.88799       1.578376  32.14127       2.933315  55.46057 1.425056  56.30290 2.617053  0.000000       0.000000 
1 1 1 0  39 5  o 21.40659 3.279366  5.323929       0.8417216 5.356477       0.9125084 5.138220       2.179644  22.82551 2.029278  19.98768 6.236907  0.000000       0.000000 
1 1 1 0  39 6  o 9.947376 3.919366  1.329970       0.9189849 1.340674       0.9912362 1.264471       2.452002  9.407789 4.553569  10.48696 6.380495  0.000000       0.000000 
1 1 1 0  39 7  o 75.72061 1.549779  57.64636       2.344813  57.64636       2.344813  57.64636       2.344813  75.72061 1.549779  75.72061 1.549779  0.000000       0.000000 
1 1 1 0  39 8  o 9.411261 3.986164  1.006372       0.8407008 1.003969       0.8752243 1.035038       3.023114  8.111974 4.211077  10.71055 6.769404  0.000000       0.000000 
1 1 1 0  39 9  o 9.842937 4.195276  0.9714813      0.8653244 0.8956053      0.8993936 1.916464       3.174022  7.733004 4.195646  11.95287 7.266218  0.000000       0.000000 
1 1 1 0  39 10 o 17.07907 4.715068  3.380493       1.067070  3.153884       1.121201  5.558797       3.476194  16.23413 3.991992  17.92402 8.543504  0.000000       0.000000 
1 1 1 0  39 11 f 15.81306 4.145314  3.081404       1.130256  3.081404       1.130256  3.081404       1.130256  15.81306 4.145314  15.81306 4.145314  0.000000       0.000000 
1 1 1 0  39 12 o 5.363339 3.619532  -0.2617892     1.087739  -0.2617892     1.087739  -0.2617892     1.087739  5.363339 3.619532  5.363339 3.619532  0.000000       0.000000 
1 1 1 0  39 13 o 20.87790 2.944580  4.696419       1.196743  4.696419       1.196743  4.696419       1.196743  20.87790 2.944580  20.87790 2.944580  0.000000       0.000000 
1 1 1 0  40 0  o 39.97598 2.063428  16.14562       1.640441  16.14562       1.640441  16.14562       1.640441  39.97598 2.063428  39.97598 2.063428  0.000000       0.000000 
1 1 1 0  40 1  o 42.29576 1.124724  18.01173       0.9483635 17.77423       1.327974  18.25893       1.354805  42.01104 1.585423  42.58048 1.595759  0.000000       0.000000 
1 1 1 0  40 2  o 25.50995 1.551780  6.741366       0.7704389 7.115532       1.032306  6.270903       1.157548  26.39778 1.977341  24.62212 2.392114  0.000000       0.000000 
1 1 1 0  40 3  f 33.53515 1.875127  11.95477       0.9988296 12.26564       1.130323  10.84700       2.133726  34.85617 1.629028  32.21412 3.377970  0.000000       0.000000 
1 1 1 0  40 4  f 80.75116 1.641007  64.00805       2.300909  62.23101       2.647004  69.50191       4.654202  78.69151 1.683602  82.81081 2.817286  0.000000       0.000000 
1 1 1 0  40 5  o 24.28780 3.729786  8.778715       1.176552  10.13135       1.344651  4.360691       2.430155  31.49344 2.155274  17.08217 7.141429  0.000000       0.000000 
1 1 1 0  40 6  o 13.00702 4.337667  1.588911       0.8631981 1.250504       0.9128515 4.448185       2.653435  9.069211 4.371983  16.94483 7.493144  0.000000       0.000000 
1 1 1 0  40 7  o 28.01283 3.425408  9.720620       0.9544768 9.985634       1.013947  7.658192       2.828593  31.39127 1.624223  24.63440 6.655492  0.000000       0.000000 
1 1 1 0  40 8  o 44.62465 2.019446  19.76676       1.198622  19.51550       1.282953  21.49169       3.361525  44.00490 1.461274  45.24440 3.765279  0.000000       0.000000 
1 1 1 0  40 9  o 45.66270 2.202644  21.71827       1.258952  21.74007       1.339978  21.55416       3.676172  46.43252 1.446017  44.89289 4.161202  0.000000       0.000000 
1 1 1 0  40 10 o 8.547394 4.198315  -1.532110      2.375368  -0.8790035     3.146326  -2.397762      3.622290  8.708725 5.968509  8.386064 5.905953  0.000000       0.000000 
1 1 1 0  40 11 o 10.75726 5.022657  1.874696       1.196430  1.874696       1.196430  1.874696       1.196430  10.75726 5.022657  10.75726 5.022657  0.000000       0.000000 
1 1 1 0  40 12 f 24.02112 2.610631  6.172993       1.228225  6.172993       1.228225  6.172993       1.228225  24.02112 2.610631  24.02112 2.610631  0.000000       0.000000 
1 1 1 0  41 1  o 54.94408 1.103239  30.32172       1.207813  29.77257       1.650957  30.95408       1.771631  54.41624 1.519590  55.47191 1.599809  0.000000       0.000000 
1 1 1 0  41 2  o 100.8773 1.758808  103.3538       3.385221  101.2384       5.666296  104.5279       4.221394  99.90282 2.840978  101.8519 2.074237  0.000000       0.000000 
1 1 1 0  41 3  o 5.713809 2.871737  -1.169169      0.8225163 -1.433299      0.9115795 -0.1216907E-01 1.907889  3.659185 2.649168  7.768432 5.096018  0.000000       0.000000 
1 1 1 0  41 4  o 21.38133 3.311568  5.390687       0.8620737 5.434288       0.9380885 5.153896       2.186167  22.95169 2.075608  19.81097 6.289498  0.000000       0.000000 
1 1 1 0  41 5  f 9.077822 3.811197  0.8500537      0.8219249 0.7345177      0.8767772 1.687717       2.360832  7.189845 4.052221  10.96580 6.456037  0.000000       0.000000 
1 1 1 0  41 6  o 40.43418 1.495418  16.49294       1.205713  16.49294       1.205713  16.49294       1.205713  40.43418 1.495418  40.43418 1.495418  0.000000       0.000000 
1 1 1 0  41 7  o 57.89592 1.779929  31.64480       1.469237  30.62673       1.584466  37.89040       3.924464  55.16481 1.438286  60.62703 3.256366  0.000000       0.000000 
1 1 1 0  41 8  o 7.620375 3.636794  -0.1547214     1.310187  0.7196876E-01  1.473018  -1.013369      2.866812  6.909591 4.510268  8.331160 5.706362  0.000000       0.000000 
1 1 1 0  41 9  o 11.04886 5.028072  1.257598       2.456032  1.181228       3.775566  1.313622       3.233748  11.22406 7.283850  10.87366 6.933366  0.000000       0.000000 
1 1 1 0  41 10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 0  41 11 o 5.160723 3.562325  -0.5733283     1.159706  -0.5733283     1.159706  -0.5733283     1.159706  5.160723 3.562325  5.160723 3.562325  0.000000       0.000000 
1 1 1 0  42 0  f 60.06386 1.567067  35.68801       1.832147  39.47455       2.989023  33.40911       2.318835  62.53511 2.397543  57.59261 2.018560  0.000000       0.000000 
1 1 1 0  42 1  o 48.19190 1.095581  23.37382       1.052498  24.88227       1.511258  21.95308       1.466658  49.71090 1.523195  46.67291 1.575141  0.000000       0.000000 
1 1 1 0  42 2  f 65.68648 1.360722  43.79838       1.690081  44.34745       2.088274  42.75596       2.877378  66.38819 1.574743  64.98477 2.219558  0.000000       0.000000 
1 1 1 0  42 3  o 66.88429 1.517006  45.57884       1.778411  45.92646       2.075026  44.61692       3.451715  67.56209 1.537414  66.20650 2.615643  0.000000       0.000000 
1 1 1 0  42 4  o 33.48728 2.195737  11.03634       1.372069  9.735174       1.655797  13.88766       2.451114  30.60713 2.746718  36.36743 3.426453  0.000000       0.000000 
1 1 1 0  42 5  o 95.83418 2.319728  93.05571       4.440402  93.05571       4.440402  93.05571       4.440402  95.83418 2.319728  95.83418 2.319728  0.000000       0.000000 
1 1 1 0  42 6  o 61.55287 1.878636  39.19356       2.150224  40.19251       2.631737  37.18771       3.729232  62.99348 2.093972  60.11226 3.119676  0.000000       0.000000 
1 1 1 0  42 7  o 6.719516 3.346416  -0.9002277     1.218466  -0.7276672     1.339415  -1.728332      2.934182  5.546603 3.828592  7.892428 5.489616  0.000000       0.000000 
1 1 1 0  42 8  o 9.602810 3.621672  1.401134       0.7872906 1.536360       0.8175130 -0.3270020     2.922494  10.34726 4.110251  8.858360 5.964215  0.000000       0.000000 
1 1 1 0  42 9  o 9.655815 4.515629  -0.7124135     1.062064  -1.135580      1.104602  4.466628       3.864335  4.447601 3.162215  14.86403 8.459553  0.000000       0.000000 
1 1 1 0  42 10 o 67.15990 1.968028  46.03571       2.638445  46.03571       2.638445  46.03571       2.638445  67.15990 1.968028  67.15990 1.968028  0.000000       0.000000 
1 1 1 0  43 1  o 95.54073 1.391130  92.13955       2.655470  91.80129       3.729168  92.48750       3.782195  95.36732 1.956997  95.71413 1.977658  0.000000       0.000000 
1 1 1 0  43 2  o 117.1942 1.636716  138.7366       3.824220  134.3371       5.204424  143.8999       5.638097  115.2110 2.260589  119.1774 2.367507  0.000000       0.000000 
1 1 1 0  43 3  o 13.48006 5.502737  2.652373       1.452755  2.652373       1.452755  2.652373       1.452755  13.48006 5.502737  13.48006 5.502737  0.000000       0.000000 
1 1 1 0  43 4  o 7.985957 3.447236  0.7558038      0.8530300 0.9157732      0.9185589 -0.2468940     2.299713  7.813038 4.239813  8.158875 5.436702  0.000000       0.000000 
1 1 1 0  43 5  o 36.64421 2.345059  14.43688       1.464520  14.81372       1.712158  13.40944       2.827117  38.05145 2.266499  35.23696 4.106115  0.000000       0.000000 
1 1 1 0  43 6  o 43.11978 2.069355  18.77766       1.237713  18.56157       1.336769  20.07576       3.276364  42.84183 1.564676  43.39773 3.831542  0.000000       0.000000 
1 1 1 0  43 7  o 72.67183 1.761950  53.32626       2.008668  52.79783       2.231881  55.57877       4.607965  72.30103 1.545035  73.04263 3.167134  0.000000       0.000000 
1 1 1 0  43 8  o 6.749329 3.339274  -0.3850735     1.051038  -0.2302797     1.120372  -1.520866      3.034835  5.538100 3.717711  7.960557 5.548119  0.000000       0.000000 
1 1 1 0  43 9  o 44.35473 1.918699  20.11848       1.695201  20.11848       1.695201  20.11848       1.695201  44.35473 1.918699  44.35473 1.918699  0.000000       0.000000 
1 1 1 0  44 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 0  44 1  o 8.345184 3.084124  1.043344       0.7093764 1.414445       0.9469081 0.5686771      1.070918  9.655862 4.470465  7.034507 4.249969  0.000000       0.000000 
1 1 1 0  44 2  o 12.96892 3.715010  2.281602       0.9049421 3.090726       1.556903  1.868769       1.112093  14.72645 5.630613  11.21140 4.847825  0.000000       0.000000 
1 1 1 0  44 3  o 8.626324 3.332160  1.119469       0.8861707 1.552855       0.9845560 -0.7296645     2.033703  10.13389 4.564348  7.118758 4.855912  0.000000       0.000000 
1 1 1 0  44 4  o 14.78156 3.327545  3.830107       0.9471355 4.309690       1.014773  0.5880572      2.638440  20.08677 2.595302  9.476357 6.128183  0.000000       0.000000 
1 1 1 0  44 5  o 7.296050 3.377618  0.3382136      0.8813308 0.4278703      0.9456940 -0.2540002     2.430516  6.382498 3.921686  8.209602 5.500327  0.000000       0.000000 
1 1 1 0  44 6  o 23.66455 4.021689  9.486070       1.062903  10.21360       1.138525  4.548876       2.965913  31.59757 1.814093  15.73154 7.836134  0.000000       0.000000 
1 1 1 0  44 7  f 6.742620 3.305639  -0.2655052     1.086689  -0.1794788E-01 1.169381  -1.832505      2.942069  5.946723 3.934613  7.538516 5.312986  0.000000       0.000000 
1 1 1 0  44 8  o 7.692795 3.569790  0.4896207      1.020485  0.7023680      1.078076  -1.343527      3.164581  7.198662 4.305846  8.186928 5.695023  0.000000       0.000000 
1 1 1 0  44 9  o 76.29229 2.108731  59.76374       3.212164  59.76374       3.212164  59.76374       3.212164  76.29229 2.108731  76.29229 2.108731  0.000000       0.000000 
1 1 1 0  45 1  o 8.014789 3.379973  0.8490209      0.9262940 0.3936162      1.650468  1.058422       1.119174  7.699651 4.930415  8.329926 4.624704  0.000000       0.000000 
1 1 1 0  45 2  o 9.440090 3.213181  1.404750       0.7085816 1.554131       0.8976095 1.157720       1.154292  10.24710 4.346804  8.633080 4.733227  0.000000       0.000000 
1 1 1 0  45 3  o 17.88631 3.535455  4.879995       0.8776714 5.226061       0.9577559 3.066411       2.192522  22.37465 2.178172  13.39796 6.727059  0.000000       0.000000 
1 1 1 0  45 4  o 6.912844 3.351043  -0.6271175E-01 0.8989140 -0.3116734E-01 0.9548911 -0.3083432     2.664617  5.425276 3.576717  8.400413 5.667898  0.000000       0.000000 
1 1 1 0  45 5  o 10.80880 4.228415  1.523971       0.9291301 1.376166       0.9843650 2.731230       2.813273  9.293462 4.533087  12.32414 7.139264  0.000000       0.000000 
1 1 1 0  45 6  f 6.003057 3.101054  -0.6990293     0.8070766 -0.6632601     0.8398240 -1.131040      2.918644  4.103921 2.876738  7.902193 5.494591  0.000000       0.000000 
1 1 1 0  45 7  o 46.50549 2.172508  22.46880       1.587499  22.17853       1.771526  23.65221       3.576959  46.55420 1.909606  46.45678 3.902893  0.000000       0.000000 
1 1 1 0  46 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 0  46 1  o 54.59535 1.521192  30.54728       1.493905  30.61590       1.770542  30.37769       2.783358  54.97349 1.613425  54.21722 2.579334  0.000000       0.000000 
1 1 1 0  46 2  o 52.56232 1.170909  28.00364       1.226665  29.95049       1.755096  26.14446       1.715128  54.36950 1.617199  50.75515 1.693747  0.000000       0.000000 
1 1 1 0  46 3  o 15.40679 4.019347  2.995595       0.9061597 2.791169       0.9786389 4.224354       2.399318  15.17770 3.726542  15.63589 7.122744  0.000000       0.000000 
1 1 1 0  46 4  f 6.722478 3.350224  -0.4717702     0.9151372 -0.5791743     0.9729765 0.3518797      2.694406  4.617281 3.207298  8.827675 5.882963  0.000000       0.000000 
1 1 1 0  46 5  o 43.57103 1.950278  20.56318       1.265261  20.96926       1.401347  18.77173       2.943333  45.46125 1.545166  41.68082 3.581453  0.000000       0.000000 
1 1 1 0  46 6  o 6.558724 3.219551  -0.1986154     1.030174  0.1448044      1.089329  -3.105440      3.169245  6.006528 3.903749  7.110920 5.120818  0.000000       0.000000 
1 1 1 0  47 1  o 11.05717 3.031229  1.895338       0.8084418 2.795449       1.049077  0.5792029      1.268557  14.90419 4.077155  7.210157 4.486670  0.000000       0.000000 
1 1 1 0  47 2  o 7.553801 3.486216  0.3175661      0.9053838 0.1965235      0.9859732 0.9685238      2.286506  5.898632 3.790697  9.208969 5.851958  0.000000       0.000000 
1 1 1 0  47 3  o 28.44477 3.092731  9.749367       1.061667  10.00789       1.160111  8.417130       2.633564  31.20102 1.873098  25.68853 5.895035  0.000000       0.000000 
1 1 1 0  47 4  o 10.44530 3.911877  1.690580       0.9001732 1.640786       0.9734938 1.984280       2.364287  10.24415 4.538647  10.64644 6.372740  0.000000       0.000000 
1 1 1 0  48 0  o 19.55058 3.909903  5.031694       1.286988  4.427326       2.188886  5.351017       1.591061  17.33117 6.688441  21.76998 4.051433  0.000000       0.000000 
1 1 1 0  48 1  o 5.479851 2.659572  -0.6221575     0.8879548 -1.213973      1.215197  0.5584116E-01  1.300672  4.641888 3.303935  6.317814 4.168610  0.000000       0.000000 
1 1 1 1  0  1  o 65.15355 0.8541484 42.49476       1.112140  42.36792       1.566981  42.62352       1.578691  65.05563 1.205263  65.25146 1.210628  0.000000       0.000000 
1 1 1 1  0  2  o 169.9180 2.175717  289.0793       7.388394  288.4986       10.42363  289.6657       10.47408  169.7466 3.072599  170.0894 3.081253  0.000000       0.000000 
1 1 1 1  0  3  o 162.8058 2.096869  265.1031       6.817449  272.0654       9.876554  258.7668       9.422148  164.8454 2.997917  160.7663 2.932565  0.000000       0.000000 
1 1 1 1  0  4  o 187.7821 2.416148  353.0616       9.067208  354.6924       12.88281  351.4607       12.76396  188.2117 3.424958  187.3525 3.408921  0.000000       0.000000 
1 1 1 1  0  5  o 260.9114 3.348017  681.6813       17.44801  668.0549       24.18905  696.4613       25.19193  258.1981 4.687654  263.6248 4.781503  0.000000       0.000000 
1 1 1 1  0  6  o 104.9232 1.448584  109.4073       3.019354  103.0857       4.016054  117.6259       4.579169  101.4640 1.980737  108.3825 2.114299  0.000000       0.000000 
1 1 1 1  0  7  o 212.4256 2.746564  450.9652       11.64132  436.1606       15.92662  467.9484       17.05821  208.6916 3.818681  216.1596 3.948687  0.000000       0.000000 
1 1 1 1  0  8  o 166.2625 2.207044  274.6722       7.289892  258.4825       9.694339  295.7402       11.05882  160.6688 3.019249  171.8562 3.219986  0.000000       0.000000 
1 1 1 1  0  9  o 216.0847 3.471715  468.7750       14.18547  465.5174       24.31868  470.4550       17.46451  215.4343 5.652722  216.7350 4.032116  0.000000       0.000000 
1 1 1 1  0  10 o 498.9562 6.403502  2500.566       63.84176  2472.693       89.22895  2529.800       91.38127  496.1198 8.999295  501.7927 9.112191  0.000000       0.000000 
1 1 1 1  0  11 o 393.0891 5.059325  1553.239       39.74588  1553.136       56.19635  1553.342       56.22198  393.0764 7.153563  393.1017 7.156369  0.000000       0.000000 
1 1 1 1  0  12 o 44.37993 2.917096  21.25380       2.170762  22.33599       2.534846  18.27729       4.203928  47.00603 2.715207  41.75383 5.163860  0.000000       0.000000 
1 1 1 1  0  13 o 47.45947 2.126745  22.92902       1.897966  23.15612       2.347800  22.50068       3.224373  47.90840 2.464115  47.01055 3.467031  0.000000       0.000000 
1 1 1 1  0  14 o 82.74532 1.762051  68.66385       2.874564  68.21403       3.775815  69.28397       4.433397  82.44827 2.293732  83.04237 2.675460  0.000000       0.000000 
1 1 1 1  0  15 o 55.02379 3.566154  30.77258       3.737501  29.45037       4.684397  33.08862       6.199815  53.58050 4.430033  56.46708 5.589688  0.000000       0.000000 
1 1 1 1  0  16 o 16.23273 5.169688  3.787045       2.239901  6.039251       2.872420  0.2926364      3.577920  21.35413 7.451009  11.11133 7.168344  0.000000       0.000000 
1 1 1 1  0  17 o 32.01159 4.399894  10.18206       2.388885  7.527129       2.869997  16.17037       4.310291  24.93346 6.674895  39.08971 5.734287  0.000000       0.000000 
1 1 1 1  0  18 o 26.89524 5.430101  9.338694       3.062253  3.605815       4.159383  16.12388       4.525049  15.50173 8.793252  38.28874 6.373596  0.000000       0.000000 
1 1 1 1  0  19 o 10.80213 5.108479  0.5813520E-01  2.566488  1.194585       2.766400  -6.963323      6.876279  10.76477 6.661328  10.83949 7.746803  0.000000       0.000000 
1 1 1 1  0  20 o 67.97565 2.364452  48.41318       3.028589  50.29372       3.777098  45.02712       5.068323  70.22292 2.698026  65.72839 3.883709  0.000000       0.000000 
1 1 1 1  0  21 o 31.70381 4.351900  10.94414       2.709237  10.94414       2.709237  10.94414       2.709237  31.70381 4.351900  31.70381 4.351900  0.000000       0.000000 
1 1 1 1  0  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 1  1  0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 1  1  1  o 312.6765 2.820046  978.6628       17.63521  980.2771       24.96829  977.0563       24.91171  312.9336 3.989391  312.4193 3.986904  0.5142822      5.640092 
1 1 1 1  1  2  o 50.90921 0.5645644 26.01316       0.5719008 27.03481       0.7800174 24.82553       0.8410008 51.99419 0.7501006 49.82424 0.8439675 2.169952       1.129129 
1 1 1 1  1  3  o 85.65081 0.8122042 73.36019       1.391253  73.83948       1.979271  72.89210       1.955993  85.92730 1.151713  85.37432 1.145540  0.5529785      1.624408 
1 1 1 1  1  4  o 54.37599 0.7184789 29.54822       0.7744153 29.41419       1.027746  29.72429       1.177929  54.23361 0.9475173 54.51837 1.080305  -0.2847633     1.436958 
1 1 1 1  1  5  o 113.0602 1.155996  126.7365       2.560753  133.3183       4.097300  122.5177       3.280341  115.4451 1.774566  110.6754 1.481965  4.769714       2.311992 
1 1 1 1  1  6  o 44.63716 0.8069018 19.92087       0.7202384 19.56526       1.007660  20.29232       1.029844  44.23001 1.139113  45.04431 1.143146  -0.8143044     1.613804 
1 1 1 1  1  7  o 203.6911 1.863715  414.8364       7.588763  407.6143       10.53680  422.6199       10.93874  201.8511 2.610044  205.5311 2.661092  -3.680084      3.727430 
1 1 1 1  1  8  o 190.0229 1.902187  360.1086       7.124202  354.7982       9.282821  367.7188       11.11254  188.3297 2.464514  191.7160 2.898177  -3.386353      3.804373 
1 1 1 1  1  9  f 309.2477 3.624768  962.3235       22.14225  988.4750       29.33570  927.6992       33.75508  314.1947 4.668396  304.3006 5.546337  9.894043       7.249536 
1 1 1 1  1  10 o 120.9653 1.669334  147.1506       3.978783  151.0543       5.236348  141.8179       6.120160  122.8789 2.130694  119.0517 2.570379  3.827179       3.338668 
1 1 1 1  1  11 o 124.5467 1.402877  155.3951       3.461241  156.5158       4.598001  153.9296       5.257985  125.0713 1.838153  124.0222 2.119776  1.049072       2.805754 
1 1 1 1  1  12 o 79.80066 1.451976  65.04924       2.202422  59.38114       3.659442  68.26836       2.757813  77.00521 2.376100  82.59610 1.669457  -5.590889      2.903952 
1 1 1 1  1  13 o 139.2136 1.415034  193.9014       3.937290  198.1417       5.692586  190.0126       5.451569  140.6695 2.023391  137.7576 1.978681  2.911819       2.830069 
1 1 1 1  1  14 o 124.5670 1.459489  155.9868       3.606706  159.9197       4.838925  151.0706       5.410029  126.3561 1.914797  122.7779 2.203176  3.578156       2.918978 
1 1 1 1  1  15 o 197.5826 2.061422  392.0397       8.046482  393.9264       12.39751  390.6665       10.57698  197.9191 3.131963  197.2461 2.681165  0.6729889      4.122843 
1 1 1 1  1  16 f 45.58272 2.069768  20.58178       1.865140  23.01288       2.918123  18.90266       2.425169  47.81084 3.051739  43.35460 2.796900  4.456238       4.139535 
1 1 1 1  1  17 o 23.58953 3.690911  5.889558       1.748199  7.736101       2.495873  4.111092       2.449434  27.47862 4.541481  19.70045 5.819470  7.778175       7.381821 
1 1 1 1  1  18 o 38.56565 3.432734  15.44553       2.293886  15.69975       4.567038  15.35975       2.652779  38.36451 5.952166  38.76679 3.421458  -0.4022865     6.865468 
1 1 1 1  1  19 o 33.30023 2.876806  11.48971       1.906256  13.12609       2.853995  10.17167       2.561386  35.43504 4.027080  31.16541 4.109342  4.269632       5.753613 
1 1 1 1  1  20 o 29.94398 3.268652  10.21084       1.809840  6.723974       2.589056  13.54290       2.530933  24.03031 5.502865  35.85765 3.529140  -11.82734      6.537305 
1 1 1 1  1  21 o 28.79976 4.115456  10.32032       2.277855  10.24783       3.618388  10.36791       2.931668  27.75900 6.604386  29.84051 4.912229  -2.081514      8.230911 
1 1 1 1  1  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 1  2  0  f 168.3863 3.044636  283.5749       10.21914  273.7362       13.94283  294.9948       15.02148  165.2399 4.225086  171.5326 4.384961  0.000000       0.000000 
1 1 1 1  2  1  o 322.5642 3.139260  1040.847       20.02040  1047.766       30.77434  1035.770       26.36140  323.4633 4.757006  321.6650 4.097648  1.798340       6.278521 
1 1 1 1  2  2  o 429.4081 3.871216  1846.330       33.23846  1871.024       47.64573  1822.920       46.39191  432.1994 5.512008  426.6167 5.437190  5.582733       7.742433 
1 1 1 1  2  3  o 145.4334 1.325069  211.4297       3.852617  215.3031       5.544895  207.8147       5.356817  146.7203 1.889614  144.1466 1.858114  2.573715       2.650138 
1 1 1 1  2  4  o 120.4019 1.289916  144.8404       3.103715  148.6353       4.498768  141.3935       4.287481  121.9051 1.845193  118.8988 1.802997  3.006317       2.579832 
1 1 1 1  2  5  o 59.76251 0.7807984 35.65345       0.9236358 36.17875       1.416079  35.26450       1.218509  60.14439 1.177233  59.38064 1.026015  0.7637520      1.561597 
1 1 1 1  2  6  o 119.8071 1.136580  143.4264       2.721581  139.8183       3.765735  147.3718       3.937823  118.2315 1.592526  121.3826 1.622070  -3.151146      2.273159 
1 1 1 1  2  7  o 127.8971 1.219768  163.6044       3.120055  163.0972       4.398903  164.1179       4.426071  127.6976 1.722390  128.0965 1.727631  -0.3989105     2.439537 
1 1 1 1  2  8  o 110.7418 1.592318  122.6675       3.526618  122.2355       4.964859  123.1075       5.010232  110.5451 2.245626  110.9385 2.258111  -0.3934555     3.184636 
1 1 1 1  2  9  o 362.8033 3.550239  1321.172       25.59887  1291.400       38.17658  1345.493       34.50566  359.0474 5.316370  366.5591 4.706697  -7.511719      7.100478 
1 1 1 1  2  10 o 62.09669 1.529198  38.76275       1.813100  39.21199       2.257690  37.94677       3.042756  62.60998 1.802979  61.58341 2.470435  1.026569       3.058395 
1 1 1 1  2  11 o 226.7181 2.570040  514.8248       10.98700  514.1717       13.45365  516.1325       19.03749  226.5859 2.968774  226.8503 4.196046  -0.2644348     5.140080 
1 1 1 1  2  12 o 203.2171 2.457384  412.6019       9.733068  421.3768       15.70566  407.1308       12.40158  204.8981 3.832553  201.5361 3.076764  3.362045       4.914768 
1 1 1 1  2  13 o 216.2419 2.020605  468.8240       8.738318  471.4849       12.43500  466.2282       12.28211  216.8461 2.867242  215.6377 2.847859  1.208344       4.041210 
1 1 1 1  2  14 o 59.46218 1.439909  35.43106       1.711930  34.50364       2.422654  36.35601       2.419419  58.68330 2.064177  60.24106 2.008114  -1.557762      2.879817 
1 1 1 1  2  15 o 23.21238 3.766525  5.557314       1.703518  6.889904       2.623677  4.586086       2.239867  25.57817 5.306500  20.84658 5.346766  4.731596       7.533050 
1 1 1 1  2  16 o 59.76812 1.695564  35.61745       2.012774  37.96904       3.066991  33.83846       2.667600  61.47822 2.494372  58.05802 2.297357  3.420197       3.391127 
1 1 1 1  2  17 o 75.99950 1.453561  57.99407       2.208108  60.79557       3.173563  55.36512       3.074276  77.77979 2.040095  74.21920 2.071079  3.560585       2.907121 
1 1 1 1  2  18 o 38.48281 3.892542  17.37317       2.322946  13.08556       4.703420  18.75642       2.671504  34.04900 7.135846  42.91663 3.112435  -8.867622      7.785085 
1 1 1 1  2  19 o 23.78843 3.837333  6.336491       1.788887  5.760360       2.492491  6.948524       2.568980  22.60731 5.546803  24.96955 5.304101  -2.362244      7.674667 
1 1 1 1  2  20 o 41.10521 2.301537  17.62176       1.889245  19.01360       2.738904  16.35844       2.609391  42.67503 3.209024  39.53539 3.300070  3.139637       4.603075 
1 1 1 1  2  21 o 20.33155 4.919625  5.427046       2.322369  7.333161       3.948490  4.418881       2.871589  22.31064 7.491300  18.35246 6.378972  3.958185       9.839251 
1 1 1 1  2  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 1  3  0  f 487.3516 6.224718  2378.520       60.53617  2303.787       82.89971  2463.897       88.60715  479.1853 8.656377  495.5178 8.947379  0.000000       0.000000 
1 1 1 1  3  1  o 66.59922 0.8766952 41.81475       1.117369  53.24516       1.956611  36.28296       1.361153  72.96539 1.340780  60.23305 1.129905  12.73233       1.753390 
1 1 1 1  3  2  o 183.6446 1.660082  337.3041       6.096673  340.2949       8.697837  334.4153       8.548106  184.4446 2.357846  182.8447 2.337533  1.599915       3.320165 
1 1 1 1  3  3  o 318.0487 3.313387  1011.203       21.05394  985.3434       28.98183  1040.099       30.63657  313.7533 4.618569  322.3441 4.752153  -8.590820      6.626774 
1 1 1 1  3  4  o 104.0485 1.268760  107.9060       2.571965  106.6510       3.275838  109.9230       4.152829  103.2646 1.586139  104.8324 1.980699  -1.567856      2.537519 
1 1 1 1  3  5  o 147.4300 1.467349  217.4131       4.281864  217.7801       6.545609  217.1386       5.661164  147.5337 2.218343  147.3262 1.921302  0.2074890      2.934698 
1 1 1 1  3  6  o 265.0350 2.402792  702.5289       12.72796  687.8074       17.61603  718.6076       18.41034  262.1354 3.360101  267.9346 3.435603  -5.799164      4.805585 
1 1 1 1  3  7  o 31.02404 1.466369  9.189508       0.8525900 8.457437       1.021242  10.87339       1.548846  29.07889 1.755985  32.96919 2.348929  -3.890301      2.932738 
1 1 1 1  3  8  o 313.6407 3.286761  984.8125       20.61673  981.5611       29.03626  988.1183       29.27816  313.1196 4.636610  314.1619 4.659725  -1.042358      6.573521 
1 1 1 1  3  9  o 331.8835 3.267140  1093.837       21.23756  1147.142       33.99355  1059.712       27.19896  338.4187 5.022410  325.3482 4.179976  13.07053       6.534279 
1 1 1 1  3  10 o 90.91620 1.162059  82.68874       2.112508  82.21414       3.015403  83.14618       2.960430  90.65969 1.663034  91.17271 1.623529  -0.5130234     2.324119 
1 1 1 1  3  11 o 181.1044 2.222810  328.3759       7.879825  329.3545       12.50803  327.7319       10.14643  181.2968 3.449602  180.9120 2.804245  0.3847656      4.445621 
1 1 1 1  3  12 o 105.2101 1.467284  110.3271       2.900937  109.4081       3.533972  112.2255       5.079444  104.5607 1.689915  105.8596 2.399141  -1.298973      2.934568 
1 1 1 1  3  13 o 99.34046 1.210252  98.77370       2.404412  99.47068       3.421935  98.09404       3.379172  99.68630 1.716352  98.99462 1.706745  0.6916809      2.420505 
1 1 1 1  3  14 o 91.02730 1.236750  82.90517       2.250472  85.31074       3.244834  80.67558       3.123906  92.29786 1.757806  89.75673 1.740207  2.541130       2.473500 
1 1 1 1  3  15 o 176.4989 1.868879  313.8228       6.556133  302.7831       9.733528  322.9907       8.870056  173.6029 2.803388  179.3949 2.472215  -5.791977      3.737758 
1 1 1 1  3  16 o 38.16111 2.195698  14.63897       1.672316  13.36550       2.313302  16.03303       2.420352  36.41986 3.175881  39.90237 3.032843  -3.482513      4.391395 
1 1 1 1  3  17 o 28.06860 3.060635  8.054021       1.717011  7.686518       2.418410  8.427549       2.438151  27.41111 4.411368  28.72609 4.243792  -1.314987      6.121270 
1 1 1 1  3  18 o 35.11741 2.602650  12.65890       1.826850  12.99801       2.564968  12.30978       2.602553  35.61397 3.601070  34.62085 3.758650  0.9931221      5.205301 
1 1 1 1  3  19 o 25.53491 3.706609  7.237305       1.826430  7.635478       2.670643  6.887443       2.503386  26.19328 5.283189  24.87655 5.200358  1.316730       7.413219 
1 1 1 1  3  20 o 31.37362 2.948097  10.54276       1.847021  11.32871       2.692124  9.843794       2.538781  32.48865 4.143176  30.25859 4.195141  2.230059       5.896195 
1 1 1 1  3  21 o 50.26381 2.750997  28.42904       2.614096  26.15839       4.341163  29.72076       3.274284  47.77764 4.543091  52.74999 3.103587  -4.972351      5.501993 
1 1 1 1  3  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 1  4  0  o 240.3843 3.066583  578.3781       14.72545  568.1256       20.44861  589.4216       21.22283  238.1742 4.295907  242.5945 4.377319  0.000000       0.000000 
1 1 1 1  4  1  o 195.7118 1.675112  383.3689       6.522377  380.9742       9.719745  385.3306       8.797173  195.1523 2.490298  196.2712 2.241075  -1.118973      3.350224 
1 1 1 1  4  2  o 500.4583 4.513277  2508.335       45.15660  2469.978       62.82026  2549.345       64.95542  496.5100 6.326182  504.4066 6.438795  -7.896667      9.026553 
1 1 1 1  4  3  o 350.2288 3.155443  1227.020       22.09314  1249.513       31.80904  1206.056       30.70883  353.3254 4.501380  347.1321 4.423219  6.193268       6.310886 
1 1 1 1  4  4  o 311.6082 3.446258  973.6154       20.28592  975.9462       24.90759  969.0235       34.96141  312.2414 3.988514  310.9750 5.621258  1.266357       6.892517 
1 1 1 1  4  5  o 177.3263 1.749184  314.6627       6.139738  314.6952       9.379559  314.6383       8.121490  177.3254 2.644730  177.3272 2.289973  -0.1754761E-02 3.498368 
1 1 1 1  4  6  f 136.0621 1.273382  185.1768       3.465180  185.2601       4.900721  185.0935       4.900288  136.0927 1.800509  136.0314 1.801160  0.6124878E-01  2.546765 
1 1 1 1  4  7  o 347.9608 3.633410  1211.879       25.27202  1188.527       35.05145  1237.161       36.47085  344.4778 5.087622  351.4438 5.188717  -6.966064      7.266820 
1 1 1 1  4  8  o 78.75591 1.424773  62.07393       2.241939  62.93931       3.114530  61.14333       3.229771  79.32632 1.963113  78.18550 2.065454  1.140823       2.849546 
1 1 1 1  4  9  o 249.8003 2.473698  625.5634       12.26672  615.7882       18.43356  633.3325       16.43369  248.0324 3.715957  251.5682 3.266249  -3.535767      4.947396 
1 1 1 1  4  10 o 102.2624 1.179644  104.5777       2.412326  102.4608       3.380319  106.7746       3.443649  101.2081 1.669985  103.3167 1.666550  -2.108635      2.359288 
1 1 1 1  4  11 o 173.4543 1.791162  299.7079       6.107388  309.1448       9.631675  293.3620       7.898276  175.7100 2.740787  171.1987 2.306757  4.511337       3.582324 
1 1 1 1  4  12 o 135.6326 1.485612  183.5757       3.968882  180.8427       5.163380  187.5222       6.204693  134.4152 1.920684  136.8500 2.266969  -2.434799      2.971224 
1 1 1 1  4  13 o 71.12564 1.298272  50.56040       1.838716  51.54028       2.743063  49.76088       2.477797  71.74694 1.911624  70.50435 1.757194  1.242592       2.596544 
1 1 1 1  4  14 o 91.15495 1.340218  83.43655       2.420664  81.69737       3.661953  84.78627       3.226010  90.29795 2.027705  92.01194 1.753039  -1.713989      2.680435 
1 1 1 1  4  15 o 44.86795 2.176221  20.34955       1.887045  19.83328       3.074778  20.66150       2.390100  44.37524 3.464520  45.36067 2.634551  -0.9854279     4.352442 
1 1 1 1  4  16 o 65.72021 1.829595  42.42787       2.284303  40.39907       2.790392  46.54989       3.977415  63.44025 2.199228  68.00016 2.924563  -4.559906      3.659190 
1 1 1 1  4  17 o 152.1783 1.601515  232.9897       4.874289  231.9943       6.889328  233.9875       6.897249  151.8513 2.268445  152.5052 2.261317  -0.6538239     3.203029 
1 1 1 1  4  18 o 73.26372 1.518207  54.04712       2.222329  51.07751       3.069997  57.31632       3.221144  71.15044 2.157398  75.37699 2.136689  -4.226547      3.036414 
1 1 1 1  4  19 o 20.59686 4.225567  4.731308       1.878103  3.433190       2.543694  6.287082       2.784718  17.79773 6.012769  23.39599 5.938711  -5.598261      8.451135 
1 1 1 1  4  20 o 17.17871 4.410140  2.799471       1.968606  1.462935       2.507131  4.948431       3.179076  14.10835 5.710816  20.24908 6.721897  -6.140734      8.820279 
1 1 1 1  4  21 o 16.81704 4.613935  3.459423       2.450310  0.9641164E-01  4.213469  5.177956       3.011998  14.19531 6.507246  19.43876 6.542883  -5.243447      9.227869 
1 1 1 1  4  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 1  5  0  o 313.7409 4.003366  984.1292       25.06181  1019.796       36.71764  953.0186       34.29205  319.0477 5.758446  308.4342 5.563097  0.000000       0.000000 
1 1 1 1  5  1  o 553.7061 4.736248  3071.778       52.10234  3063.736       69.74215  3081.936       78.37954  552.9571 6.306290  554.4551 7.068159  -1.498047      9.472495 
1 1 1 1  5  2  o 117.2848 1.073382  137.3071       2.514203  132.9223       3.445534  142.3008       3.676982  115.2861 1.494341  119.2835 1.541279  -3.997375      2.146764 
1 1 1 1  5  3  o 394.8801 3.559613  1558.205       28.07087  1510.281       38.45839  1612.848       41.06621  388.4019 4.950850  401.3584 5.115904  -12.95648      7.119226 
1 1 1 1  5  4  f 122.7866 1.231837  150.8445       2.994370  151.1130       3.964325  150.4878       4.569147  122.9159 1.612617  122.6573 1.862566  0.2585678      2.463674 
1 1 1 1  5  5  o 65.23428 0.8986188 42.70543       1.120242  42.07728       1.879689  43.05144       1.395063  64.85920 1.449054  65.60935 1.063159  -0.7501526     1.797238 
1 1 1 1  5  6  o 259.2055 2.350765  672.4300       12.18659  672.0158       17.21213  672.8463       17.25684  259.1257 3.321193  259.2853 3.327770  -0.1596375     4.701530 
1 1 1 1  5  7  o 135.9482 1.396539  184.4913       3.748607  187.1589       5.802047  182.5800       4.911268  136.7875 2.120824  135.1087 1.817524  1.678787       2.793079 
1 1 1 1  5  8  o 348.9382 3.411646  1219.081       23.56660  1219.403       31.18576  1218.652       35.98307  349.0215 4.467599  348.8548 5.157313  0.1666565      6.823292 
1 1 1 1  5  9  o 55.67877 1.312287  30.97940       1.460624  29.86341       2.030330  32.17654       2.102848  54.64042 1.857901  56.71713 1.853804  -2.076714      2.624573 
1 1 1 1  5  10 o 152.3806 1.479200  232.1935       4.506137  236.2212       6.486560  228.4367       6.264518  153.6565 2.110734  151.1048 2.072905  2.551697       2.958401 
1 1 1 1  5  11 o 145.4998 1.434992  211.6934       4.173452  207.2676       5.785259  216.4959       6.026431  143.9163 2.009939  147.0832 2.048647  -3.166885      2.869984 
1 1 1 1  5  12 o 168.4522 1.750656  282.1357       5.784801  274.0601       7.435397  294.5199       9.207746  165.4431 2.247116  171.4612 2.685081  -6.018112      3.501313 
1 1 1 1  5  13 o 76.06278 1.357970  57.90921       2.064928  57.23520       2.871665  58.63085       2.971385  75.60576 1.899105  76.51981 1.941580  -0.9140472     2.715940 
1 1 1 1  5  14 o 53.62172 1.661023  29.09623       1.751877  30.47905       2.311218  27.22882       2.685824  55.14788 2.095473  52.09556 2.577786  3.052319       3.322046 
1 1 1 1  5  15 o 57.09338 1.944866  32.70045       2.176330  32.96168       3.444947  32.52694       2.807532  57.25768 3.008284  56.92909 2.465815  0.3285904      3.889732 
1 1 1 1  5  16 o 61.78805 1.640088  38.21447       2.017888  37.06069       2.712320  39.64471       3.019833  60.75677 2.232114  62.81933 2.403585  -2.062565      3.280176 
1 1 1 1  5  17 f 36.52489 2.474249  13.58092       1.800296  12.30949       2.560955  14.82308       2.531309  34.80131 3.679395  38.24848 3.309032  -3.447166      4.948499 
1 1 1 1  5  18 o 77.85159 1.570822  61.34538       2.423412  59.94493       3.660742  62.43792       3.233356  77.00537 2.376939  78.69781 2.054286  -1.692436      3.141645 
1 1 1 1  5  19 o 47.06702 2.135488  22.52820       1.997723  19.93605       2.660493  25.87901       3.024868  43.99994 3.023292  50.13411 3.016776  -6.134171      4.270976 
1 1 1 1  5  20 o 61.78881 1.947759  39.79905       2.360142  41.73939       3.099891  37.12313       3.640365  63.81281 2.428894  59.76480 3.045576  4.048008       3.895518 
1 1 1 1  5  21 o 33.00648 4.133966  14.10866       2.503566  12.46611       4.124248  15.06712       3.150430  29.73430 7.036039  36.27866 4.341988  -6.544355      8.267933 
1 1 1 1  5  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 1  6  0  o 223.8355 2.857097  501.3823       12.77459  492.0742       17.72835  511.4349       18.42371  221.6769 4.001604  225.9941 4.079116  0.000000       0.000000 
1 1 1 1  6  1  o 251.5528 2.268572  632.7247       11.40842  621.3024       15.85516  644.9872       16.42796  249.2011 3.181198  253.9046 3.235066  -4.703491      4.537143 
1 1 1 1  6  2  o 501.1005 4.879205  2515.202       48.36431  2523.813       74.13654  2508.822       63.81337  501.7697 7.387506  500.4313 6.375838  1.338440       9.758410 
1 1 1 1  6  3  o 174.5954 1.830659  304.9421       6.392481  305.2631       9.050127  304.6225       9.030571  174.6871 2.590383  174.5037 2.587501  0.1833344      3.661318 
1 1 1 1  6  4  o 72.86389 0.8121854 53.33244       1.177494  56.07553       1.612828  50.20145       1.723090  74.87961 1.076948  70.84817 1.216044  4.031441       1.624371 
1 1 1 1  6  5  o 207.5966 2.324296  427.9174       8.988440  441.1687       16.05568  421.8686       10.84764  209.8757 3.825045  205.3176 2.641672  4.558060       4.648592 
1 1 1 1  6  6  o 65.39073 0.8085204 42.75732       1.057316  43.43530       1.505071  42.09671       1.485659  65.90246 1.141893  64.87900 1.144946  1.023460       1.617041 
1 1 1 1  6  7  o 327.6408 3.638348  1072.395       22.38756  1067.152       27.28071  1083.208       39.17675  326.5048 4.177690  328.7769 5.957954  -2.272095      7.276696 
1 1 1 1  6  8  o 337.0029 3.053807  1136.456       20.57817  1122.468       28.73587  1151.179       29.48234  334.8771 4.290510  339.1287 4.346777  -4.251617      6.107614 
1 1 1 1  6  9  o 211.8223 2.124974  445.1582       8.816005  467.5143       14.11620  430.8627       11.28810  216.1317 3.265647  207.5130 2.719855  8.618683       4.249949 
1 1 1 1  6  10 f 138.6220 1.375456  192.1641       3.812179  195.3907       5.474880  189.1275       5.311310  139.7506 1.958803  137.4934 1.931478  2.257202       2.750912 
1 1 1 1  6  11 o 53.74574 1.309350  28.90677       1.406697  27.69742       1.981244  30.13616       1.997595  52.61148 1.882901  54.87998 1.819967  -2.268497      2.618701 
1 1 1 1  6  12 o 112.2358 1.340778  125.8240       2.965540  124.5999       3.867266  127.5712       4.620309  111.5828 1.732914  112.8888 2.046399  -1.306023      2.681555 
1 1 1 1  6  13 o 129.2550 1.448770  167.7384       3.718853  163.6806       5.563872  171.0150       4.999746  127.8257 2.176352  130.6842 1.912911  -2.858536      2.897539 
1 1 1 1  6  14 o 15.48743 4.180206  1.680832       1.816875  1.058523       2.685641  2.206000       2.467142  14.77187 5.938949  16.20299 5.884334  -1.431119      8.360413 
1 1 1 1  6  15 o 145.8263 1.631009  213.3876       4.714629  213.8441       6.267927  212.7928       7.154713  146.0365 2.146013  145.6161 2.456704  0.4204102      3.262019 
1 1 1 1  6  16 o 112.6717 1.466828  127.5098       3.297195  129.3044       4.524810  125.4780       4.814539  113.5327 1.992734  111.8107 2.152986  1.721977       2.933656 
1 1 1 1  6  17 o 90.45280 1.558732  82.68750       2.787512  84.94111       3.703072  79.74076       4.234417  91.92710 2.014135  88.97849 2.379461  2.948608       3.117463 
1 1 1 1  6  18 o 49.61349 1.991309  24.86563       1.958190  24.08572       2.584041  25.91762       3.001125  48.74717 2.650452  50.47983 2.972599  -1.732662      3.982617 
1 1 1 1  6  19 o 49.82505 2.072305  25.58155       2.056908  25.96337       2.801284  25.13485       3.029971  50.29747 2.784717  49.35264 3.069716  0.9448318      4.144611 
1 1 1 1  6  20 f 23.96966 4.583035  7.109549       2.266655  6.053796       3.442889  7.917227       3.011348  22.07979 6.977916  25.85953 5.943528  -3.779741      9.166070 
1 1 1 1  6  21 o 20.69350 4.030699  6.446089       2.248945  -0.1973852     4.026234  9.458879       2.711351  13.56701 6.275548  27.82000 5.060002  -14.25299      8.061398 
1 1 1 1  6  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 1  7  0  o 30.20774 0.7031032 9.374172       0.4002881 9.883308       0.4990078 8.455262       0.6703889 31.40732 0.7955449 29.00817 1.159536  0.000000       0.000000 
1 1 1 1  7  1  o 152.0502 1.377698  231.2313       4.189573  231.0924       5.916505  231.3709       5.933432  152.0045 1.946161  152.0960 1.950555  -0.9149170E-01 2.755396 
1 1 1 1  7  2  o 147.5478 1.735117  216.6715       4.983545  213.1134       6.331165  222.4670       8.080097  145.9680 2.168683  149.1277 2.709121  -3.159668      3.470234 
1 1 1 1  7  3  o 59.18651 0.7687487 34.29983       0.8470950 37.02331       1.530874  33.09794       1.016976  60.84367 1.258039  57.52936 0.8838754 3.314308       1.537497 
1 1 1 1  7  4  o 112.9809 1.292573  128.1861       2.770534  129.2691       3.422191  126.1262       4.719731  113.6826 1.505151  112.2791 2.101786  1.403580       2.585147 
1 1 1 1  7  5  o 321.4807 3.137327  1036.563       20.00026  1026.524       30.24845  1044.361       26.65954  320.0559 4.725494  322.9054 4.128072  -2.849548      6.274653 
1 1 1 1  7  6  o 75.46840 0.8365221 56.56561       1.257796  61.61947       1.881716  52.48381       1.691098  78.49435 1.198632  72.44245 1.167201  6.051895       1.673044 
1 1 1 1  7  7  o 300.5523 2.723602  904.0889       16.37168  903.2906       23.13349  904.8898       23.17266  300.4195 3.850197  300.6851 3.853311  -0.2655945     5.447203 
1 1 1 1  7  8  o 155.9533 1.486032  243.1057       4.632558  248.0296       6.684247  238.5546       6.426220  157.4715 2.122367  154.4351 2.080557  3.036407       2.972063 
1 1 1 1  7  9  o 133.7853 1.342485  178.9402       3.591063  183.0598       5.154358  175.0543       5.005955  135.2807 1.905060  132.2899 1.892040  2.990845       2.684971 
1 1 1 1  7  10 o 103.0391 1.160319  106.2058       2.391116  105.3255       3.378653  107.0892       3.384451  102.6112 1.646337  103.4670 1.635523  -0.8557663     2.320638 
1 1 1 1  7  11 o 202.7583 2.040145  412.7307       8.221900  402.3210       12.24586  421.2747       11.09429  200.4060 3.055264  205.1107 2.704463  -4.704697      4.080290 
1 1 1 1  7  12 o 182.2712 1.730877  332.6601       6.308673  336.4269       9.024132  329.0594       8.822895  183.2786 2.461863  181.2638 2.433717  2.014771       3.461755 
1 1 1 1  7  13 o 38.40644 1.856067  14.74334       1.423420  15.68781       2.084460  13.91809       1.948456  39.55497 2.634890  37.25792 2.614822  2.297054       3.712134 
1 1 1 1  7  14 o 27.97400 2.968562  7.659885       1.627640  9.093861       2.642938  6.783736       2.065881  30.00745 4.403803  25.94055 3.981953  4.066906       5.937124 
1 1 1 1  7  15 o 65.61826 1.440822  43.14331       1.890115  44.91871       2.700868  41.43927       2.646027  66.94227 2.017312  64.29424 2.057749  2.648033       2.881645 
1 1 1 1  7  16 o 110.1179 1.632823  121.4307       3.576955  124.9695       5.374348  118.6166       4.792637  111.5336 2.409296  108.7021 2.204482  2.831436       3.265646 
1 1 1 1  7  17 o 24.94531 3.860368  6.560739       1.796425  6.248706       2.206300  7.174514       3.094355  24.24620 4.718138  25.64441 6.111377  -1.398207      7.720735 
1 1 1 1  7  18 o 44.38441 2.230950  20.12706       1.963065  20.42227       2.621248  19.75003       2.962322  44.81579 2.924469  43.95304 3.369871  0.8627434      4.461900 
1 1 1 1  7  19 o 13.30591 3.881976  0.5397797      1.767953  -1.075879      2.484122  2.198123       2.516723  11.14126 5.069209  15.47056 5.880652  -4.329299      7.763952 
1 1 1 1  7  20 o 60.82639 2.120086  38.62669       2.563383  34.70465       3.682356  42.31420       3.570570  57.66309 3.192993  63.98970 2.789956  -6.326614      4.240172 
1 1 1 1  7  21 f 34.07330 5.314461  14.27508       3.621624  14.27508       3.621624  ?              ?         34.07330 5.314461  ?        ?         ?              ?        
1 1 1 1  8  0  o 465.0295 5.935840  2165.457       55.11359  2225.736       80.08759  2111.229       75.96081  471.1596 8.505176  458.8994 8.282436  0.000000       0.000000 
1 1 1 1  8  1  o 446.4589 4.026248  1996.276       35.95076  2002.586       50.97433  1990.032       50.71079  447.1601 5.699786  445.7577 5.688157  1.402435       8.052496 
1 1 1 1  8  2  o 86.27929 0.9586062 75.12007       1.513832  72.77571       2.748562  76.14090       1.813721  85.30247 1.611068  87.25611 1.039309  -1.953644      1.917212 
1 1 1 1  8  3  o 92.30634 1.239720  85.21243       2.288460  84.19513       3.209220  86.26492       3.264222  91.74596 1.748971  92.86671 1.757477  -1.120743      2.479440 
1 1 1 1  8  4  o 93.21037 1.094648  87.49385       1.947171  88.91780       2.426157  84.91653       3.264043  94.28724 1.286577  92.13350 1.771366  2.153740       2.189297 
1 1 1 1  8  5  o 156.6246 1.557437  245.0396       4.818830  247.7604       7.438348  243.0719       6.325752  157.3680 2.363362  155.8812 2.029029  1.486725       3.114874 
1 1 1 1  8  6  o 356.7138 3.723599  1274.546       26.56322  1284.280       37.84544  1265.095       37.29279  358.0538 5.284882  355.3739 5.246979  2.679871       7.447198 
1 1 1 1  8  7  o 257.9456 2.709854  665.6553       13.97570  675.5370       20.06283  656.3400       19.47932  259.8031 3.861161  256.0882 3.803246  3.714905       5.419709 
1 1 1 1  8  8  o 316.9576 2.876974  1005.085       18.23122  1020.779       26.20132  990.3540       25.38380  319.3530 4.102251  314.5623 4.034781  4.790741       5.753949 
1 1 1 1  8  9  o 158.8030 1.519038  252.0685       4.821654  257.9046       6.966807  246.7032       6.679935  160.5653 2.169463  157.0408 2.126815  3.524460       3.038077 
1 1 1 1  8  10 f 102.8162 1.346349  105.7668       2.768366  105.2129       3.930129  106.3123       3.900165  102.5487 1.916225  103.0837 1.891746  -0.5350037     2.692698 
1 1 1 1  8  11 o 80.87688 1.259977  65.44028       2.037370  65.84795       2.923491  65.05534       2.840841  81.12115 1.801929  80.63259 1.761596  0.4885635      2.519954 
1 1 1 1  8  12 o 34.79950 1.788635  12.12359       1.239547  10.65973       1.722066  13.69752       1.785629  32.61824 2.639729  36.98075 2.414268  -4.362514      3.577270 
1 1 1 1  8  13 o 128.9142 1.447626  166.5772       3.699582  165.5963       5.607907  167.3331       4.922788  128.5636 2.180986  129.2648 1.904148  -0.7012787     2.895252 
1 1 1 1  8  14 o 86.30467 1.249853  74.55324       2.156648  72.54726       3.004426  76.68560       3.097630  85.10799 1.765067  87.50136 1.770047  -2.393372      2.499706 
1 1 1 1  8  15 o 224.5306 2.288273  508.1068       10.20091  514.4183       13.67610  500.1917       15.31519  226.1934 3.023098  222.8678 3.435935  3.325577       4.576546 
1 1 1 1  8  16 o 88.09755 1.452921  78.15163       2.549794  81.80433       3.507548  74.05820       3.713134  90.30446 1.942068  85.89063 2.161548  4.413826       2.905842 
1 1 1 1  8  17 o 82.83238 1.875048  69.66874       2.792795  68.65890       5.238833  70.06966       3.300960  82.21160 3.186188  83.45316 1.977732  -1.241554      3.750096 
1 1 1 1  8  18 o 14.28560 3.995586  1.278079       1.715457  0.5130493      2.398838  2.078796       2.454153  13.02365 5.461062  15.54756 5.834005  -2.523916      7.991171 
1 1 1 1  8  19 o 37.03362 2.730252  14.16955       1.989323  13.08229       2.555686  15.84109       3.168826  35.37695 3.612078  38.69029 4.095118  -3.313343      5.460503 
1 1 1 1  8  20 o 39.13673 2.762878  16.34636       2.155159  14.67675       3.008112  18.10721       3.089217  36.98036 4.067175  41.29311 3.740596  -4.312748      5.525756 
1 1 1 1  8  21 o 13.06398 5.497529  0.000000       0.000000  ?              ?         1.361412       2.445397  ?        ?         13.06398 5.497529  ?              ?        
1 1 1 1  9  0  o 104.8029 1.362826  109.8953       2.853170  107.9115       3.965003  112.0256       4.108822  103.8226 1.910954  105.7832 1.943561  0.000000       0.000000 
1 1 1 1  9  1  o 96.55846 1.087029  93.97099       2.004648  95.75095       2.501865  90.77873       3.350495  97.84771 1.278448  95.26920 1.758435  2.578506       2.174057 
1 1 1 1  9  2  o 137.6162 1.355964  189.6488       3.701937  191.1581       4.942209  187.7195       5.587668  138.2432 1.787506  136.9892 2.039456  1.254028       2.711929 
1 1 1 1  9  3  o 181.2632 1.648159  328.7526       5.974962  328.1039       8.429945  329.4074       8.469939  181.0836 2.327639  181.4427 2.334054  -0.3590546     3.296317 
1 1 1 1  9  4  o 136.2603 1.260633  185.6747       3.434703  188.2170       4.921314  183.2604       4.795921  137.1691 1.793885  135.3515 1.771654  1.817612       2.521266 
1 1 1 1  9  5  f 182.3106 1.924460  332.4781       7.015736  328.9386       9.811019  336.1821       10.03631  181.3184 2.705467  183.3027 2.737633  -1.984360      3.848921 
1 1 1 1  9  6  o 445.6589 4.027340  1989.373       35.88787  1961.616       50.09497  2018.638       51.43791  442.4717 5.660810  448.8460 5.730017  -6.374298      8.054680 
1 1 1 1  9  7  o 384.8668 3.756359  1483.318       28.61708  1484.280       43.71966  1482.596       37.85271  384.9350 5.678837  384.7985 4.918511  0.1365051      7.512719 
1 1 1 1  9  8  o 514.4073 4.646845  2652.984       47.80666  2662.608       67.84144  2643.492       67.37859  515.3317 6.582307  513.4828 6.560938  1.848877       9.293691 
1 1 1 1  9  9  o 282.5260 2.574552  799.0355       14.54675  804.0818       20.70357  794.1151       20.44333  283.4060 3.652635  281.6460 3.629259  1.759949       5.149103 
1 1 1 1  9  10 o 89.71848 1.197233  80.28244       2.124750  82.15572       3.272197  78.91680       2.793875  90.61802 1.805489  88.81894 1.572792  1.799080       2.394466 
1 1 1 1  9  11 o 137.7951 1.371816  190.0249       3.780487  190.2010       5.367262  189.8515       5.325812  137.8581 1.946662  137.7321 1.933396  0.1259918      2.743632 
1 1 1 1  9  12 f 36.73688 1.686203  13.49656       1.237588  12.66830       1.714680  14.39723       1.788054  35.56163 2.410856  37.91213 2.358155  -2.350502      3.372406 
1 1 1 1  9  13 o 180.0823 1.860464  325.0469       6.628981  326.2172       10.15215  324.1771       8.752404  180.3287 2.814902  179.8359 2.433442  0.4928131      3.720929 
1 1 1 1  9  14 o 162.7897 1.604537  265.6708       5.224013  264.6814       7.373869  266.6676       7.401950  162.4854 2.269087  163.0939 2.269229  -0.6084900     3.209074 
1 1 1 1  9  15 o 88.32065 1.316069  78.03596       2.322505  73.77053       3.212860  82.70433       3.361195  85.79615 1.872380  90.84515 1.849959  -5.048996      2.632139 
1 1 1 1  9  16 o 83.90022 1.443541  70.83231       2.410134  72.41855       3.270669  68.94749       3.565240  84.94883 1.925082  82.85160 2.151582  2.097229       2.887083 
1 1 1 1  9  17 o 28.85153 3.176545  8.877569       1.739959  6.646695       2.461609  11.10506       2.459740  24.78699 5.138211  32.91608 3.736381  -8.129087      6.353090 
1 1 1 1  9  18 o 29.94903 3.105472  9.569621       1.760270  6.998465       2.459393  12.27019       2.520529  25.37413 5.024972  34.52393 3.650409  -9.149796      6.210945 
1 1 1 1  9  19 o 47.40720 3.210700  26.98952       2.453454  30.03936       2.862990  18.55771       4.760380  54.13972 2.644075  40.67468 5.851773  13.46504       6.421400 
1 1 1 1  9  20 o 10.93279 3.685879  -3.003615      2.224041  -4.811811      3.600996  -1.888518      2.827849  10.83158 5.261465  11.03401 5.163313  -0.2024298     7.371758 
1 1 1 1  9  21 o 13.48765 3.891195  1.742057       1.691076  2.423493       2.289877  0.9245684      2.508075  14.44556 5.577307  12.52974 5.427636  1.915820       7.782390 
1 1 1 1  10 0  o 127.7772 2.018624  164.4834       4.898090  160.5802       8.287610  166.5787       6.072052  126.5671 3.278873  128.9872 2.355495  0.000000       0.000000 
1 1 1 1  10 1  o 185.7882 1.809701  346.3611       6.702801  361.9954       9.255098  329.1151       9.720394  190.2151 2.432799  181.3613 2.679843  8.853790       3.619402 
1 1 1 1  10 2  o 27.23496 0.8485397 6.857014       0.4399481 9.350788       0.7837449 5.709690       0.5316049 30.57648 1.281614  23.89344 1.112450  6.683044       1.697079 
1 1 1 1  10 3  o 199.8172 2.211233  402.7726       8.433293  410.2330       10.51651  389.3321       14.11559  202.4639 2.597132  197.1705 3.579540  5.293472       4.422466 
1 1 1 1  10 4  o 230.4432 2.562015  529.9991       11.08454  526.8982       13.49985  536.4155       19.41920  229.4565 2.941700  231.4298 4.195483  -1.973282      5.124029 
1 1 1 1  10 5  o 111.2529 1.066017  123.7237       2.371087  121.4128       3.299393  126.1918       3.409779  110.1793 1.497283  112.3266 1.517797  -2.147232      2.132033 
1 1 1 1  10 6  o 341.8675 3.337413  1171.537       22.62127  1160.405       34.23938  1180.160       30.13487  340.3944 5.029367  343.3405 4.388482  -2.946045      6.674827 
1 1 1 1  10 7  o 130.8462 1.257894  171.1412       3.290296  174.1590       4.740198  168.3352       4.570787  131.9585 1.796094  129.7338 1.761602  2.224701       2.515789 
1 1 1 1  10 8  o 140.1446 1.362987  196.4573       3.820302  196.6022       5.405130  196.3127       5.400317  140.1962 1.927702  140.0929 1.927406  0.1032867      2.725973 
1 1 1 1  10 9  o 198.0024 1.837800  392.2413       7.276719  396.4686       10.39849  388.1847       10.18645  199.0470 2.612070  196.9579 2.585947  2.089096       3.675600 
1 1 1 1  10 10 o 72.65797 1.065549  52.80028       1.547701  55.06298       2.206160  50.60750       2.171803  74.19080 1.486815  71.12516 1.526748  3.065636       2.131098 
1 1 1 1  10 11 o 33.04103 1.780849  10.95209       1.173703  11.88020       1.660875  10.02622       1.658859  34.44378 2.410994  31.63828 2.621602  2.805508       3.561697 
1 1 1 1  10 12 o 55.56765 1.259456  30.84404       1.398155  32.34516       2.036031  29.50445       1.923357  56.84411 1.790891  54.29119 1.771334  2.552921       2.518911 
1 1 1 1  10 13 o 137.2441 1.401407  188.5003       3.844477  184.0876       5.327604  193.2947       5.553235  135.5715 1.964869  138.9166 1.998765  -3.345123      2.802815 
1 1 1 1  10 14 o 44.07381 1.764229  19.68272       1.532793  18.12772       2.319283  20.88862       2.042411  42.49937 2.728610  45.64825 2.237119  -3.148880      3.528457 
1 1 1 1  10 15 o 61.23455 1.482388  37.61922       1.813889  39.50147       2.569003  35.74799       2.561466  62.76672 2.046469  59.70238 2.145195  3.064339       2.964776 
1 1 1 1  10 16 o 21.86782 3.745157  5.251366       1.641022  6.363166       2.199943  3.856717       2.463942  24.54670 4.649993  19.18893 5.872168  5.357773       7.490313 
1 1 1 1  10 17 o 83.04453 1.413604  69.46770       2.347300  67.49127       3.285765  71.52763       3.354468  81.83602 2.007529  84.25304 1.990710  -2.417023      2.827208 
1 1 1 1  10 18 o 69.89855 1.834398  49.80837       2.473685  48.82880       4.050501  50.39102       3.123917  69.20405 2.926491  70.59306 2.212624  -1.389008      3.668795 
1 1 1 1  10 19 o 35.50175 2.777829  13.21642       1.955883  12.50047       2.578283  14.18693       3.001856  34.46920 3.739981  36.53430 4.108271  -2.065098      5.555659 
1 1 1 1  10 20 o 39.70622 4.393857  19.71255       3.185037  14.57431       4.887316  23.50581       4.199229  33.30082 7.516057  46.11163 4.553329  -12.81081      8.787715 
1 1 1 1  10 21 o 10.21176 3.315146  -0.7639058     1.579350  0.5810171      2.242335  -2.087929      2.224844  11.48795 5.053617  8.935576 4.292055  2.552375       6.630293 
1 1 1 1  11 0  o 48.86953 1.052546  23.81964       1.023245  25.56807       1.524959  22.38772       1.380043  50.49395 1.513035  47.24512 1.463605  0.000000       0.000000 
1 1 1 1  11 1  o 138.0857 1.783882  0.000000       0.000000  ?              ?         190.7434       4.926572  ?        ?         138.0857 1.783882  ?              ?        
1 1 1 1  11 2  o 71.08102 0.9951788 50.20443       1.408728  47.11641       1.888671  54.07677       2.114962  68.63390 1.375902  73.52815 1.438199  -4.894249      1.990358 
1 1 1 1  11 3  o 31.55585 0.8899409 9.833735       0.5561823 8.100387       0.7454714 12.00994       0.8352904 28.45880 1.309738  34.65290 1.205224  -6.194103      1.779882 
1 1 1 1  11 4  o 76.22266 1.113674  58.09653       1.696733  58.47445       2.445660  57.74583       2.355938  76.46138 1.599278  75.98395 1.550287  0.4774323      2.227348 
1 1 1 1  11 5  o 207.6902 2.188311  431.4299       9.086955  438.4055       13.05029  424.8650       12.66037  209.3182 3.117333  206.0622 3.071978  3.256027       4.376621 
1 1 1 1  11 6  o 128.4899 1.318884  164.6096       3.344540  162.0133       4.371688  168.2740       5.193576  127.2739 1.717434  129.7058 2.002059  -2.431961      2.637768 
1 1 1 1  11 7  o 265.4492 2.412956  704.8557       12.80752  696.2454       17.88779  713.9127       18.34604  263.7873 3.390571  267.1111 3.434159  -3.323822      4.825912 
1 1 1 1  11 8  o 111.2368 1.240689  124.0947       2.746894  127.5184       3.736609  120.0689       4.051908  112.9121 1.654655  109.5614 1.849149  3.350655       2.481377 
1 1 1 1  11 9  o 202.9338 1.879378  412.1263       7.627360  409.1882       10.71770  415.1412       10.85708  202.2015 2.650251  203.6661 2.665412  -1.464569      3.758757 
1 1 1 1  11 10 o 101.4904 1.138047  103.0253       2.309736  104.8271       3.296967  101.2887       3.236784  102.3616 1.610451  100.6192 1.608432  1.742393       2.276094 
1 1 1 1  11 11 o 129.4031 1.301982  167.4701       3.367872  171.3454       4.858906  163.8867       4.672351  130.8419 1.856785  127.9643 1.825646  2.877594       2.603965 
1 1 1 1  11 12 o 136.2616 1.378836  185.8786       3.757074  184.5950       5.260257  187.2154       5.367992  135.7825 1.937015  136.7406 1.962837  -0.9580841     2.757672 
1 1 1 1  11 13 o 68.42561 1.543547  46.85688       2.109822  43.72312       2.931488  50.22447       3.038886  66.05283 2.219048  70.79841 2.146154  -4.745583      3.087095 
1 1 1 1  11 14 o 59.36885 1.446360  35.37445       1.705836  35.77245       2.290805  34.87908       2.555710  59.75218 1.916921  58.98552 2.166388  0.7666588      2.892719 
1 1 1 1  11 15 o 87.67229 1.316753  77.00845       2.308290  75.84022       3.221243  78.24149       3.309371  86.99020 1.851497  88.35437 1.872783  -1.364166      2.633507 
1 1 1 1  11 16 o 30.37817 2.665395  9.435575       1.609905  9.947552       2.201901  8.847545       2.359791  31.30172 3.517221  29.45462 4.005807  1.847094       5.330791 
1 1 1 1  11 17 o 28.60335 3.268204  8.667306       1.808547  9.952524       2.551878  7.370350       2.563505  31.06739 4.107005  26.13931 5.084991  4.928078       6.536407 
1 1 1 1  11 18 o 40.59801 2.173989  16.95304       1.752352  18.60608       2.427428  15.15408       2.532297  42.74206 2.839625  38.45396 3.292635  4.288097       4.347979 
1 1 1 1  11 19 o 45.95703 3.202924  25.24569       2.495412  28.85736       3.004156  17.20741       4.481781  52.88632 2.840201  39.02774 5.741790  13.85858       6.405849 
1 1 1 1  11 20 o 23.72164 4.126865  6.867933       2.571006  12.83880       3.516117  0.7546526E-02  3.768938  33.34229 5.272759  14.10098 6.349966  19.24131       8.253730 
1 1 1 1  11 21 o 17.31470 4.034331  4.288685       1.621812  4.485665       2.259041  4.079177       2.329772  17.77125 5.656007  16.85814 5.754381  0.9131107      8.068663 
1 1 1 1  12 0  o 44.35041 0.7477075 19.70325       0.6623510 19.80675       0.9424353 19.60225       0.9310795 44.46541 1.061082  44.23542 1.053742  0.000000       0.000000 
1 1 1 1  12 1  o 58.99942 0.6083387 34.80780       0.7177579 35.09889       1.023972  34.52662       1.006383  59.24187 0.8642297 58.75697 0.8563942 0.4848976      1.216677 
1 1 1 1  12 2  o 140.5899 1.288012  197.2635       3.615043  190.6121       4.936279  204.9570       5.308922  138.0408 1.787979  143.1391 1.854462  -5.098343      2.576024 
1 1 1 1  12 3  o 50.42818 0.8604738 25.41675       0.8675257 26.03363       1.247661  24.83934       1.207078  51.02016 1.222714  49.83620 1.211045  1.183952       1.720948 
1 1 1 1  12 4  o 321.6876 3.140323  1036.180       19.99546  1036.097       30.54968  1036.242       26.44755  321.6464 4.748954  321.7287 4.110226  -0.8224487E-01 6.280647 
1 1 1 1  12 5  o 106.3550 1.116985  112.7642       2.344110  110.9482       3.062174  115.3346       3.643148  105.3253 1.453674  107.3848 1.696306  -2.059441      2.233970 
1 1 1 1  12 6  o 360.5167 3.519064  1302.484       25.14674  1293.319       38.13193  1309.539       33.45166  359.3613 5.305514  361.6720 4.624584  -2.310669      7.038129 
1 1 1 1  12 7  o 87.99652 1.001899  77.44042       1.763236  77.10785       2.483878  77.77827       2.503422  87.80609 1.414411  88.18695 1.419384  -0.3808594     2.003798 
1 1 1 1  12 8  o 116.6080 1.393386  135.8455       3.247440  131.2936       4.494210  140.8188       4.697690  114.5666 1.961396  118.6493 1.979653  -4.082703      2.786772 
1 1 1 1  12 9  o 91.66870 1.255569  83.99689       2.300797  80.50600       3.206803  87.70028       3.302963  89.70721 1.787372  93.63020 1.763834  -3.922997      2.511137 
1 1 1 1  12 10 o 158.0991 1.741935  250.1242       5.506530  254.9008       7.898643  245.6075       7.680745  159.5662 2.475037  156.6320 2.451844  2.934128       3.483869 
1 1 1 1  12 11 o 131.4904 1.321723  172.9013       3.473717  177.0069       5.021014  169.1323       4.810877  132.9851 1.887810  129.9957 1.850399  2.989471       2.643445 
1 1 1 1  12 12 o 159.4873 1.549008  254.7629       4.940331  252.7247       6.922339  256.8786       7.052856  158.8387 2.179047  160.1359 2.202147  -1.297195      3.098015 
1 1 1 1  12 13 o 34.62884 1.796648  11.87869       1.224028  11.24747       1.576490  12.83679       1.942259  33.49263 2.353488  35.76505 2.715304  -2.272423      3.593297 
1 1 1 1  12 14 o 38.09094 1.925112  14.58510       1.465183  13.93291       2.080443  15.22690       2.063819  37.24100 2.793216  38.94089 2.649938  -1.699890      3.850224 
1 1 1 1  12 15 o 70.13445 1.396463  49.33767       1.958305  48.29432       2.778337  50.36779       2.760672  69.39472 2.001836  70.87418 1.947586  -1.479462      2.792927 
1 1 1 1  12 16 o 14.35601 4.732297  -1.918739      2.104712  -2.138214      2.250025  -0.3823395     5.953151  9.803921 4.591141  18.90809 8.276470  -9.104172      9.464594 
1 1 1 1  12 17 o 51.58848 1.861010  26.88524       1.916291  26.04804       2.613509  27.85868       2.818135  50.73528 2.575633  52.44168 2.686922  -1.706409      3.722021 
1 1 1 1  12 18 o 71.38258 1.507924  51.55507       2.150712  52.96408       3.004659  50.07465       3.079866  72.40413 2.074922  70.36105 2.188616  2.043083       3.015849 
1 1 1 1  12 19 o 34.90334 4.431014  14.65890       2.858784  15.73399       3.605664  12.83908       4.691108  37.93724 4.752144  31.86944 7.480150  6.067797       8.862027 
1 1 1 1  12 20 o 41.28122 3.178215  19.09161       2.619723  18.92423       3.600567  19.27990       3.818746  41.21249 4.368297  41.34995 4.617595  -0.1374626     6.356430 
1 1 1 1  12 21 o 14.89853 4.384032  2.282482       1.985067  4.580941       3.696396  1.350959       2.353189  17.19909 6.945626  12.59796 5.351377  4.601126       8.768064 
1 1 1 1  13 0  o 64.93588 1.126543  42.54911       1.386624  43.22688       1.717486  41.28024       2.349957  65.70554 1.308113  64.16621 1.834459  0.000000       0.000000 
1 1 1 1  13 1  o 124.4383 1.232777  155.2841       3.048965  158.6936       4.114800  151.1330       4.540308  125.9589 1.633389  122.9178 1.846889  3.041168       2.465554 
1 1 1 1  13 2  o 188.5325 1.623118  355.7122       6.086064  356.7492       8.192190  354.4348       9.091943  188.8435 2.169043  188.2216 2.415223  0.6218262      3.246236 
1 1 1 1  13 3  o 321.3000 3.133536  1034.099       19.93866  1036.501       26.42947  1030.927       30.37561  321.7633 4.106974  320.8367 4.733811  0.9266357      6.267073 
1 1 1 1  13 4  o 158.1491 1.569309  250.7107       4.929887  245.4965       7.375502  254.9217       6.628066  156.6567 2.354033  159.6416 2.075921  -2.984894      3.138618 
1 1 1 1  13 5  o 81.12903 0.8610212 65.81136       1.396883  66.59660       1.995844  65.05737       1.955748  81.60328 1.222894  80.65479 1.212419  0.9484940      1.722042 
1 1 1 1  13 6  o 164.3827 1.526665  269.9124       5.013947  278.0103       7.294231  262.6589       6.903477  166.7163 2.187618  162.0490 2.130058  4.667297       3.053329 
1 1 1 1  13 7  o 230.0092 2.269504  530.2665       10.36237  522.3761       15.57613  536.5316       13.87941  228.4610 3.408925  231.5575 2.996968  -3.096481      4.539008 
1 1 1 1  13 8  o 62.97741 1.323771  39.26712       1.656064  36.36309       2.191959  43.12935       2.527848  60.29284 1.817761  65.66197 1.924895  -5.369133      2.647542 
1 1 1 1  13 9  o 86.42712 1.122967  74.61132       1.919086  75.46610       2.952125  73.98574       2.525530  86.85286 1.699498  86.00139 1.468308  0.8514709      2.245934 
1 1 1 1  13 10 o 13.39666 2.766817  1.340768       0.9713125 -0.5496369     1.337467  3.450496       1.412924  8.604270 3.831370  18.18905 3.992707  -9.584777      5.533635 
1 1 1 1  13 11 o 157.1653 1.514384  247.3132       4.760163  247.7509       6.738328  246.8772       6.725466  157.3040 2.141816  157.0264 2.141507  0.2776031      3.028767 
1 1 1 1  13 12 o 194.3554 1.827612  378.7190       7.104126  378.8424       10.04945  378.5957       10.04405  194.3870 2.584908  194.3238 2.584360  0.6318665E-01  3.655225 
1 1 1 1  13 13 o 50.28379 1.412247  25.34221       1.415805  25.41247       1.928853  25.26013       2.084721  50.36351 1.914932  50.20407 2.076247  0.1594391      2.824494 
1 1 1 1  13 14 o 203.6688 1.934080  416.5554       7.876920  421.1323       11.26423  412.1756       11.01911  204.7584 2.750616  202.5793 2.719702  2.179047       3.868161 
1 1 1 1  13 15 o 123.6333 1.413501  153.3311       3.494738  152.8122       4.902739  153.8672       4.982847  123.4232 1.986150  123.8435 2.011752  -0.4202728     2.827002 
1 1 1 1  13 16 o 67.30742 1.894156  45.69434       2.547539  45.52279       3.677352  45.85266       3.532540  67.17342 2.737208  67.44142 2.618969  -0.2679977     3.788311 
1 1 1 1  13 17 f 37.47303 2.282264  14.38447       1.702185  13.10345       2.445807  15.58779       2.370466  35.80412 3.415539  39.14195 3.028037  -3.337833      4.564528 
1 1 1 1  13 18 o 80.91256 1.486571  66.24908       2.405453  66.45458       3.425810  66.04925       3.378335  81.03104 2.113888  80.79408 2.090707  0.2369537      2.973142 
1 1 1 1  13 19 o 56.44682 2.881295  34.64312       3.090521  36.08446       3.877686  32.13330       5.116946  58.72247 3.301706  54.17117 4.722942  4.551304       5.762590 
1 1 1 1  13 20 o 24.81375 4.330924  7.847443       2.210185  5.308903       3.044459  10.67616       3.213753  20.04980 6.578046  29.57770 5.635326  -9.527899      8.661847 
1 1 1 1  13 21 o 25.48926 3.539203  8.196310       1.757598  5.422344       2.442014  11.17764       2.531645  19.87788 5.791220  31.10064 4.070085  -11.22276      7.078405 
1 1 1 1  14 0  o 146.6193 1.895839  215.2432       5.555163  215.7800       7.869011  214.7099       7.843425  146.8017 2.682149  146.4370 2.680093  0.000000       0.000000 
1 1 1 1  14 1  o 227.9700 2.228342  519.1132       10.02970  514.1663       13.14202  526.0134       15.52133  226.6842 2.898752  229.2558 3.385155  -2.571609      4.456685 
1 1 1 1  14 2  o 268.2124 2.618056  719.9419       13.89505  719.3805       18.35948  720.6946       21.25896  268.1078 3.423898  268.3170 3.961539  -0.2092285     5.236112 
1 1 1 1  14 3  o 159.6658 1.885912  255.8492       5.931249  250.2828       9.171812  259.8503       7.776041  158.1620 2.899499  161.1696 2.412378  -3.007584      3.771825 
1 1 1 1  14 4  o 256.0041 2.319086  655.7893       11.87386  654.4690       16.76357  657.1187       16.82093  255.7456 3.277391  256.2626 3.281972  -0.5169525     4.638172 
1 1 1 1  14 5  o 181.0871 1.790883  328.6692       6.441051  333.6703       8.651360  322.4494       9.647958  182.6395 2.368425  179.5347 2.686934  3.104828       3.581766 
1 1 1 1  14 6  o 86.49544 0.9568908 74.82324       1.655302  74.35352       2.342344  75.29185       2.339559  86.22422 1.358287  86.76665 1.348190  -0.5424271     1.913782 
1 1 1 1  14 7  o 129.6479 1.360566  168.2766       3.497185  167.0367       5.297352  169.2344       4.656017  129.2218 2.049714  130.0741 1.789756  -0.8522949     2.721131 
1 1 1 1  14 8  o 243.9297 2.721124  600.1819       12.66448  610.2562       15.77941  581.9449       21.23047  246.8901 3.195634  240.9693 4.405224  5.920837       5.442249 
1 1 1 1  14 9  o 107.3242 1.215031  115.3526       2.585682  114.3929       3.913441  116.0962       3.444664  106.9240 1.830011  107.7244 1.598832  -0.8004303     2.430062 
1 1 1 1  14 10 o 53.55428 1.110399  28.69438       1.189195  28.51808       1.667107  28.87703       1.696838  53.38699 1.561342  53.72157 1.579289  -0.3345757     2.220798 
1 1 1 1  14 11 o 159.7797 1.537011  255.4807       4.909080  261.1513       7.083250  250.2394       6.809796  161.4825 2.193195  158.0769 2.153950  3.405548       3.074021 
1 1 1 1  14 12 o 120.7896 1.277582  146.0347       3.085413  143.9278       4.299359  148.2720       4.430461  119.8928 1.793001  121.6863 1.820443  -1.793495      2.555164 
1 1 1 1  14 13 o 89.22986 1.259887  79.92017       2.239917  77.50307       3.285197  82.02000       3.062008  87.95938 1.867451  90.50034 1.691711  -2.540962      2.519773 
1 1 1 1  14 14 o 98.42984 1.235461  97.05344       2.431970  98.61289       3.452334  95.51727       3.426462  99.21542 1.739817  97.64426 1.754564  1.571167       2.470923 
1 1 1 1  14 15 o 12.86149 3.589111  0.6835129      1.434028  1.908811       2.030661  -0.5354358     2.025392  14.84744 5.343754  10.87554 4.792823  3.971905       7.178222 
1 1 1 1  14 16 o 15.87320 4.116448  2.073594       1.710626  1.468675       2.254633  2.894193       2.625988  14.32984 5.533891  17.41656 6.095625  -3.086721      8.232897 
1 1 1 1  14 17 o 20.71358 3.796584  4.673944       1.585802  5.106439       2.322843  4.296406       2.170251  21.58777 5.390564  19.83940 5.347712  1.748377       7.593168 
1 1 1 1  14 18 o 103.3098 1.444916  108.1056       2.983569  109.7422       4.309577  106.5992       4.134665  104.0416 2.071084  102.5780 2.015376  1.463562       2.889832 
1 1 1 1  14 19 o 14.53290 6.288679  0.7042167      3.360193  0.7042167      3.360193  ?              ?         14.53290 6.288679  ?        ?         ?              ?        
1 1 1 1  14 20 o 16.67460 4.585014  3.382528       2.252572  1.459566       4.081121  4.225017       2.701322  15.28243 6.760247  18.06677 6.195844  -2.784341      9.170028 
1 1 1 1  14 21 o 17.61368 4.257099  4.512378       1.807717  4.744128       2.548708  4.277774       2.564359  18.06014 6.018682  17.16721 6.022210  0.8929253      8.514197 
1 1 1 1  15 0  o 260.3120 4.707613  678.7705       24.49107  678.7705       24.49107  678.7705       24.49107  260.3120 4.707613  260.3120 4.707613  0.000000       0.000000 
1 1 1 1  15 1  o 451.3748 4.072345  2041.607       36.76216  2051.397       52.21410  2031.982       51.76786  452.4460 5.770202  450.3036 5.748107  2.142456       8.144690 
1 1 1 1  15 2  o 222.6129 2.176925  496.4886       9.616529  501.0807       12.85461  490.6523       14.49175  223.7917 2.872004  221.4341 3.272249  2.357697       4.353851 
1 1 1 1  15 3  o 112.9471 1.153320  127.8501       2.583955  125.4899       3.893293  129.7082       3.454465  112.0123 1.737886  113.8818 1.516689  -1.869469      2.306641 
1 1 1 1  15 4  o 301.6868 2.944716  913.5176       17.71634  957.7364       24.54818  865.4513       25.59390  309.3401 3.967830  294.0334 4.352210  15.30670       5.889432 
1 1 1 1  15 5  o 63.26333 1.259168  39.97231       1.591891  41.43661       2.308867  38.64550       2.197785  64.36605 1.793544  62.16061 1.767828  2.205444       2.518336 
1 1 1 1  15 6  o 206.0488 1.886258  424.7665       7.773217  424.2289       10.98251  425.3062       11.00349  205.9182 2.666717  206.1794 2.668427  -0.2612305     3.772517 
1 1 1 1  15 7  o 236.0710 2.162722  557.7095       10.21107  558.3433       14.46590  557.0801       14.41550  236.2045 3.062156  235.9376 3.054940  0.2669220      4.325443 
1 1 1 1  15 8  o 440.4202 4.611796  1949.533       40.61332  1975.040       58.18829  1925.304       56.71198  443.2131 6.564369  437.6273 6.479484  5.585785       9.223593 
1 1 1 1  15 9  o 148.9781 1.870306  213.5779       5.230150  198.7162       6.284612  247.0599       9.432995  140.9032 2.230117  157.0530 3.003124  -16.14980      3.740612 
1 1 1 1  15 10 o 153.5543 1.472108  236.0257       4.520525  237.4568       6.445920  234.6406       6.341340  154.0114 2.092676  153.0972 2.071018  0.9142609      2.944216 
1 1 1 1  15 11 o 178.5812 1.688782  319.4915       6.031545  320.8607       8.566401  318.1454       8.493845  178.9599 2.393385  178.2025 2.383201  0.7574768      3.377564 
1 1 1 1  15 12 o 212.7337 2.309573  454.3088       9.822593  463.5645       14.13562  445.6667       13.65911  214.8208 3.290097  210.6466 3.242187  4.174118       4.619147 
1 1 1 1  15 13 o 33.26217 2.164847  11.35867       1.398019  8.316886       1.991796  14.31229       1.962719  28.75494 3.463398  37.76941 2.598292  -9.014463      4.329694 
1 1 1 1  15 14 o 107.4609 1.263487  115.6888       2.715232  113.6246       3.810877  117.8171       3.869633  106.4871 1.789360  108.4346 1.784317  -1.947433      2.526974 
1 1 1 1  15 15 o 87.82277 1.283247  77.34792       2.252612  77.94814       3.247900  76.79159       3.126893  88.14680 1.842324  87.49873 1.786822  0.6480637      2.566494 
1 1 1 1  15 16 o 72.91481 1.638090  53.67345       2.280829  53.76183       2.834491  53.51110       3.841574  73.09594 1.938884  72.73369 2.640849  0.3622513      3.276180 
1 1 1 1  15 17 o 49.63515 1.737022  24.80858       1.719341  27.50220       2.531891  22.50345       2.342202  52.12909 2.428482  47.14121 2.484241  4.987877       3.474044 
1 1 1 1  15 18 o 56.25562 1.689883  32.28899       1.898949  32.65816       2.630265  31.88710       2.744408  56.62185 2.322660  55.88940 2.455213  0.7324409      3.379766 
1 1 1 1  15 19 o 26.21579 5.947742  9.471767       3.425329  9.874407       3.957931  8.270416       6.836680  28.09671 7.049065  24.33487 9.581923  3.761837       11.89548 
1 1 1 1  15 20 o 15.38167 3.948293  2.829811       1.583776  3.676026       2.332100  2.105459       2.157652  16.85676 5.757255  13.90659 5.404635  2.950175       7.896585 
1 1 1 1  15 21 o 10.82013 3.571811  -0.9525044     1.923589  -2.343015      2.643902  0.6113610      2.803870  9.525698 4.600520  12.11457 5.465030  -2.588870      7.143622 
1 1 1 1  16 0  o 375.5660 4.801809  1410.463       35.97333  1362.457       49.08835  1466.151       52.86978  368.6896 6.661995  382.4424 6.917175  0.000000       0.000000 
1 1 1 1  16 1  o 94.79307 0.9691647 90.01196       1.822366  88.70632       2.748821  91.03582       2.434195  94.17806 1.459374  95.40807 1.275675  -1.230011      1.938329 
1 1 1 1  16 2  o 297.9604 2.689706  888.4161       16.02666  880.2172       22.45972  896.9221       22.87627  296.5611 3.786693  299.3597 3.820867  -2.798615      5.379412 
1 1 1 1  16 3  o 188.7883 1.857984  356.1137       6.932743  353.7615       9.116231  359.3400       10.67631  188.0551 2.423819  189.5214 2.816652  -1.466217      3.715969 
1 1 1 1  16 4  o 277.2195 2.900832  766.9423       16.04683  738.2144       21.82524  800.7455       23.67472  271.5900 4.018048  282.8491 4.185045  -11.25906      5.801665 
1 1 1 1  16 5  o 189.8190 1.742470  360.4310       6.614977  361.4004       9.385523  359.4741       9.324755  190.0725 2.468932  189.5655 2.459507  0.5069580      3.484939 
1 1 1 1  16 6  o 46.36055 1.092129  21.51834       1.003076  21.33914       1.523798  21.65536       1.332497  46.18946 1.649509  46.53164 1.431818  -0.3421745     2.184258 
1 1 1 1  16 7  o 124.8046 1.226486  155.7254       3.060223  152.8793       4.255995  158.7721       4.403387  123.6249 1.721334  125.9843 1.747593  -2.359444      2.452973 
1 1 1 1  16 8  o 128.1507 1.641244  165.2490       4.158277  170.7930       5.533263  158.0551       6.303027  130.6425 2.117712  125.6589 2.507991  4.983627       3.282487 
1 1 1 1  16 9  o 138.4343 1.450349  191.8934       3.982008  191.0758       6.027339  192.5267       5.304482  138.1650 2.181211  138.7037 1.912163  -0.5387268     2.900698 
1 1 1 1  16 10 o 102.2688 1.118196  104.6497       2.286886  105.0521       3.260770  104.2601       3.208162  102.4619 1.591211  102.0757 1.571462  0.3861618      2.236391 
1 1 1 1  16 11 f 34.06543 1.615252  11.64512       1.096904  11.37551       1.607061  11.88028       1.500890  33.69279 2.384874  34.43807 2.179115  -0.7452774     3.230505 
1 1 1 1  16 12 o 36.27626 1.956257  13.32037       1.379781  13.71896       1.770858  12.70450       2.201218  36.98925 2.393747  35.56327 3.094792  1.425976       3.912513 
1 1 1 1  16 13 o 24.23914 2.749353  6.036932       1.292831  5.201728       1.824192  6.879775       1.832515  22.33775 4.236731  26.14054 3.505121  -3.802792      5.498705 
1 1 1 1  16 14 o 102.5019 1.266883  105.1975       2.595439  103.0550       3.592745  107.5361       3.753543  101.4136 1.771333  103.5902 1.811727  -2.176590      2.533767 
1 1 1 1  16 15 o 19.21095 3.686832  3.959363       1.459339  4.377706       1.990763  3.473437       2.145551  20.23104 4.953125  18.19085 5.462368  2.040192       7.373664 
1 1 1 1  16 16 o 90.71725 1.932138  85.47321       3.235026  89.01540       3.935013  78.08707       5.682222  93.95192 2.094163  87.48258 3.247631  6.469337       3.864275 
1 1 1 1  16 17 o 27.44421 2.977540  8.141985       1.543332  9.235442       2.053420  6.722388       2.339695  29.99361 3.423096  24.89482 4.872923  5.098789       5.955080 
1 1 1 1  16 18 o 71.98918 2.142702  53.62530       3.051287  54.27006       4.045728  52.77473       4.646781  72.67034 2.783617  71.30802 3.258246  1.362320       4.285405 
1 1 1 1  16 19 o 17.92617 5.565959  1.201168       3.995660  -2.246035      5.696765  4.539121       5.605768  15.52294 7.275776  20.32939 8.425121  -4.806454      11.13192 
1 1 1 1  16 20 o 10.68158 3.412448  -0.3198680     1.564326  0.1729360      2.247773  -0.7827387     2.178438  11.26400 4.995461  10.09916 4.650223  1.164835       6.824896 
1 1 1 1  17 0  o 201.0742 2.585218  404.8598       10.38871  405.5091       14.71293  404.2142       14.67087  201.2350 3.658360  200.9135 3.653741  0.000000       0.000000 
1 1 1 1  17 1  o 262.9742 2.376904  691.9477       12.50067  695.9541       17.78522  688.0360       17.57391  263.7260 3.371912  262.2225 3.350954  1.503510       4.753807 
1 1 1 1  17 2  o 226.1660 2.214829  512.5717       9.939664  505.2755       14.97164  518.3222       13.29149  224.7168 3.331223  227.6151 2.919728  -2.898315      4.429657 
1 1 1 1  17 3  o 193.0775 1.764557  372.8470       6.813152  369.1433       9.548235  376.6890       9.724694  192.1010 2.485212  194.0539 2.505668  -1.952942      3.529115 
1 1 1 1  17 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 1  17 5  o 91.91456 0.9014187 84.63449       1.653713  81.75282       2.390636  87.27869       2.290015  90.41133 1.322089  93.41779 1.225685  -3.006454      1.802837 
1 1 1 1  17 6  o 260.7606 2.562939  680.3741       13.22085  682.8320       20.26262  678.5521       17.44613  261.1501 3.879497  260.3710 3.350244  0.7790833      5.125879 
1 1 1 1  17 7  f 309.0541 2.804397  956.8883       17.33274  949.4208       24.32202  964.5940       24.70690  307.8314 3.950543  310.2768 3.981429  -2.445404      5.608793 
1 1 1 1  17 8  o 56.18877 1.008174  31.57445       1.132692  31.95973       1.623152  31.20874       1.581400  56.52264 1.435842  55.85489 1.415633  0.6677513      2.016348 
1 1 1 1  17 9  o 65.72910 1.024077  43.21967       1.346025  43.51134       1.923149  42.93958       1.884570  65.94623 1.458119  65.51196 1.438341  0.4342728      2.048154 
1 1 1 1  17 10 o 116.2081 1.198911  135.1588       2.786438  134.7843       3.930473  135.5373       3.950843  116.0464 1.693492  116.3699 1.697537  -0.3234863     2.397822 
1 1 1 1  17 11 o 116.2922 1.325658  135.4248       3.043419  135.4379       4.696655  135.4153       3.995861  116.2842 2.019473  116.3003 1.717906  -0.1615906E-01 2.651315 
1 1 1 1  17 12 o 16.49172 3.330013  2.813362       1.149801  2.771153       1.560369  2.863512       1.700823  16.33223 4.588387  16.65122 4.827281  -0.3189926     6.660025 
1 1 1 1  17 13 o 49.46137 1.482316  24.63347       1.458966  23.21238       2.134233  25.88015       1.998979  48.10875 2.218135  50.81399 1.966958  -2.705238      2.964632 
1 1 1 1  17 14 o 66.89266 1.314786  44.68944       1.755267  42.19253       2.389490  47.61592       2.586888  64.87270 1.841676  68.91263 1.876933  -4.039932      2.629572 
1 1 1 1  17 15 o 57.44354 2.519286  33.99995       2.782287  31.59100       4.523147  35.46626       3.528886  55.65136 4.063825  59.23572 2.978681  -3.584366      5.038572 
1 1 1 1  17 16 o 70.94744 1.565328  50.74691       2.219980  53.08962       3.179217  48.51765       3.101285  72.55074 2.191030  69.34414 2.236155  3.206604       3.130655 
1 1 1 1  17 17 o 16.02035 4.026863  2.317922       1.604420  1.633117       2.052680  3.393238       2.572208  14.05479 5.320141  17.98590 6.046371  -3.931108      8.053726 
1 1 1 1  17 18 o 17.66320 4.737846  3.129360       2.355533  4.200202       3.265717  1.968068       3.400843  19.17872 6.789175  16.14767 6.610284  3.031052       9.475693 
1 1 1 1  17 19 o 23.62028 4.909683  7.930452       2.911255  10.92414       3.591705  2.196436       4.970809  29.82260 6.225066  17.41796 7.593979  12.40464       9.819366 
1 1 1 1  17 20 o 14.54981 3.936933  2.634976       1.601918  2.628138       2.212768  2.642507       2.322092  14.52616 5.516324  14.57346 5.618535  -0.4730415E-01 7.873866 
1 1 1 1  18 0  o 115.4880 1.869187  132.4972       4.025077  136.6897       7.160321  130.5604       4.866821  116.7794 3.070448  114.1967 2.132554  0.000000       0.000000 
1 1 1 1  18 1  o 292.1124 2.851276  853.6259       16.47725  856.5446       25.24886  851.4609       21.74617  292.5295 4.315609  291.6952 3.727550  0.8343811      5.702553 
1 1 1 1  18 2  o 271.7984 2.652621  739.9645       14.29353  744.6295       19.03082  733.9272       21.64967  272.7952 3.488116  270.8017 3.997329  1.993530       5.305242 
1 1 1 1  18 3  o 179.2062 1.894907  318.9728       6.753985  300.7926       8.998433  342.4293       10.22112  173.4021 2.594672  185.0102 2.762313  -11.60809      3.789815 
1 1 1 1  18 4  o 190.4974 1.742541  362.9431       6.637380  367.6681       9.513415  358.4618       9.264863  191.7045 2.481271  189.2903 2.447263  2.414185       3.485083 
1 1 1 1  18 5  o 364.1602 3.554836  1329.721       25.65964  1320.753       38.90817  1336.624       34.13496  363.0251 5.358881  365.2953 4.672241  -2.270203      7.109672 
1 1 1 1  18 6  o 110.1168 1.109620  121.2782       2.443594  120.2636       3.431590  122.3219       3.480454  109.6497 1.564797  110.5839 1.573671  -0.9341812     2.219241 
1 1 1 1  18 7  o 171.8924 2.056506  297.4976       7.020168  313.0357       9.540145  279.1479       10.36740  176.8302 2.697544  166.9547 3.104856  9.875549       4.113012 
1 1 1 1  18 8  o 107.2194 1.207641  114.4618       2.555370  111.6974       3.333833  118.3992       3.978785  105.6620 1.577593  108.7768 1.828875  -3.114822      2.415281 
1 1 1 1  18 9  o 246.5110 2.258910  609.1752       11.13624  613.1318       15.85473  605.3224       15.64540  247.2988 3.205581  245.7231 3.183542  1.575653       4.517819 
1 1 1 1  18 10 o 151.6619 1.461335  230.3319       4.432576  230.0712       6.265963  230.5930       6.271257  151.5760 2.066938  151.7478 2.066342  -0.1718750     2.922670 
1 1 1 1  18 11 o 171.2089 2.022372  288.9366       6.373671  307.3037       11.71692  281.2175       7.595809  174.8989 3.349626  167.5190 2.267149  7.379944       4.044744 
1 1 1 1  18 12 o 44.57084 1.818501  19.32571       1.551180  17.98299       1.903669  21.97868       2.675877  42.35395 2.247333  46.78773 2.859593  -4.433773      3.637001 
1 1 1 1  18 13 o 10.91052 3.217244  -0.4660655E-01 1.236950  -1.232082      1.788731  1.039836       1.712388  9.317968 4.258221  12.50307 4.823918  -3.185106      6.434488 
1 1 1 1  18 14 o 25.07421 2.748814  6.483195       1.323137  7.988305       1.905211  5.080966       1.838945  28.13612 3.385703  22.01230 4.331388  6.123821       5.497627 
1 1 1 1  18 15 o 88.49029 1.411455  78.49255       2.473976  80.02831       3.785845  77.34792       3.268378  89.21642 2.121720  87.76416 1.862023  1.452255       2.822911 
1 1 1 1  18 16 o 76.58636 1.458517  59.32469       2.226504  63.17600       3.098595  55.21350       3.201426  79.19560 1.956292  73.97711 2.163795  5.218491       2.917034 
1 1 1 1  18 17 o 17.48711 3.833214  3.324842       1.486549  3.673331       2.047225  2.936157       2.162067  18.27215 5.295738  16.70207 5.543398  1.570084       7.666428 
1 1 1 1  18 18 o 17.35574 4.598280  2.976934       2.194435  1.739111       2.954295  4.500534       3.277630  15.17145 6.177558  19.54003 6.812818  -4.368574      9.196560 
1 1 1 1  18 19 o 22.88438 5.044481  7.322004       2.637096  8.435334       3.394940  5.628319       4.187322  25.45249 6.611069  20.31627 7.621084  5.136223       10.08896 
1 1 1 1  18 20 o 14.24185 3.908271  2.273662       1.672630  0.7605524      2.258668  4.111083       2.488980  11.61366 5.090651  16.87004 5.931577  -5.256379      7.816542 
1 1 1 1  19 0  o 250.9814 3.943796  631.7523       18.66655  632.5413       22.90289  630.1910       32.21603  251.3109 4.560037  250.6520 6.435851  0.000000       0.000000 
1 1 1 1  19 1  o 265.5604 3.396121  705.6625       18.03750  705.6625       18.03750  ?              ?         265.5604 3.396121  ?        ?         ?              ?        
1 1 1 1  19 2  o 154.5883 1.528699  239.5929       4.697915  244.4202       6.342250  233.7242       6.993032  156.3201 2.028609  152.8564 2.287451  3.463730       3.057399 
1 1 1 1  19 3  o 115.4724 1.197493  133.8682       2.749932  127.9822       4.058838  138.8626       3.738825  113.1158 1.794108  117.8290 1.586547  -4.713264      2.394985 
1 1 1 1  19 4  o 87.74486 0.9624127 77.20791       1.679792  74.85795       2.487731  79.17722       2.277353  86.51368 1.437768  88.97604 1.279757  -2.462357      1.924825 
1 1 1 1  19 5  o 137.2633 1.399586  186.4838       3.761328  198.0226       6.042625  179.1848       4.805906  140.6882 2.147524  133.8385 1.795413  6.849747       2.799172 
1 1 1 1  19 6  o 143.2400 1.291994  205.0740       3.671238  206.7546       5.568356  203.7818       4.882765  143.7548 1.936755  142.7252 1.710548  1.029648       2.583988 
1 1 1 1  19 7  o 232.7748 2.303907  542.3644       10.60032  539.6327       13.94745  546.1003       16.31064  232.1142 3.004436  233.4354 3.493611  -1.321152      4.607814 
1 1 1 1  19 8  o 97.77344 1.269842  96.43404       2.376531  92.97913       3.950261  98.39384       2.975174  96.37897 2.049338  99.16791 1.500069  -2.788940      2.539683 
1 1 1 1  19 9  o 84.08370 1.020648  70.74131       1.716395  70.67139       2.424936  70.81152       2.429770  84.04209 1.442691  84.12531 1.444137  -0.8322144E-01 2.041296 
1 1 1 1  19 10 o 39.33015 1.347761  15.48925       1.060124  15.53332       1.505733  15.44593       1.492833  39.38548 1.911533  39.27483 1.900495  0.1106453      2.695522 
1 1 1 1  19 11 o 41.66265 1.665325  16.81481       1.352279  14.97446       1.697243  20.01392       2.237731  38.65352 2.195457  44.67178 2.504637  -6.018253      3.330651 
1 1 1 1  19 12 o 39.57865 1.584766  15.78896       1.245100  17.94857       1.757201  13.61139       1.764496  42.31846 2.076164  36.83884 2.394886  5.479622       3.169532 
1 1 1 1  19 13 o 65.52011 1.204152  42.76914       1.571898  40.42270       2.113537  45.67356       2.351446  63.52302 1.663599  67.51720 1.741368  -3.994186      2.408303 
1 1 1 1  19 14 o 25.32776 2.799426  6.637821       1.346348  8.772080       1.964431  4.747288       1.848865  29.46263 3.333768  21.19289 4.498126  8.269735       5.598852 
1 1 1 1  19 15 o 93.80687 1.414208  88.58048       2.606703  88.29594       4.082466  88.77636       3.387036  93.62585 2.180202  93.98789 1.801847  -0.3620377     2.828416 
1 1 1 1  19 16 o 33.78590 2.134398  11.62871       1.440111  12.33150       2.034810  10.92340       2.038444  34.82837 2.921196  32.74344 3.112752  2.084934       4.268795 
1 1 1 1  19 17 o 47.57240 1.832268  23.10393       1.742046  21.91087       2.428055  24.36954       2.500806  46.29561 2.622339  48.84919 2.559721  -2.553581      3.664537 
1 1 1 1  19 18 o 30.66301 4.494371  11.33219       2.718968  14.53386       3.851824  8.152446       3.838613  35.98372 5.352174  25.34229 7.221614  10.64143       8.988742 
1 1 1 1  19 19 f 31.52866 3.773679  11.79415       2.286372  11.51272       2.978426  12.19792       3.567572  31.73896 4.692067  31.31837 5.911609  0.4205914      7.547358 
1 1 1 1  19 20 o 16.77795 4.332780  3.939325       1.937674  2.979483       2.857913  4.755942       2.636079  15.28327 6.133968  18.27263 6.120977  -2.989360      8.665560 
1 1 1 1  20 0  o 124.1236 1.636971  154.2572       4.060579  154.2363       5.743189  154.2781       5.741861  124.1152 2.315452  124.1320 2.314600  0.000000       0.000000 
1 1 1 1  20 1  o 152.8772 1.514817  234.0092       4.591098  235.4473       6.112225  232.1475       6.954629  153.4202 1.991988  152.3342 2.282687  1.085953       3.029634 
1 1 1 1  20 2  o 233.9171 2.295047  546.2256       10.59072  539.3398       13.83789  555.9621       16.45482  232.1570 2.980288  235.6772 3.490967  -3.520203      4.590094 
1 1 1 1  20 3  o 71.87793 0.8564851 51.69088       1.225488  51.45330       1.821273  51.88744       1.656609  71.72655 1.269595  72.02931 1.149955  -0.3027573     1.712970 
1 1 1 1  20 4  o 225.4618 2.519745  508.0331       10.67975  511.6465       18.64007  506.2672       13.03056  226.0108 4.123712  224.9128 2.896801  1.097977       5.039490 
1 1 1 1  20 5  o 70.43948 0.9318977 49.82130       1.299934  51.11430       1.734218  48.16313       1.963901  71.48782 1.212947  69.39115 1.415095  2.096672       1.863795 
1 1 1 1  20 6  o 194.7304 2.320908  376.9326       8.751066  391.4972       14.42142  368.4440       11.00976  197.6436 3.648339  191.8172 2.869856  5.826355       4.641816 
1 1 1 1  20 7  o 247.9623 2.266814  616.0308       11.24105  611.9097       15.79611  620.2592       16.00035  247.1237 3.195994  248.8009 3.215493  -1.677292      4.533627 
1 1 1 1  20 8  o 167.0599 1.697465  278.8311       5.596242  283.5066       8.681799  275.5075       7.319899  168.2366 2.580235  165.8833 2.206340  2.353317       3.394930 
1 1 1 1  20 9  o 156.6721 1.493389  245.8060       4.679406  246.4876       6.634774  245.1313       6.600717  156.8880 2.114494  156.4563 2.109445  0.4317169      2.986778 
1 1 1 1  20 10 o 153.8677 1.480483  237.1472       4.555671  238.8368       6.487781  235.5038       6.398530  154.4074 2.100865  153.3280 2.086550  1.079346       2.960966 
1 1 1 1  20 11 o 149.3113 1.467734  223.4277       4.382949  222.8118       6.182790  224.0499       6.214180  149.1049 2.073303  149.5178 2.078073  -0.4129486     2.935468 
1 1 1 1  20 12 o 56.66607 1.248105  32.12418       1.413332  31.05331       1.950786  33.30725       2.050443  55.67431 1.751962  57.65783 1.778114  -1.983517      2.496209 
1 1 1 1  20 13 o 36.10379 1.851558  13.09218       1.335287  13.01078       1.840196  13.18270       1.940560  35.98928 2.556589  36.21829 2.678977  -0.2290115     3.703116 
1 1 1 1  20 14 o 41.13462 1.594393  16.21541       1.279954  12.83344       1.621257  21.81091       2.085387  35.71066 2.269991  46.55859 2.239530  -10.84792      3.188786 
1 1 1 1  20 15 o 31.25938 2.592543  10.02798       1.616713  9.136320       2.266182  10.95214       2.307123  29.81437 3.800487  32.70439 3.527238  -2.890018      5.185085 
1 1 1 1  20 16 o 25.63201 2.929049  7.039706       1.431480  8.539873       1.997261  5.455082       2.052713  28.84213 3.462402  22.42188 4.725367  6.420250       5.858099 
1 1 1 1  20 17 o 19.53210 4.843743  4.267320       2.336588  4.676331       3.487272  3.934099       3.147636  20.19635 7.028692  18.86785 6.666699  1.328505       9.687487 
1 1 1 1  20 18 o 31.24639 4.361860  11.57259       2.663277  10.22372       3.864555  12.79268       3.675442  28.79998 6.808334  33.69279 5.454345  -4.892813      8.723721 
1 1 1 1  20 19 o 13.53171 5.565810  1.664269       2.422470  1.664269       2.422470  ?              ?         13.53171 5.565810  ?        ?         ?              ?        
1 1 1 1  20 20 o 12.13794 3.758868  -0.2576874     1.924445  3.254735       2.808516  -3.366522      2.642240  15.32023 6.106796  8.955650 4.384450  6.364577       7.517737 
1 1 1 1  21 0  o 285.3484 4.490554  813.0408       23.97279  827.0906       42.22961  806.3602       29.11966  287.0134 7.367491  283.6833 5.136182  0.000000       0.000000 
1 1 1 1  21 1  o 272.8505 2.675584  740.5073       14.33105  769.7395       22.73821  721.2430       18.45877  277.2630 4.100477  268.4380 3.438181  8.825043       5.351168 
1 1 1 1  21 2  o 166.2510 1.522791  276.4940       5.063223  275.4370       7.135415  277.5660       7.185810  165.9310 2.150115  166.5709 2.156982  -0.6398315     3.045581 
1 1 1 1  21 3  o 296.4235 2.688515  879.5070       15.93222  896.3721       22.93388  863.7756       22.14970  299.1649 3.832984  293.6822 3.771034  5.482697       5.377031 
1 1 1 1  21 4  o 258.4837 2.347312  668.8813       12.13256  661.4337       16.96151  676.6846       17.36155  257.0128 3.299740  259.9547 3.339342  -2.941956      4.694624 
1 1 1 1  21 5  o 87.80772 1.717568  72.04839       2.564897  87.07159       5.501727  67.87651       2.899236  93.24831 2.950041  82.36713 1.759948  10.88119       3.435136 
1 1 1 1  21 6  o 112.7521 1.191717  127.4404       2.667947  129.3192       3.579261  125.0914       4.002154  113.6928 1.574093  111.8115 1.789688  1.881310       2.383433 
1 1 1 1  21 7  o 23.69691 1.794806  5.629794       0.8399920 5.588777       1.291811  5.659842       1.105652  23.61906 2.734678  23.77475 2.325265  -0.1556854     3.589613 
1 1 1 1  21 8  o 105.3836 1.112495  111.0965       2.343319  112.1351       3.380757  110.1360       3.250960  105.8564 1.596859  104.9108 1.549392  0.9456482      2.224989 
1 1 1 1  21 9  o 93.40144 1.074686  87.30596       2.007465  86.77747       2.823783  87.84600       2.854433  93.11585 1.516274  93.68703 1.523387  -0.5711823     2.149371 
1 1 1 1  21 10 o 52.43788 1.348031  27.12239       1.354121  28.97267       2.303087  26.14480       1.674047  53.77326 2.141480  51.10251 1.637931  2.670750       2.696062 
1 1 1 1  21 11 o 138.1415 1.488710  191.5165       4.082695  193.5779       5.468382  188.9203       6.136870  139.0015 1.967023  137.2815 2.235141  1.719971       2.977421 
1 1 1 1  21 12 o 121.7805 1.305155  148.5517       3.178009  150.7926       4.558227  146.4319       4.433150  122.6722 1.857888  120.8887 1.833567  1.783554       2.610310 
1 1 1 1  21 13 o 65.51865 1.273726  43.01167       1.668545  44.29082       2.393924  41.80318       2.326864  66.46545 1.800878  64.57184 1.801764  1.893608       2.547453 
1 1 1 1  21 14 o 15.77931 3.932569  2.351279       1.491806  2.708233       1.769544  1.474270       2.773686  16.18891 4.980935  15.36971 6.086928  0.8191948      7.865139 
1 1 1 1  21 15 o 41.34152 1.855411  17.35478       1.519626  17.71165       2.027534  16.89736       2.295472  41.86538 2.421493  40.81766 2.811862  1.047718       3.710821 
1 1 1 1  21 16 o 26.74895 2.877500  7.588836       1.468444  5.806751       2.057068  9.440590       2.096892  23.18514 4.599672  30.31276 3.458762  -7.127619      5.755000 
1 1 1 1  21 17 o 28.82340 3.847105  9.492053       2.144872  7.202604       3.049326  11.73402       3.017539  24.66806 6.186312  32.97873 4.574976  -8.310673      7.694210 
1 1 1 1  21 18 o 25.07961 4.480674  7.715187       2.252607  8.578196       3.275534  6.940791       3.102814  26.48366 6.272719  23.67555 6.399902  2.808111       8.961348 
1 1 1 1  21 19 o 18.42835 6.080896  4.591985       2.601667  4.591985       2.601667  ?              ?         18.42835 6.080896  ?        ?         ?              ?        
1 1 1 1  21 20 o 9.300526 3.181496  -2.846667      1.872154  -4.965315      2.782595  -1.094424      2.530566  8.430253 4.194421  10.17080 4.784821  -1.740546      6.362993 
1 1 1 1  22 0  f 116.3725 1.549220  135.5786       3.602343  134.2282       5.042344  136.9863       5.148273  115.7809 2.179260  116.9641 2.202536  0.000000       0.000000 
1 1 1 1  22 1  o 20.98793 1.264839  4.527106       0.5018297 4.016603       0.8363040 4.814349       0.6273205 20.03669 2.086931  21.93917 1.429681  -1.902483      2.529678 
1 1 1 1  22 2  f 12.65595 2.105096  1.717126       0.4966943 1.359835       0.9313707 1.859125       0.5871577 11.68064 3.617626  13.63126 2.153717  -1.950618      4.210192 
1 1 1 1  22 3  o 75.16986 0.9503331 56.28539       1.418395  58.38337       2.155462  54.68306       1.883716  76.39935 1.410654  73.94038 1.273808  2.458977       1.900666 
1 1 1 1  22 4  o 135.7129 1.476749  184.2107       4.007226  179.5604       5.593053  189.1156       5.744114  133.9539 2.087678  137.4718 2.089197  -3.517883      2.953497 
1 1 1 1  22 5  o 61.37985 0.8689576 37.80008       1.054605  36.89386       1.607574  38.48474       1.397307  60.73072 1.323526  62.02898 1.126334  -1.298252      1.737915 
1 1 1 1  22 6  o 78.04083 1.085749  60.84608       1.586154  61.18824       2.790457  60.68275       1.927897  78.19561 1.784280  77.88605 1.237640  0.3095551      2.171499 
1 1 1 1  22 7  o 67.59195 1.302997  46.45422       1.727341  36.52261       2.470118  55.95874       2.416423  60.40258 2.044713  74.78133 1.615660  -14.37875      2.605994 
1 1 1 1  22 8  o 66.96613 1.083110  44.63745       1.419060  43.75183       1.817829  46.01912       2.270540  66.12521 1.374535  67.80704 1.674266  -1.681824      2.166221 
1 1 1 1  22 9  o 157.8101 1.505301  249.4540       4.750497  251.7258       6.779940  247.2631       6.658151  158.5145 2.138587  157.1057 2.119003  1.408798       3.010603 
1 1 1 1  22 10 o 56.79147 1.371236  32.37072       1.544231  32.76218       2.060888  31.86952       2.331878  57.19108 1.801756  56.39185 2.067567  0.7992287      2.742473 
1 1 1 1  22 11 o 29.94850 1.902542  8.970722       1.133398  10.36925       1.655876  7.737964       1.554642  32.14119 2.575941  27.75582 2.800570  4.385366       3.805084 
1 1 1 1  22 12 o 66.93785 1.185274  44.87245       1.586420  45.51884       2.273682  44.25924       2.214559  67.40672 1.686540  66.46899 1.665859  0.9377213      2.370549 
1 1 1 1  22 13 o 56.13189 1.352414  31.61448       1.518079  31.58070       2.163567  31.64724       2.130588  56.10080 1.928286  56.16297 1.896791  -0.6216812E-01 2.704829 
1 1 1 1  22 14 o 81.50745 1.345205  66.89626       2.176282  67.86917       2.916251  65.67348       3.269388  82.20409 1.773787  80.81082 2.022865  1.393265       2.690409 
1 1 1 1  22 15 o 60.30000 1.426357  36.45234       1.715040  34.17650       2.318437  39.20282       2.548753  58.23854 1.990467  62.36147 2.043532  -4.122929      2.852715 
1 1 1 1  22 16 o 51.92159 1.566460  27.32243       1.625885  26.58566       2.311662  28.04370       2.287228  51.21595 2.256780  52.62721 2.173047  -1.411259      3.132920 
1 1 1 1  22 17 o 19.57546 4.613256  4.463086       2.211378  6.061654       3.064922  2.727280       3.193776  22.34076 6.481218  16.81016 6.566761  5.530598       9.226513 
1 1 1 1  22 18 o 12.99957 4.013565  -0.8261251E-01 2.074726  -2.077905      2.896462  2.019884       2.973256  10.87857 5.118163  15.12056 6.183787  -4.241990      8.027130 
1 1 1 1  22 19 o 14.22505 5.682058  2.544851       2.436064  2.544851       2.436064  ?              ?         14.22505 5.682058  ?        ?         ?              ?        
1 1 1 1  23 0  o 176.1826 2.842630  297.2792       8.900970  282.0273       10.31279  341.8250       17.62455  167.8011 3.075225  184.5641 4.781754  0.000000       0.000000 
1 1 1 1  23 1  o 114.8567 1.080746  131.9369       2.482265  130.5840       3.475287  133.3460       3.546710  114.2559 1.520835  115.4575 1.535938  -1.201622      2.161491 
1 1 1 1  23 2  o 93.76064 0.9130715 87.89109       1.711647  89.47313       2.459096  86.40431       2.383921  94.57854 1.300029  92.94274 1.282468  1.635803       1.826143 
1 1 1 1  23 3  o 92.56734 0.8862041 85.79527       1.631550  86.54397       2.199721  84.87970       2.432522  93.01804 1.182416  92.11663 1.320349  0.9014130      1.772408 
1 1 1 1  23 4  o 156.1262 1.455654  243.9411       4.545305  243.3258       6.425705  244.5571       6.430361  155.9290 2.060458  156.3233 2.056751  -0.3942413     2.911308 
1 1 1 1  23 5  o 113.6873 1.277276  128.6887       2.895574  137.7551       4.302720  121.1840       3.914654  117.3276 1.833635  110.0470 1.778629  7.280624       2.554553 
1 1 1 1  23 6  o 114.5316 1.386544  131.2719       2.986372  131.2152       3.647672  131.3872       5.200809  114.5128 1.592692  114.5503 2.270098  -0.3749084E-01 2.773088 
1 1 1 1  23 7  o 162.0201 1.513810  262.4220       4.899131  254.4580       6.726345  271.4204       7.149870  159.4097 2.109767  164.6306 2.171489  -5.220917      3.027620 
1 1 1 1  23 8  o 97.01712 1.062052  94.19788       2.060660  93.00121       2.904164  95.41125       2.924368  96.39637 1.506366  97.63787 1.497558  -1.241501      2.124104 
1 1 1 1  23 9  o 15.04965 3.010068  2.459732       1.028942  3.429384       1.285029  0.7273102      1.717638  18.14406 3.669487  11.95524 4.772515  6.188826       6.020135 
1 1 1 1  23 10 o 84.20639 1.175745  71.05176       1.963758  70.62198       2.969673  71.38573       2.617829  83.97248 1.768242  84.44030 1.550107  -0.4678192     2.351491 
1 1 1 1  23 11 o 11.40300 3.265366  0.5365132      1.139928  0.3673968      1.482338  0.7812603      1.783253  10.60179 4.356112  12.20422 4.865671  -1.602429      6.530732 
1 1 1 1  23 12 o 72.85236 1.266713  53.31115       1.839200  51.72480       2.693085  54.69773       2.517798  71.82635 1.874720  73.87836 1.704016  -2.052010      2.533425 
1 1 1 1  23 13 o 30.69002 2.082666  9.507334       1.276626  9.294482       1.752954  9.747721       1.862900  30.33082 2.889724  31.04923 2.999914  -0.7184105     4.165332 
1 1 1 1  23 14 o 90.34343 1.436135  82.25663       2.594735  81.82236       3.644920  82.70280       3.694603  90.10461 2.022605  90.58226 2.039363  -0.4776535     2.872270 
1 1 1 1  23 15 o 51.27449 1.541920  26.54483       1.581008  26.94571       2.258723  26.15976       2.213723  51.65258 2.186457  50.89639 2.174734  0.7561874      3.083839 
1 1 1 1  23 16 o 11.04756 3.300852  0.7870554E-01  1.308159  -0.9969124     1.859153  1.133435       1.841012  9.542275 4.353373  12.55285 4.962928  -3.010573      6.601705 
1 1 1 1  23 17 o 16.94532 4.735721  2.273396       2.483902  0.2147044      3.402605  4.622095       3.634374  14.11143 6.216383  19.77921 7.145963  -5.667780      9.471441 
1 1 1 1  23 18 o 14.80800 4.600049  1.276461       2.508271  -0.1208846     4.786922  1.805319       2.944921  14.99265 6.899200  14.62335 6.086282  0.3693027      9.200098 
1 1 1 1  23 19 o 10.08224 3.311298  -0.8896568     1.617121  -1.997315      2.530183  -0.1247213     2.102624  9.701077 4.639684  10.46340 4.725685  -0.7623196     6.622595 
1 1 1 1  24 0  o 101.6423 1.377342  103.3928       2.796323  105.5298       4.029992  101.4086       3.883283  102.6544 1.964499  100.6302 1.931068  0.000000       0.000000 
1 1 1 1  24 1  o 125.0361 1.260099  156.4944       3.120747  156.9187       4.138992  155.9354       4.750798  125.2374 1.652458  124.8348 1.902834  0.4026642      2.520197 
1 1 1 1  24 2  o 124.4128 1.257290  154.6758       3.090884  153.6147       4.061419  156.1363       4.764660  123.9117 1.638836  124.9139 1.907177  -1.002274      2.514579 
1 1 1 1  24 3  o 143.5605 1.396410  204.0452       3.823622  199.1356       4.714326  213.4839       6.536584  141.0786 1.670816  146.0425 2.237905  -4.963913      2.792820 
1 1 1 1  24 4  o 119.7651 2.289779  0.000000       0.000000  ?              ?         143.6001       5.484713  ?        ?         119.7651 2.289779  ?              ?        
1 1 1 1  24 5  o 129.7865 1.336841  168.6143       3.431266  168.7128       4.527486  168.4814       5.259446  129.8398 1.743490  129.7333 2.027023  0.1065063      2.673682 
1 1 1 1  24 6  o 117.9047 1.244753  137.9217       2.871218  144.8524       4.612958  133.5386       3.668445  120.2918 1.917403  115.5175 1.587830  4.774284       2.489506 
1 1 1 1  24 7  o 197.6587 1.821570  391.5209       7.200405  388.0053       10.10516  395.1469       10.26249  196.7589 2.567904  198.5585 2.584247  -1.799667      3.643139 
1 1 1 1  24 8  o 93.14503 1.075526  86.64934       1.976923  88.00181       3.066537  85.68748       2.586053  93.75887 1.635332  92.53120 1.397395  1.227669       2.151052 
1 1 1 1  24 9  o 145.6087 1.544909  211.8563       4.421989  216.1749       6.956826  208.9286       5.728030  146.8186 2.369190  144.3987 1.983408  2.419952       3.089817 
1 1 1 1  24 10 o 123.1073 1.678354  151.8391       4.005923  151.2861       5.072476  152.7555       6.530203  122.8557 2.064404  123.3588 2.646833  -0.5031204     3.356708 
1 1 1 1  24 11 o 47.00479 1.494738  22.37267       1.381410  23.49310       1.822337  20.85908       2.118065  48.41551 1.881976  45.59406 2.322742  2.821449       2.989476 
1 1 1 1  24 12 o 13.02111 3.328348  1.073585       1.227520  -0.4052513     1.730955  2.569705       1.741041  10.13933 4.450348  15.90288 4.950354  -5.763548      6.656696 
1 1 1 1  24 13 o 15.05008 3.925440  0.4055872      1.419040  -0.6581563     1.592345  4.509984       3.127831  9.296580 4.158925  20.80357 6.658804  -11.50699      7.850881 
1 1 1 1  24 14 o 31.83507 2.281168  10.39668       1.435458  9.775305       2.162999  10.88574       1.918933  30.92794 3.496836  32.74220 2.930367  -1.814259      4.562336 
1 1 1 1  24 15 o 58.64738 1.432792  34.72462       1.680169  33.88273       2.378522  35.56310       2.373720  57.93053 2.052909  59.36424 1.999284  -1.433712      2.865584 
1 1 1 1  24 16 o 23.01194 4.577214  6.371732       2.188973  5.698411       3.477559  6.813580       2.817083  21.80673 7.025365  24.21716 5.869225  -2.410433      9.154428 
1 1 1 1  24 17 o 34.20897 3.345157  12.83210       2.282191  14.08930       3.274306  11.64429       3.182657  35.94876 4.554130  32.46919 4.901042  3.479568       6.690315 
1 1 1 1  24 18 o 18.80345 4.650945  4.940678       2.071103  4.242623       4.364328  5.143572       2.352919  17.70098 7.390868  19.90591 5.648028  -2.204927      9.301889 
1 1 1 1  24 19 o 18.49978 3.529217  4.491940       1.518875  7.146559       2.162086  1.905322       2.134214  23.92404 4.685719  13.07552 5.278780  10.84852       7.058433 
1 1 1 1  25 0  o 159.9580 2.079417  256.1557       6.643703  251.2177       9.213027  261.5055       9.589506  158.3543 2.911188  161.5616 2.969996  0.000000       0.000000 
1 1 1 1  25 1  o 51.43554 0.6544836 26.46054       0.6732741 26.43217       0.9518600 26.48894       0.9524471 51.40795 0.9257907 51.46313 0.9253684 -0.5517578E-01 1.308967 
1 1 1 1  25 2  o 192.2560 1.753653  370.0959       6.743006  370.1953       9.538356  369.9967       9.533746  192.2817 2.480307  192.2302 2.479773  0.5152893E-01  3.507307 
1 1 1 1  25 3  o 52.76831 0.7343850 27.84976       0.7750080 27.60663       1.089536  28.09878       1.102635  52.53522 1.036958  53.00140 1.040194  -0.4661713     1.468770 
1 1 1 1  25 4  o 190.0175 2.023611  361.4556       7.684596  370.3778       11.13221  353.3339       10.62112  192.2508 2.895231  187.7843 2.828010  4.466568       4.047221 
1 1 1 1  25 5  o 219.2846 2.008015  480.6393       8.788671  462.6452       11.97628  501.6375       12.93740  214.8583 2.787018  223.7109 2.891545  -8.852585      4.016031 
1 1 1 1  25 6  o 95.21541 0.9787633 90.70689       1.863766  89.76354       2.619432  91.67413       2.652405  94.71413 1.382809  95.71668 1.385550  -1.002556      1.957527 
1 1 1 1  25 7  o 88.87994 1.247562  79.26388       2.195318  80.34008       2.916250  77.85643       3.335017  89.58580 1.627630  88.17408 1.891155  1.411720       2.495124 
1 1 1 1  25 8  o 171.8972 1.607311  296.1878       5.525838  295.6405       7.809507  296.7366       7.819934  171.7380 2.273668  172.0563 2.272492  -0.3182831     3.214621 
1 1 1 1  25 9  o 80.74368 1.078552  65.33647       1.662083  65.04410       2.803818  65.49488       2.063790  80.59052 1.739546  80.89685 1.275569  -0.3063278     2.157103 
1 1 1 1  25 10 o 131.0693 1.344630  172.1173       3.524160  174.0158       5.041593  170.3033       4.928172  131.7743 1.912966  130.3643 1.890154  1.409943       2.689260 
1 1 1 1  25 11 o 131.5647 1.504366  173.3111       3.898309  171.7916       5.078644  175.4903       6.082150  130.8987 1.939913  132.2307 2.299826  -1.331909      3.008731 
1 1 1 1  25 12 o 72.00043 1.289510  51.87768       1.839862  50.89106       2.431671  53.19883       2.813893  71.21908 1.707177  72.78177 1.933103  -1.562691      2.579019 
1 1 1 1  25 13 o 10.62752 3.188378  0.1181937      1.176797  0.1376072      1.608710  0.9584738E-01  1.725952  10.48674 4.438140  10.76831 4.578856  -0.2815733     6.376755 
1 1 1 1  25 14 o 35.41842 2.021850  12.88745       1.412514  10.65767       2.023571  15.00631       1.972597  32.34200 3.128394  38.49484 2.562159  -6.152836      4.043700 
1 1 1 1  25 15 o 65.06776 1.557310  42.86618       1.974734  42.84945       2.524546  42.89256       3.169667  65.14280 1.937701  64.99274 2.438478  0.1500626      3.114620 
1 1 1 1  25 16 o 12.05239 3.920716  -1.371445      2.095866  -0.8750850     3.410598  -1.672617      2.656679  13.18090 5.981865  10.92389 5.070043  2.257009       7.841431 
1 1 1 1  25 17 o 12.48925 3.860551  -0.3780986     1.944475  -2.537859      2.746564  1.792196       2.753255  10.29263 4.897497  14.68587 5.969082  -4.393245      7.721102 
1 1 1 1  25 18 o 14.45434 3.796960  2.496118       1.495868  3.035950       1.842672  1.452826       2.561659  15.62273 5.117594  13.28595 5.610513  2.336775       7.593920 
1 1 1 1  25 19 o 13.82933 3.716554  2.126980       1.566837  4.003154       2.209775  0.2300595      2.221959  16.80207 5.604223  10.85658 4.883010  5.945489       7.433109 
1 1 1 1  26 0  o 17.71422 1.799313  3.344807       0.5903152 2.806262       0.8369708 3.877882       0.8327092 16.11089 2.844332  19.31754 2.204513  0.000000       0.000000 
1 1 1 1  26 1  o 145.1794 1.339908  210.9182       3.889960  213.3360       5.559712  208.5996       5.444564  145.9936 1.904095  144.3651 1.885692  1.628464       2.679816 
1 1 1 1  26 2  o 138.3863 1.282070  191.6654       3.548411  191.8932       5.024687  191.4388       5.011761  138.4682 1.814382  138.3044 1.811859  0.1638794      2.564141 
1 1 1 1  26 3  o 89.88611 0.9611274 81.00981       1.713622  82.27998       2.291357  79.39782       2.581330  90.69019 1.263288  89.08204 1.448850  1.608147       1.922255 
1 1 1 1  26 4  o 52.63037 0.8760583 27.64493       0.9045120 27.37265       1.167571  28.05360       1.430433  52.30929 1.116026  52.95145 1.350703  -0.6421547     1.752117 
1 1 1 1  26 5  o 78.82335 0.8731005 62.06594       1.375195  59.91400       1.896618  64.45147       1.996893  77.38523 1.225439  80.26147 1.243992  -2.876236      1.746201 
1 1 1 1  26 6  o 50.59002 0.7869595 25.57628       0.7956650 26.36176       1.152486  24.86092       1.099840  51.33112 1.122599  49.84892 1.103173  1.482201       1.573919 
1 1 1 1  26 7  o 148.0756 1.398892  219.5366       4.141401  222.9519       5.951551  216.3305       5.766484  149.1896 1.994627  146.9616 1.961902  2.228027       2.797784 
1 1 1 1  26 8  o 107.3534 1.402864  112.3198       2.690111  122.5042       5.234223  108.6640       3.135978  110.5246 2.367900  104.1822 1.505045  6.342377       2.805728 
1 1 1 1  26 9  o 171.4962 1.740756  295.6174       5.931516  299.4992       7.975061  290.8117       8.873553  172.7946 2.307671  170.1979 2.606834  2.596649       3.481513 
1 1 1 1  26 10 o 44.97718 2.119846  21.98245       1.728867  15.91977       2.908066  25.29658       2.150090  39.73147 3.659652  50.22290 2.140548  -10.49143      4.239693 
1 1 1 1  26 11 o 79.13402 1.192940  62.72870       1.887524  61.14107       2.633327  64.40631       2.706917  78.10492 1.685763  80.16312 1.688380  -2.058197      2.385880 
1 1 1 1  26 12 o 73.00674 1.432603  52.27814       1.972089  57.37731       3.487901  49.88198       2.390959  75.50739 2.309642  70.50610 1.695569  5.001289       2.865206 
1 1 1 1  26 13 o 39.74279 1.742321  15.89268       1.381057  14.85290       1.870494  17.13885       2.047737  38.32537 2.440281  41.16021 2.487520  -2.834835      3.484642 
1 1 1 1  26 14 o 24.07536 2.856642  6.136778       1.331012  5.377947       1.921143  6.837248       1.845789  22.36048 4.453785  25.79023 3.578466  -3.429750      5.713284 
1 1 1 1  26 15 o 12.35993 3.523204  0.9702079      1.334018  1.256813       1.702627  0.5145411      2.146846  12.50272 4.812979  12.21715 5.146562  0.2855778      7.046408 
1 1 1 1  26 16 o 17.70373 4.666712  3.032476       2.364666  5.320714       3.353020  0.7683102      3.335335  20.85206 6.903345  14.55540 6.281451  6.296658       9.333424 
1 1 1 1  26 17 o 12.56954 3.911114  0.9244670E-01  1.939183  1.358342       2.816967  -1.047783      2.673492  13.96473 5.889635  11.17435 5.147764  2.790379       7.822229 
1 1 1 1  26 18 o 20.65171 3.902430  5.798608       1.638677  5.160110       2.198361  6.596983       2.458232  19.40377 5.444586  21.89965 5.592165  -2.495886      7.804859 
1 1 1 1  27 0  o 106.3920 1.436990  113.2677       3.053009  110.6396       4.221930  116.1482       4.420098  105.1001 2.010169  107.6838 2.054018  0.000000       0.000000 
1 1 1 1  27 1  o 53.71938 0.6722723 28.86145       0.7222402 29.20134       1.027869  28.52999       1.015056  54.03174 0.9511713 53.40703 0.9503015 0.6247139      1.344545 
1 1 1 1  27 2  o 179.4183 1.643003  322.3951       5.895428  320.7218       8.290131  324.1073       8.385474  178.9482 2.316350  179.8884 2.330743  -0.9402771     3.286007 
1 1 1 1  27 3  o 200.3796 1.641723  402.0952       6.578065  397.2534       9.193409  407.1745       9.416166  199.1458 2.308210  201.6133 2.335205  -2.467468      3.283446 
1 1 1 1  27 4  o 168.9239 1.691328  286.4280       5.669789  281.5385       8.528951  290.2999       7.589588  167.6084 2.544309  170.2394 2.229092  -2.631073      3.382656 
1 1 1 1  27 5  o 150.4420 1.416501  226.6819       4.262020  226.2296       6.022513  227.1356       6.032310  150.2916 2.003609  150.5923 2.002861  -0.3007202     2.833002 
1 1 1 1  27 6  o 80.36436 0.9913971 64.63558       1.593348  64.76617       2.267852  64.50828       2.239093  80.44418 1.409581  80.28455 1.394473  0.1596222      1.982794 
1 1 1 1  27 7  o 17.41478 1.644975  3.048050       0.5712696 2.931681       0.8304380 3.152590       0.7870976 17.09636 2.428698  17.73319 2.219278  -0.6368351     3.289949 
1 1 1 1  27 8  o 126.8471 1.591053  161.3396       3.946796  161.4412       5.076482  161.1845       6.275475  126.9316 1.999693  126.7627 2.475285  0.1688614      3.182107 
1 1 1 1  27 9  o 71.20988 1.198518  50.39478       1.700141  55.82436       2.542058  46.00061       2.286865  74.65243 1.702595  67.76734 1.687291  6.885086       2.397036 
1 1 1 1  27 10 o 85.18034 1.058497  72.23918       1.780409  70.06661       2.323588  75.32851       2.770793  83.64799 1.388909  86.71270 1.597686  -3.064713      2.116995 
1 1 1 1  27 11 o 36.06446 1.685643  13.10443       1.213781  12.24533       1.718078  13.96046       1.715019  34.87532 2.463171  37.25359 2.301816  -2.378273      3.371286 
1 1 1 1  27 12 o 76.50345 1.484897  59.05926       2.252866  60.29068       3.015543  57.50381       3.389152  77.44156 1.946980  75.56535 2.242531  1.876213       2.969794 
1 1 1 1  27 13 o 63.73383 1.340568  40.92763       1.705772  40.33184       2.476856  41.46513       2.352590  63.27814 1.957118  64.18952 1.832534  -0.9113808     2.681137 
1 1 1 1  27 14 o 19.26694 3.274441  4.024775       1.257776  4.982389       1.818546  3.146598       1.741484  21.49672 4.381711  17.03716 4.867079  4.459562       6.548882 
1 1 1 1  27 15 o 34.95193 3.100492  13.02119       2.162097  13.86073       3.196994  12.31356       2.935101  35.95359 4.446002  33.95027 4.322647  2.003315       6.200984 
1 1 1 1  27 16 o 17.60200 4.531694  3.382535       2.073431  4.042383       3.046843  2.813376       2.829727  18.65871 6.562501  16.54530 6.251287  2.113413       9.063388 
1 1 1 1  27 17 o 11.29415 3.592426  -0.1583014     1.700540  -0.1075962E-01 2.327521  -0.3272436     2.490607  11.30276 5.043018  11.28553 5.117623  0.1722717E-01  7.184852 
1 1 1 1  27 18 o 18.11638 3.813402  4.326865       1.480604  3.688070       1.972256  5.151769       2.241215  16.68611 5.282184  19.54665 5.501516  -2.860542      7.626805 
1 1 1 1  28 0  o 118.0629 1.931297  139.8420       4.300937  139.9732       5.278436  139.5828       7.418936  118.1999 2.234626  117.9259 3.150569  0.000000       0.000000 
1 1 1 1  28 1  o 148.6660 1.374162  221.2843       4.085817  221.0121       5.773015  221.5575       5.783435  148.5744 1.942803  148.7575 1.943914  -0.1831207     2.748324 
1 1 1 1  28 2  o 185.7328 1.841871  344.7947       6.747852  340.0922       8.812304  351.4604       10.49169  184.2392 2.391540  187.2263 2.801874  -2.987167      3.683743 
1 1 1 1  28 3  o 63.69133 0.7569741 40.27070       0.9556505 42.83181       1.469781  38.39500       1.257826  65.43076 1.123158  61.95190 1.015163  3.478863       1.513948 
1 1 1 1  28 4  o 119.3166 1.157524  142.3766       2.760566  138.6428       3.823518  146.4423       3.989853  117.6851 1.624469  120.9481 1.649407  -3.262985      2.315047 
1 1 1 1  28 5  o 201.5003 1.859391  406.8813       7.488616  398.6836       10.37090  415.8121       10.82467  199.3877 2.600688  203.6129 2.658150  -4.225189      3.718782 
1 1 1 1  28 6  o 88.09256 0.9669735 77.66147       1.703217  78.31406       2.440950  77.04224       2.377718  88.45240 1.379810  87.73272 1.355092  0.7196808      1.933947 
1 1 1 1  28 7  o 109.4124 1.556655  0.000000       0.000000  ?              ?         119.8520       3.406345  ?        ?         109.4124 1.556655  ?              ?        
1 1 1 1  28 8  o 71.82552 1.025125  49.89963       1.391850  56.95793       2.468462  46.60958       1.685303  75.41065 1.636680  68.24039 1.234828  7.170265       2.050250 
1 1 1 1  28 9  o 67.36136 1.101944  45.09940       1.461567  47.36338       2.300973  43.56811       1.892360  68.75977 1.673197  65.96294 1.434411  2.796837       2.203888 
1 1 1 1  28 10 f 51.81479 1.246547  27.60086       1.239313  29.72211       1.583151  24.24371       1.991648  54.47211 1.453176  49.15747 2.025784  5.314636       2.493094 
1 1 1 1  28 11 o 43.82155 1.514948  19.30865       1.327664  19.02400       1.874311  19.59531       1.880906  43.49604 2.154577  44.14706 2.130274  -0.6510162     3.029896 
1 1 1 1  28 12 o 69.54037 1.277351  48.54893       1.774486  51.32455       2.583379  46.06958       2.441622  71.41726 1.808652  67.66348 1.804239  3.753777       2.554702 
1 1 1 1  28 13 o 30.05996 2.115252  9.299432       1.256487  10.58497       1.742748  7.907815       1.813228  32.29704 2.698000  27.82288 3.258520  4.474152       4.230503 
1 1 1 1  28 14 o 24.98299 2.853876  6.804816       1.342139  8.771677       1.884127  4.778628       1.912331  29.16129 3.230527  20.80470 4.705543  8.356598       5.707752 
1 1 1 1  28 15 o 17.68749 4.415282  3.160235       2.119553  0.8177331      3.012183  5.457611       2.983029  14.12254 6.028365  21.25244 6.452726  -7.129904      8.830564 
1 1 1 1  28 16 f 13.32123 3.967305  0.7329821      1.844439  2.179622       2.707235  -0.5201876     2.519711  15.16290 6.010873  11.47956 5.179523  3.683339       7.934611 
1 1 1 1  28 17 o 12.81537 3.707037  1.434449       1.519005  0.9461195      2.133415  1.936552       2.163291  12.03616 5.103256  13.59457 5.378223  -1.558410      7.414075 
1 1 1 1  28 18 o 10.90261 3.364922  0.1644913      1.521824  1.799118       1.984264  -2.170416      2.371510  12.71643 5.108068  9.088791 4.381603  3.627637       6.729844 
1 1 1 1  29 0  o 118.8329 1.589481  141.5021       3.774612  141.6074       5.329756  141.3962       5.346497  118.8777 2.243479  118.7880 2.252243  0.000000       0.000000 
1 1 1 1  29 1  o 114.3313 1.334896  130.0276       2.849066  128.5028       3.446809  133.3166       5.062144  113.3080 1.520992  115.3545 2.194168  -2.046593      2.669792 
1 1 1 1  29 2  o 120.7466 1.396084  145.1013       3.156300  143.4329       3.829144  148.6375       5.574755  119.7027 1.599439  121.7905 2.288666  -2.087730      2.792167 
1 1 1 1  29 3  o 54.35249 0.7384002 29.53448       0.7965701 29.72033       1.204845  29.39016       1.061721  54.50285 1.105305  54.20214 0.9794084 0.3007050      1.476800 
1 1 1 1  29 4  o 98.21275 1.005386  96.49660       1.974294  94.53954       2.752980  98.56895       2.832881  97.18833 1.416312  99.23718 1.427328  -2.048851      2.010773 
1 1 1 1  29 5  o 138.3064 1.322071  191.6223       3.656949  190.5622       5.152693  192.6982       5.190932  137.9212 1.867985  138.6915 1.871395  -0.7703857     2.644141 
1 1 1 1  29 6  o 100.8780 1.099324  101.9200       2.202908  101.5660       3.310955  102.2012       2.950820  100.7138 1.643745  101.0422 1.460192  -0.3284378     2.198649 
1 1 1 1  29 7  o 207.0838 2.073592  430.7503       8.489815  429.0767       11.18275  433.0272       13.04378  206.6886 2.705217  207.4791 3.143395  -0.7905884     4.147184 
1 1 1 1  29 8  o 130.8009 1.377779  171.4790       3.568695  171.6380       5.443591  171.3591       4.725947  130.8322 2.080371  130.7696 1.806975  0.6260681E-01  2.755559 
1 1 1 1  29 9  o 67.96399 1.197713  45.87148       1.527283  45.09101       1.854093  47.51890       2.693748  67.09887 1.381613  68.82911 1.956838  -1.730240      2.395426 
1 1 1 1  29 10 o 80.18597 1.067634  63.81822       1.687404  60.83744       2.185346  68.21939       2.655461  77.90588 1.402555  82.46606 1.610033  -4.560181      2.135267 
1 1 1 1  29 11 o 73.18723 1.156090  53.83421       1.686779  52.94149       2.475584  54.60782       2.304524  72.60789 1.704762  73.76656 1.562039  -1.158676      2.312181 
1 1 1 1  29 12 o 18.88207 4.253556  3.804679       1.626166  2.898549       3.656575  4.028076       1.815590  18.46782 7.068356  19.29632 4.733846  -0.8284950     8.507112 
1 1 1 1  29 13 o 44.26849 1.584433  19.84990       1.399052  20.25432       1.921652  19.39376       2.040841  44.76972 2.146151  43.76726 2.331470  1.002460       3.168867 
1 1 1 1  29 14 o 33.06741 2.018152  11.22091       1.332740  10.42032       1.841846  12.10076       1.930861  31.81908 2.894248  34.31573 2.813376  -2.496653      4.036305 
1 1 1 1  29 15 o 18.94939 4.602650  4.093251       2.347226  6.230551       3.036544  0.9202552      3.699827  22.63246 6.414557  15.26632 6.602348  7.366142       9.205300 
1 1 1 1  29 16 o 29.05984 3.318804  9.618260       1.928508  9.674341       2.756699  9.564507       2.698864  29.11148 4.734728  29.00820 4.651900  0.1032848      6.637607 
1 1 1 1  29 17 o 35.29058 2.581424  14.08617       1.812900  12.46037       2.441199  16.08530       2.707012  32.98024 3.701003  37.60092 3.599663  -4.620678      5.162848 
1 1 1 1  30 0  o 19.03207 2.126632  3.834068       0.7228175 4.019982       1.212686  3.731622       0.9002028 19.22465 3.472840  18.83949 2.455533  0.000000       0.000000 
1 1 1 1  30 1  o 90.21528 0.9656090 81.44124       1.724585  81.37393       2.281796  81.53089       2.633755  90.17687 1.265178  90.25368 1.459085  -0.7681274E-01 1.931218 
1 1 1 1  30 2  o 177.9149 1.763086  318.0605       6.231406  311.6224       9.319280  323.2668       8.380383  176.2525 2.643729  179.5773 2.333363  -3.324783      3.526172 
1 1 1 1  30 3  o 188.9609 1.734424  357.9257       6.551915  364.6707       9.435398  351.6446       9.105044  190.6742 2.474220  187.2475 2.431285  3.426666       3.468849 
1 1 1 1  30 4  o 100.1371 1.080629  100.2451       2.147419  101.5650       3.255469  99.22850       2.857180  100.7127 1.616215  99.56149 1.434882  1.151215       2.161258 
1 1 1 1  30 5  f 101.9253 1.107523  104.0356       2.243532  103.8040       3.364637  104.2210       3.010488  101.8163 1.652308  102.0344 1.475232  -0.2181244     2.215047 
1 1 1 1  30 6  o 137.2367 1.442685  188.0169       3.889333  192.9614       6.140132  184.7037       5.026268  138.7071 2.213345  135.7664 1.851073  2.940674       2.885371 
1 1 1 1  30 7  o 50.27980 0.9137818 25.35850       0.9164715 26.18106       1.264058  24.44694       1.330680  51.14336 1.235799  49.41624 1.346399  1.727119       1.827564 
1 1 1 1  30 8  o 36.97499 1.270425  13.62876       0.8936382 13.94536       1.528046  13.46419       1.101679  37.28652 2.049060  36.66346 1.502421  0.6230621      2.540849 
1 1 1 1  30 9  o 65.56769 0.9505076 43.03841       1.246005  41.54129       1.739028  44.61777       1.786150  64.39619 1.350257  66.73917 1.338157  -2.342979      1.901015 
1 1 1 1  30 10 o 51.08380 1.412973  26.17499       1.437386  26.68062       2.143194  25.76162       1.937827  51.52140 2.079907  50.64619 1.913102  0.8752098      2.825946 
1 1 1 1  30 11 o 42.35938 1.098871  18.02555       0.9306339 18.05371       1.299859  17.99593       1.332997  42.39590 1.533000  42.32286 1.574796  0.7304764E-01  2.197742 
1 1 1 1  30 12 f 12.10812 2.937215  1.408822       0.7930721 1.109357       1.605495  1.505481       0.9121255 12.19768 4.679271  12.01856 3.551528  0.1791267      5.874430 
1 1 1 1  30 13 o 23.14258 4.093177  6.016420       1.614945  5.569608       3.760584  6.117453       1.788233  22.01107 7.310870  24.27408 3.683420  -2.263008      8.186355 
1 1 1 1  30 14 o 42.36922 2.595519  18.47215       2.173139  22.58328       3.380793  15.57752       2.836837  46.30336 3.650700  38.43507 3.690427  7.868282       5.191037 
1 1 1 1  30 15 o 20.03819 4.393008  4.865082       1.941436  4.556633       2.692534  5.199106       2.801943  19.43965 6.173647  20.63673 6.251412  -1.197083      8.786016 
1 1 1 1  30 16 o 18.67448 3.807409  4.496202       1.521810  5.148406       2.087508  3.756438       2.223225  20.28942 5.136820  17.05954 5.621257  3.229877       7.614818 
1 1 1 1  30 17 o 13.66519 4.207821  1.692478       1.989931  2.029498       3.833647  1.568184       2.328135  14.50757 6.472567  12.82282 5.378559  1.684755       8.415642 
1 1 1 1  31 0  o 65.29295 1.307019  41.55292       1.558513  39.86864       1.843387  45.77438       2.918368  63.07353 1.463050  67.51237 2.166259  0.000000       0.000000 
1 1 1 1  31 1  o 128.8918 1.901029  169.4361       4.010995  162.0526       8.590707  171.4944       4.535732  126.9284 3.384076  130.8553 1.733110  -3.926933      3.802058 
1 1 1 1  31 2  o 136.9834 1.382546  188.0171       3.748431  187.9299       5.727367  188.0825       4.957707  136.9367 2.091247  137.0302 1.808983  -0.9356689E-01 2.765092 
1 1 1 1  31 3  o 47.69372 0.7032430 22.75779       0.6707076 23.28069       0.9513271 22.24100       0.9457452 48.23864 0.9860635 47.14881 1.002936  1.089828       1.406486 
1 1 1 1  31 4  o 28.06677 1.072176  7.898083       0.6008199 7.402490       0.8527538 8.386612       0.8466544 27.19006 1.568135  28.94348 1.462600  -1.753422      2.144352 
1 1 1 1  31 5  o 80.57535 0.9196411 64.84541       1.480093  62.21755       2.030970  67.82178       2.161454  78.83907 1.288048  82.31163 1.312970  -3.472565      1.839282 
1 1 1 1  31 6  f 77.22501 1.123007  59.68089       1.730523  60.43206       2.541633  59.03171       2.362801  77.67397 1.636091  76.77605 1.538761  0.8979187      2.246014 
1 1 1 1  31 7  o 47.76996 1.228965  23.32746       1.080003  21.67381       1.921106  24.09159       1.305902  46.48672 2.066295  49.05321 1.331108  -2.566490      2.457931 
1 1 1 1  31 8  o 88.47298 1.006061  78.36745       1.779715  76.73055       2.482429  80.09852       2.552841  87.52335 1.418153  89.42261 1.427403  -1.899261      2.012122 
1 1 1 1  31 9  o 20.20716 1.528513  4.159039       0.5977688 3.886488       0.9590583 4.332186       0.7644171 19.64314 2.441205  20.77119 1.840090  -1.128054      3.057026 
1 1 1 1  31 10 o 58.26543 2.012808  34.44919       2.330236  34.22046       3.493502  34.63253       3.127668  58.04348 3.009384  58.48737 2.673798  -0.4438820     4.025616 
1 1 1 1  31 11 o 67.94161 1.039120  46.39010       1.409961  47.15943       1.952118  45.55103       2.038668  68.53954 1.424082  67.34368 1.513630  1.195862       2.078240 
1 1 1 1  31 12 o 59.16863 1.064352  35.19808       1.259020  35.48053       1.759955  34.90203       1.801829  59.41666 1.481028  58.92060 1.529032  0.4960632      2.128704 
1 1 1 1  31 13 o 27.93916 2.261101  8.059856       1.252220  9.587677       1.825068  6.700835       1.721298  30.49374 2.992529  25.38458 3.390440  5.109161       4.522202 
1 1 1 1  31 14 o 33.98474 4.281554  14.70277       2.649633  19.01835       3.464031  8.617604       4.113376  42.11474 4.112610  25.85474 7.510875  16.26001       8.563107 
1 1 1 1  31 15 o 34.55738 3.358064  13.54141       2.314941  13.63291       3.395787  13.46198       3.164119  34.51719 4.918980  34.59758 4.572746  -0.8038330E-01 6.716127 
1 1 1 1  31 16 o 22.05145 3.855634  6.402836       1.692766  6.369250       2.368304  6.437915       2.420411  22.03808 5.406676  22.06481 5.498319  -0.2672958E-01 7.711268 
1 1 1 1  31 17 o 13.05985 3.692044  1.668504       1.733346  -2.358168      3.137487  3.437403       2.079507  10.34834 5.000187  15.77135 5.433498  -5.423007      7.384089 
1 1 1 1  32 0  o 137.7632 2.233883  190.1786       5.784864  189.4443       7.067007  191.6700       10.07111  137.4539 2.572694  138.0725 3.652696  0.000000       0.000000 
1 1 1 1  32 1  o 12.10918 1.922343  1.525901       0.4527743 1.588099       0.6712986 1.473992       0.6132683 12.33347 2.786858  11.88488 2.648590  0.4485970      3.844686 
1 1 1 1  32 2  o 139.8885 1.411801  196.2778       3.914177  194.8509       5.937337  197.3746       5.205538  139.4177 2.129335  140.3592 1.854362  -0.9415436     2.823602 
1 1 1 1  32 3  o 39.63679 0.9689394 15.81064       0.6988387 15.52956       1.286103  15.92839       0.8324574 39.37617 1.633098  39.89741 1.043248  -0.5212402     1.937879 
1 1 1 1  32 4  o 39.52028 1.063084  15.45214       0.8076968 16.30696       1.359032  14.98532       1.004310  40.34863 1.684112  38.69193 1.297829  1.656696       2.126169 
1 1 1 1  32 5  o 26.05897 1.502976  6.953162       0.7280796 6.412395       1.267874  7.219229       0.8893356 25.27255 2.508400  26.84538 1.656404  -1.572830      3.005952 
1 1 1 1  32 6  o 78.45178 1.072440  61.46135       1.636817  60.86131       2.080752  62.43547       2.651134  77.96517 1.334411  78.93839 1.679242  -0.9732208     2.144880 
1 1 1 1  32 7  o 115.1181 1.172291  132.8143       2.699024  133.1844       3.814600  132.4433       3.819398  115.2792 1.654505  114.9570 1.661228  0.3221893      2.344582 
1 1 1 1  32 8  o 29.55253 1.150232  8.764509       0.6796482 8.901497       0.9548352 8.623826       0.9676278 29.78807 1.602714  29.31699 1.650285  0.4710789      2.300463 
1 1 1 1  32 9  o 12.20485 2.214797  1.604616       0.5647386 0.9648682      0.8428217 2.125885       0.7607857 10.14042 3.461065  14.26929 2.764475  -4.128879      4.429593 
1 1 1 1  32 10 o 31.03613 1.249026  9.766849       0.7682312 10.50874       1.045645  8.896707       1.132422  32.34148 1.616570  29.73079 1.904460  2.610691       2.498052 
1 1 1 1  32 11 o 22.44837 1.537729  5.092969       0.6893621 4.747098       0.9698198 5.446190       0.9800715 21.67102 2.237597  23.22573 2.109884  -1.554708      3.075459 
1 1 1 1  32 12 o 11.76563 2.712030  1.401428       0.7360108 1.202129       1.031369  1.608249       1.050652  11.13889 3.827602  12.39238 3.843162  -1.253488      5.424060 
1 1 1 1  32 13 o 34.71361 1.450342  12.32031       0.9959507 11.73562       1.502841  12.77820       1.329930  33.92766 2.214772  35.49955 1.873165  -1.571888      2.900683 
1 1 1 1  32 14 o 23.68214 4.220277  6.918643       2.075096  8.886315       2.822187  4.602847       3.061680  27.80840 5.265690  19.55587 6.596626  8.252529       8.440555 
1 1 1 1  32 15 o 17.88048 3.918140  4.019908       1.537430  4.315975       2.309493  3.784287       2.060293  18.35974 5.698775  17.40122 5.378777  0.9585133      7.836279 
1 1 1 1  32 16 o 17.45304 3.954569  4.140965       1.604606  4.935526       2.178781  3.199209       2.372025  19.30631 5.421271  15.59976 5.758844  3.706558       7.909138 
1 1 1 1  33 0  o 55.23221 1.031316  30.59237       1.137337  30.92081       1.601851  30.25847       1.615105  55.53326 1.444409  54.93116 1.472459  0.000000       0.000000 
1 1 1 1  33 1  o 79.44569 0.9012460 63.09029       1.416012  62.60921       1.864769  63.74547       2.176194  79.09392 1.178832  79.79747 1.363574  -0.7035522     1.802492 
1 1 1 1  33 2  o 95.28947 0.9480381 90.88499       1.806632  89.95720       2.536471  91.84032       2.573867  94.79616 1.337855  95.78280 1.343596  -0.9866409     1.896076 
1 1 1 1  33 3  o 88.00652 0.8821835 77.47375       1.549300  78.29070       2.273480  76.76541       2.116966  88.43678 1.285370  87.57626 1.208641  0.8605270      1.764367 
1 1 1 1  33 4  o 84.10948 1.049049  71.03539       1.739452  69.67651       2.684002  72.01944       2.284031  83.40368 1.609043  84.81528 1.346473  -1.411606      2.098097 
1 1 1 1  33 5  o 102.6506 1.180617  105.2749       2.382446  103.8964       3.086976  107.3053       3.746588  101.8411 1.515584  103.4601 1.810645  -1.618927      2.361235 
1 1 1 1  33 6  o 40.62087 1.144999  16.53483       0.9171626 16.53029       1.200712  16.54118       1.421087  40.62140 1.477931  40.62034 1.749230  0.1052856E-02  2.289997 
1 1 1 1  33 7  o 39.04083 0.9635084 15.27385       0.7522333 15.09309       1.053885  15.46158       1.074039  38.80571 1.357899  39.27594 1.367298  -0.4702301     1.927017 
1 1 1 1  33 8  o 33.25004 1.365236  11.30534       0.8382499 11.64348       1.015987  10.58439       1.483509  34.07433 1.490839  32.42574 2.287548  1.648586       2.730472 
1 1 1 1  33 9  o 34.82215 1.165300  12.13270       0.8004857 12.51378       1.247291  11.86582       1.043809  35.27167 1.768120  34.37263 1.518372  0.8990364      2.330601 
1 1 1 1  33 10 o 39.50748 1.049929  15.61346       0.8272389 14.90240       1.119792  16.46772       1.227381  38.52471 1.453343  40.49024 1.515651  -1.965530      2.099858 
1 1 1 1  33 11 o 15.46228 2.195343  2.529775       0.6551924 2.457044       0.9378957 2.599099       0.9156682 15.22013 3.184087  15.70442 3.023196  -0.4842920     4.390686 
1 1 1 1  33 12 o 53.19944 1.046632  28.37255       1.107965  29.92182       1.668841  27.15142       1.481612  54.47701 1.531693  51.92187 1.426771  2.555141       2.093265 
1 1 1 1  33 13 o 43.07028 2.414374  21.22478       1.571890  16.63866       3.485973  22.39525       1.761093  39.16806 4.450021  46.97250 1.874600  -7.804443      4.828748 
1 1 1 1  33 14 o 27.82492 1.757547  8.017190       0.9777671 7.753668       1.366626  8.293543       1.399503  27.35178 2.498241  28.29806 2.472789  -0.9462852     3.515095 
1 1 1 1  33 15 f 24.26042 3.174352  6.979773       1.481114  7.141219       2.162727  6.837178       2.032552  24.44393 4.592876  24.07691 4.383098  0.3670139      6.348705 
1 1 1 1  33 16 o 9.961418 3.206947  -0.4756740     1.437113  0.7424042      2.054611  -1.642436      2.010866  11.23939 4.891219  8.683447 4.148978  2.555943       6.413895 
1 1 1 1  34 0  o 72.65573 1.134631  52.89839       1.646757  54.04752       2.346085  51.78238       2.312021  73.43507 1.599075  71.87640 1.610128  0.000000       0.000000 
1 1 1 1  34 1  o 98.31866 0.9733559 96.76094       1.913533  97.70927       2.741084  95.85947       2.672507  98.78751 1.387364  97.84980 1.365617  0.9377136      1.946712 
1 1 1 1  34 2  o 148.0204 1.492947  219.8613       4.378417  220.6918       5.814591  218.7737       6.653980  148.3729 1.959452  147.6678 2.253023  0.7050781      2.985894 
1 1 1 1  34 3  f 93.32752 1.004092  87.22980       1.874132  86.67902       2.654571  87.77715       2.646295  93.03315 1.426680  93.62189 1.413288  -0.5887451     2.008183 
1 1 1 1  34 4  o 169.4790 1.995316  286.2766       6.254041  281.8480       7.501539  296.3706       11.32535  167.5486 2.238615  171.4095 3.303596  -3.860809      3.990632 
1 1 1 1  34 5  o 136.3261 1.601581  188.1651       4.192059  192.0873       5.270141  181.4085       6.917155  138.3680 1.904393  134.2843 2.575563  4.083694       3.203161 
1 1 1 1  34 6  o 105.7897 1.289958  112.1893       2.725124  121.2986       3.934731  103.7918       3.777868  109.9180 1.789848  101.6614 1.858065  8.256653       2.579915 
1 1 1 1  34 7  o 31.93111 1.102434  10.24583       0.7024410 9.882435       1.016967  10.57740       0.9714023 31.38478 1.620159  32.47745 1.495503  -1.092672      2.204868 
1 1 1 1  34 8  o 65.76387 0.9204765 43.36520       1.210299  41.95686       1.690281  44.84698       1.733792  64.66792 1.306893  66.85982 1.296587  -2.191895      1.840953 
1 1 1 1  34 9  o 41.48693 1.044319  17.35867       0.8565674 17.81531       1.137443  16.76046       1.301878  42.13424 1.349785  40.83963 1.593891  1.294601       2.088638 
1 1 1 1  34 10 o 44.19872 1.012353  19.64466       0.8929651 19.33357       1.300512  19.92214       1.228269  43.85990 1.482576  44.53753 1.378914  -0.6776352     2.024706 
1 1 1 1  34 11 o 31.17375 1.181644  9.788942       0.7354119 10.13750       1.079245  9.486815       1.004800  31.68509 1.703081  30.66240 1.638488  1.022690       2.363288 
1 1 1 1  34 12 o 9.930378 2.304840  0.6538504      0.6460035 -0.5252060     0.9032093 1.888696       0.9243308 6.679873 3.043941  13.18088 3.461729  -6.501011      4.609680 
1 1 1 1  34 13 o 36.30128 1.511173  13.46805       1.092942  13.28255       1.611093  13.62620       1.487590  36.03438 2.235494  36.56818 2.033995  -0.5338058     3.022345 
1 1 1 1  34 14 o 36.89904 2.547588  15.10741       1.447672  15.28600       1.613472  14.36998       3.278670  38.50089 2.095370  35.29719 4.644378  3.203701       5.095176 
1 1 1 1  34 15 o 32.15693 1.470893  10.77922       0.9451314 11.33106       1.340629  10.23395       1.332642  33.00583 2.030897  31.30803 2.128275  1.697794       2.941785 
1 1 1 1  35 0  o 63.08669 1.349777  40.78780       1.611726  42.76756       2.013927  37.26112       2.687944  65.31124 1.543708  60.86213 2.214624  0.000000       0.000000 
1 1 1 1  35 1  o 60.14907 0.7547691 36.18800       0.9075749 35.43563       1.260907  36.99684       1.307362  59.50117 1.059565  60.79697 1.075187  -1.295799      1.509538 
1 1 1 1  35 2  o 12.89076 2.043322  1.766350       0.5138475 1.453543       0.7632325 2.025683       0.6949393 11.80701 3.166270  13.97452 2.583678  -2.167513      4.086644 
1 1 1 1  35 3  o 47.81788 0.7363304 22.88625       0.7041115 22.92877       1.003964  22.84510       0.9877619 47.86126 1.048827  47.77450 1.033775  0.8675766E-01  1.472661 
1 1 1 1  35 4  o 13.83534 2.731701  1.874451       0.7236850 1.699995       0.8508145 2.330903       1.376227  12.72213 3.311969  14.94855 4.345069  -2.226417      5.463402 
1 1 1 1  35 5  o 84.45003 1.059063  71.62386       1.774264  70.60614       2.675228  72.42304       2.370666  83.89838 1.594326  85.00166 1.394482  -1.103279      2.118126 
1 1 1 1  35 6  o 47.17631 1.064311  22.04446       0.9586018 23.24501       1.637880  21.41896       1.182235  48.12162 1.701814  46.23100 1.278617  1.890617       2.128622 
1 1 1 1  35 7  o 40.52538 0.9463415 16.45597       0.7661729 16.96457       1.115607  16.00194       1.054073  41.11525 1.356683  39.93551 1.319720  1.179745       1.892683 
1 1 1 1  35 8  o 37.53823 1.081353  14.19380       0.7986788 13.92780       1.240374  14.38219       1.043877  37.22132 1.666214  37.85514 1.378778  -0.6338158     2.162706 
1 1 1 1  35 9  o 19.26208 1.593733  3.752284       0.6137545 3.617005       0.8625178 3.891044       0.8735472 18.90781 2.280851  19.61635 2.226580  -0.7085400     3.187466 
1 1 1 1  35 10 o 57.60156 0.9597142 33.23849       1.102781  34.91309       1.631954  31.83122       1.496030  58.92595 1.384750  56.27717 1.329162  2.648781       1.919428 
1 1 1 1  35 11 o 47.41902 1.005007  22.66431       0.9526414 22.34772       1.363334  22.96638       1.331700  47.08864 1.447625  47.74940 1.394467  -0.6607628     2.010015 
1 1 1 1  35 12 o 20.78338 3.590827  3.292264       1.042106  7.974832       3.179058  2.728521       1.103054  25.75859 6.229974  15.80816 3.572614  9.950427       7.181654 
1 1 1 1  35 13 o 22.23640 1.974031  5.191884       0.8746609 5.556536       1.219990  4.806216       1.254653  23.09442 2.641309  21.37838 2.934396  1.716043       3.948062 
1 1 1 1  35 14 o 10.16486 2.869678  0.7739218      0.8940117 1.183181       1.270977  0.3731213      1.257774  11.02713 4.182721  9.302593 3.930019  1.724541       5.739356 
1 1 1 1  35 15 o 46.80067 1.349299  22.72331       1.260274  23.27841       1.852007  22.24458       1.719908  47.28537 1.958330  46.31598 1.856712  0.9693909      2.698599 
1 1 1 1  36 0  o 8.351442 3.103801  1.026900       0.6808930 0.9091865      0.9624728 1.144837       0.9633840 7.946022 4.331915  8.756863 4.446217  0.000000       0.000000 
1 1 1 1  36 1  o 49.79190 0.8050632 24.89299       0.7949744 24.31912       1.197295  25.34546       1.063149  49.27217 1.214981  50.31164 1.056564  -1.039474      1.610126 
1 1 1 1  36 2  o 50.84170 0.8403094 25.97430       0.8440813 26.43659       1.115902  25.35606       1.290455  51.37936 1.085944  50.30404 1.282656  1.075321       1.680619 
1 1 1 1  36 3  o 64.53757 0.8280357 41.73071       1.058221  41.79291       1.402077  41.64838       1.613117  64.60107 1.085181  64.47406 1.250981  0.1270065      1.656071 
1 1 1 1  36 4  o 96.89420 1.145315  94.57819       2.204587  90.26094       3.269723  98.17674       2.985182  94.83815 1.723844  98.95026 1.508425  -4.112106      2.290630 
1 1 1 1  36 5  o 75.49709 1.111413  56.84011       1.589426  58.37162       2.744323  56.06709       1.949719  76.21310 1.800427  74.78107 1.303618  1.432022       2.222826 
1 1 1 1  36 6  o 43.25838 0.9063293 18.77502       0.7837467 18.05891       1.106186  19.49686       1.110598  42.42762 1.303615  44.08913 1.259492  -1.661514      1.812659 
1 1 1 1  36 7  o 10.23755 2.346185  1.038894       0.5541566 0.8459450      0.8071324 1.210954       0.7621889 9.638439 3.378857  10.83665 3.256021  -1.198215      4.692371 
1 1 1 1  36 8  o 65.45576 1.000610  43.07699       1.294609  43.32333       1.708241  42.74459       1.984331  65.69825 1.300066  65.21326 1.521416  0.4849854      2.001220 
1 1 1 1  36 9  o 7.093720 2.158875  -0.1674178     0.5786946 -0.6673545     0.8296496 0.3062887      0.8075918 6.156896 2.848232  8.030545 3.245080  -1.873650      4.317750 
1 1 1 1  36 10 o 30.89438 1.172141  9.683297       0.7205364 8.987933       1.047601  10.30757       0.9926063 29.81854 1.756627  31.97023 1.552392  -2.151686      2.344282 
1 1 1 1  36 11 o 33.10239 1.134089  11.08654       0.7491341 12.02106       1.065458  10.17287       1.053515  34.49617 1.544313  31.70863 1.661243  2.787540       2.268178 
1 1 1 1  36 12 o 25.88283 1.675377  6.862723       0.8640291 7.188200       1.289303  6.597387       1.164109  26.41599 2.440384  25.34968 2.296102  1.066307       3.350754 
1 1 1 1  36 13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 1  36 14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 1  37 0  o 5.985319 2.785526  -0.8106134E-01 0.7953935 0.2071812      0.9472222 -0.7702948     1.464725  6.024254 3.799323  5.946384 4.074527  0.000000       0.000000 
1 1 1 1  37 1  o 24.15654 1.076004  5.866278       0.5183999 5.593097       0.7502906 6.115819       0.7170920 23.61406 1.588653  24.69902 1.451661  -1.084967      2.152007 
1 1 1 1  37 2  o 61.68816 0.9548629 37.90408       1.110318  37.43861       1.355495  38.85324       1.935645  61.13942 1.108528  62.23690 1.555062  -1.097477      1.909726 
1 1 1 1  37 3  o 52.65919 0.8190387 27.59520       0.8474603 26.80635       1.093203  28.78316       1.341544  51.73149 1.056613  53.58690 1.251746  -1.855415      1.638077 
1 1 1 1  37 4  o 25.58496 1.260270  6.611535       0.6421759 6.182652       0.9312002 7.000473       0.8867754 24.78209 1.878777  26.38782 1.680274  -1.605736      2.520540 
1 1 1 1  37 5  o 71.78824 0.9126083 51.63744       1.309584  49.51029       1.821033  53.91586       1.884669  70.25770 1.295967  73.31878 1.285257  -3.061081      1.825217 
1 1 1 1  37 6  o 42.24969 0.9109684 17.87223       0.7682458 18.44315       1.128979  17.37988       1.048416  42.87384 1.316629  41.62555 1.259342  1.248295       1.821937 
1 1 1 1  37 7  o 49.68157 1.003282  24.84227       0.9717003 24.57003       1.554486  25.01687       1.244893  49.43247 1.572333  49.93067 1.246622  -0.4981956     2.006563 
1 1 1 1  37 8  o 24.98048 1.294270  6.304376       0.6452974 6.668609       0.9042026 5.926312       0.9212119 25.72528 1.757420  24.23567 1.900529  1.489605       2.588539 
1 1 1 1  37 9  o 50.88971 0.9530597 25.94237       0.9670343 27.53349       1.437980  24.62866       1.306624  52.30140 1.374705  49.47803 1.320408  2.823364       1.906119 
1 1 1 1  37 10 o 43.07413 0.9919311 18.66224       0.8534951 19.63783       1.244578  17.79612       1.172677  44.13257 1.410044  42.01570 1.395523  2.116871       1.983862 
1 1 1 1  37 11 o 35.36282 2.657336  13.98879       1.060547  12.34486       3.394568  14.16660       1.116433  33.27080 5.101423  37.45484 1.490372  -4.184036      5.314671 
1 1 1 1  37 12 o 23.91088 1.780479  5.938838       0.8479929 5.248706       1.174895  6.689298       1.225170  22.42478 2.619636  25.39698 2.412039  -2.972206      3.560959 
1 1 1 1  37 13 o 28.05828 4.626646  0.000000       0.000000  ?              ?         9.470720       2.596314  ?        ?         28.05828 4.626646  ?              ?        
1 1 1 1  37 14 o 25.62935 1.885797  7.155984       0.9515632 6.007406       1.376834  8.206284       1.316612  23.44171 2.936718  27.81699 2.366561  -4.375278      3.771594 
1 1 1 1  38 0  o 8.401616 3.004157  0.9898241      0.6731789 0.4575641      0.9547630 1.516008       0.9492981 6.606742 4.001567  10.19649 4.481885  0.000000       0.000000 
1 1 1 1  38 1  o 50.75331 1.250726  28.09729       1.030019  29.94432       1.179411  22.16046       2.114492  54.66033 1.078855  46.84628 2.256841  7.814049       2.501451 
1 1 1 1  38 2  o 86.78827 0.9844579 75.68510       1.691646  76.21832       2.243699  74.98273       2.575087  87.16604 1.287026  86.41050 1.490031  0.7555389      1.968916 
1 1 1 1  38 3  o 16.28956 1.594062  2.658066       0.5132634 2.555687       0.6707491 2.802708       0.7972632 15.92324 2.106195  16.65588 2.393339  -0.7326355     3.188123 
1 1 1 1  38 4  o 38.07798 0.9499445 14.55328       0.7227916 14.43799       1.042206  14.66011       1.003269  37.92967 1.373866  38.22628 1.312276  -0.2966156     1.899889 
1 1 1 1  38 5  o 78.26247 0.9511784 61.46153       1.488664  61.78534       2.123540  61.14862       2.087500  78.46350 1.353203  78.06145 1.337088  0.4020538      1.902357 
1 1 1 1  38 6  o 62.16217 0.9971453 38.64668       1.202050  39.50732       1.965705  38.13261       1.519206  62.67937 1.568064  61.64498 1.232222  1.034386       1.994291 
1 1 1 1  38 7  o 25.28337 1.362398  6.486228       0.6819318 6.717516       0.9119685 6.192883       1.027050  25.81613 1.766276  24.75061 2.074797  1.065519       2.724797 
1 1 1 1  38 8  o 28.05906 1.269098  7.815331       0.7051985 9.475553       1.079025  6.577475       0.9317157 30.61835 1.762056  25.49976 1.826910  5.118586       2.538197 
1 1 1 1  38 9  o 57.57899 0.9582317 33.37606       1.103064  32.48502       1.534765  34.32813       1.586456  56.78584 1.351363  58.37214 1.358915  -1.586304      1.916463 
1 1 1 1  38 10 o 18.83677 2.473486  4.045479       0.7591203 3.324063       1.549825  4.273187       0.8707215 17.19767 4.466738  20.47586 2.126214  -3.278198      4.946972 
1 1 1 1  38 11 f 45.39711 1.259278  20.97084       1.142185  22.34394       1.643271  19.68742       1.588699  46.84570 1.753919  43.94851 1.807455  2.897194       2.518556 
1 1 1 1  38 12 o 23.15172 1.873248  5.666487       0.8669884 5.497203       1.228618  5.834394       1.223611  22.78492 2.696121  23.51851 2.601378  -0.7335930     3.746497 
1 1 1 1  38 13 o 51.04411 1.319931  26.90593       1.347278  27.35403       1.926497  26.47699       1.884864  51.45529 1.872010  50.63294 1.861302  0.8223457      2.639862 
1 1 1 1  39 0  o 14.74391 4.022454  2.629661       1.023715  2.629661       1.023715  2.629661       1.023715  14.74391 4.022454  14.74391 4.022454  0.000000       0.000000 
1 1 1 1  39 1  o 51.53701 0.7639663 26.61872       0.7874256 26.46476       1.108196  26.77573       1.119059  51.38672 1.078290  51.68729 1.082529  -0.3005714     1.527933 
1 1 1 1  39 2  o 66.05724 0.8553268 43.82911       1.123644  43.06667       1.672590  44.45624       1.516935  65.52228 1.276352  66.59219 1.138973  -1.069916      1.710654 
1 1 1 1  39 3  o 56.39863 0.8880467 31.88968       1.001429  32.73360       1.435601  31.08981       1.397631  57.12494 1.256545  55.67232 1.255230  1.452625       1.776093 
1 1 1 1  39 4  o 62.10650 0.8867846 38.66472       1.099323  39.33808       1.611989  38.07929       1.503073  62.60567 1.287415  61.60733 1.219881  0.9983368      1.773569 
1 1 1 1  39 5  o 16.98675 1.654534  2.927928       0.5596656 2.605044       0.7883177 3.256056       0.7946942 16.02949 2.458962  17.94402 2.214371  -1.914532      3.309068 
1 1 1 1  39 6  o 35.02181 1.009469  12.21607       0.7032213 13.51002       1.064458  11.21398       0.9367484 36.64806 1.452270  33.39555 1.402505  3.252510       2.018938 
1 1 1 1  39 7  o 37.51160 0.9883413 14.16925       0.7411594 14.06735       1.061827  14.26606       1.035003  37.37591 1.420470  37.64728 1.374606  -0.2713661     1.976683 
1 1 1 1  39 8  o 38.43773 1.015279  14.90145       0.7802621 14.67972       1.111776  15.11666       1.095322  38.15117 1.457067  38.72430 1.414257  -0.5731354     2.030558 
1 1 1 1  39 9  o 13.99451 2.619280  2.281537       0.7219998 1.539986       1.372903  2.565026       0.8488615 12.45948 4.402845  15.52954 2.838567  -3.070065      5.238560 
1 1 1 1  39 10 o 28.64647 1.367764  8.393723       0.7669337 8.281077       1.210828  8.469194       0.9910910 28.42420 2.129925  28.86874 1.716547  -0.4445419     2.735528 
1 1 1 1  39 11 o 18.93950 2.198648  3.946726       0.7967367 4.803806       1.123650  3.080103       1.129888  21.35921 2.630364  16.51979 3.523833  4.839417       4.397296 
1 1 1 1  39 12 o 25.28232 6.151236  0.000000       0.000000  ?              ?         9.156598       3.085076  ?        ?         25.28232 6.151236  ?              ?        
1 1 1 1  39 13 o 24.26828 1.805339  6.334350       0.8683347 5.387661       1.222083  7.299634       1.234026  22.30699 2.739237  26.22957 2.352356  -3.922583      3.610678 
1 1 1 1  40 0  f 63.29865 1.113148  40.20675       1.406471  41.94398       2.027477  38.59525       1.952729  64.61820 1.570873  61.97909 1.577578  0.000000       0.000000 
1 1 1 1  40 1  o 37.09814 0.9351354 13.97061       0.6754371 13.10560       1.068310  14.54665       0.8717951 36.11251 1.479141  38.08376 1.144576  -1.971245      1.870271 
1 1 1 1  40 2  o 34.52754 1.091105  11.71479       0.6987299 12.71017       1.272446  11.28507       0.8360600 35.52133 1.791102  33.53375 1.246595  1.987579       2.182211 
1 1 1 1  40 3  o 58.91183 0.8936018 34.73597       1.051391  32.81781       1.442575  36.90937       1.535562  57.18228 1.261383  60.64138 1.266101  -3.459095      1.787204 
1 1 1 1  40 4  o 13.01697 2.242986  1.794130       0.6068618 0.9884934      0.8461350 2.647544       0.8708636 10.15726 3.467862  15.87669 2.845679  -5.719425      4.485973 
1 1 1 1  40 5  o 12.59885 2.264155  1.701751       0.5740321 1.918707       0.8161967 1.489402       0.8074814 13.38428 3.106333  11.81342 3.294887  1.570856       4.528309 
1 1 1 1  40 6  o 42.54687 0.9860581 18.20016       0.8369756 17.86300       1.139463  18.59523       1.233439  42.12824 1.352375  42.96550 1.435383  -0.8372574     1.972116 
1 1 1 1  40 7  o 24.15318 1.418015  6.108298       0.6564996 4.185594       0.9365816 7.965497       0.9204890 20.23758 2.313966  28.06878 1.639702  -7.831203      2.836030 
1 1 1 1  40 8  o 19.24017 2.013348  3.662982       0.7241407 4.304015       1.317493  3.385499       0.8668144 20.29816 3.245349  18.18217 2.383694  2.115997       4.026697 
1 1 1 1  40 9  o 58.99288 0.9995375 35.13301       1.178642  34.11767       1.633556  36.23557       1.702270  58.10817 1.405616  59.87759 1.421458  -1.769417      1.999075 
1 1 1 1  40 10 o 9.310627 2.486453  0.3981365      0.7375746 -0.8043396     1.060860  1.523280       1.026180  6.840034 3.185866  11.78122 3.818383  -4.941188      4.972906 
1 1 1 1  40 11 o 20.39660 3.234052  6.502581       1.140027  7.253015       1.245053  2.609035       2.835987  26.19844 2.376197  14.59477 6.015818  11.60367       6.468105 
1 1 1 1  40 12 o 40.79661 1.971055  17.33331       1.608247  17.33331       1.608247  ?              ?         40.79661 1.971055  ?        ?         ?              ?        
1 1 1 1  41 0  o 40.47778 1.308919  16.11421       1.007076  15.14541       1.234763  18.03914       1.740501  38.75346 1.598991  42.20208 2.072753  0.000000       0.000000 
1 1 1 1  41 1  o 92.02702 0.9512205 85.10416       1.750680  85.49613       2.489931  84.72093       2.461976  92.23505 1.349775  91.81900 1.340668  0.4160461      1.902441 
1 1 1 1  41 2  o 10.79613 2.223990  1.156337       0.5221517 1.707510       0.7986994 0.7449427      0.6900303 12.63458 3.164597  8.957691 3.125678  3.676888       4.447980 
1 1 1 1  41 3  o 51.75007 0.9205379 26.93076       0.9526070 26.76007       1.333649  27.10856       1.361152  51.58474 1.292678  51.91540 1.310932  -0.3306618     1.841076 
1 1 1 1  41 4  o 33.37498 1.812019  10.57262       0.9016135 12.68288       2.293243  10.18679       0.9805799 34.96456 3.279382  31.78539 1.542501  3.179171       3.624039 
1 1 1 1  41 5  o 13.80991 2.764227  2.092912       0.8067859 1.702064       1.192802  2.422505       1.095352  12.72379 4.116018  14.89604 3.690827  -2.172258      5.528454 
1 1 1 1  41 6  o 24.93275 1.500515  6.428715       0.7207085 5.957950       1.164793  6.720748       0.9174074 24.11329 2.415251  25.75222 1.781220  -1.638927      3.001030 
1 1 1 1  41 7  o 20.43209 1.539184  4.295320       0.6191244 5.179110       0.8789738 3.425071       0.8722133 22.57673 1.946637  18.28744 2.384733  4.289288       3.078367 
1 1 1 1  41 8  o 44.29740 0.9939931 19.81892       0.8801872 19.53945       1.222319  20.11992       1.268511  43.97843 1.389680  44.61637 1.421576  -0.6379395     1.987986 
1 1 1 1  41 9  o 40.87012 1.165236  17.13107       0.9342390 16.32538       1.451002  17.70157       1.220995  39.96526 1.815330  41.77499 1.461395  -1.809731      2.330472 
1 1 1 1  41 10 o 24.53845 2.972321  11.01022       1.227986  13.50250       1.372381  1.001030       2.750270  36.18640 1.896266  12.89050 5.634087  23.29590       5.944641 
1 1 1 1  41 11 o 44.13169 1.415860  20.25433       1.249219  20.63898       1.755371  19.85962       1.778174  44.58447 1.968590  43.67891 2.035506  0.9055519      2.831719 
1 1 1 1  42 0  o 71.17197 1.169304  50.98119       1.662354  51.17329       2.342080  50.78617       2.359869  71.30989 1.644127  71.03403 1.663109  0.000000       0.000000 
1 1 1 1  42 1  o 61.36415 0.7871584 37.76634       0.9653250 39.28443       1.398754  36.38577       1.333905  62.53868 1.118311  60.18963 1.108085  2.349049       1.574317 
1 1 1 1  42 2  f 110.7351 1.189485  123.6033       2.601503  122.0679       3.410608  125.7395       4.022910  110.0004 1.550270  111.4698 1.804485  -1.469330      2.378971 
1 1 1 1  42 3  o 49.83470 1.192919  25.39799       1.086705  24.38796       1.969512  25.84007       1.303002  48.99948 2.009728  50.66993 1.285775  -1.670452      2.385838 
1 1 1 1  42 4  o 16.70814 2.124578  3.002667       0.6594963 3.151061       0.8269541 2.743377       1.093115  17.54921 2.356101  15.86707 3.536116  1.682142       4.249156 
1 1 1 1  42 5  o 39.36296 1.154896  15.67871       0.8643601 15.69685       1.068901  15.64441       1.469253  39.46512 1.354235  39.26080 1.871145  0.2043190      2.309792 
1 1 1 1  42 6  o 41.65697 0.9551246 17.47884       0.7951876 17.83186       1.150567  17.15603       1.100250  42.05508 1.367929  41.25885 1.333350  0.7962303      1.910249 
1 1 1 1  42 7  o 47.09341 0.9624814 22.35628       0.9054435 23.53117       1.320017  21.31228       1.244315  48.25690 1.367697  45.92992 1.354579  2.326981       1.924963 
1 1 1 1  42 8  o 21.63515 1.760995  4.875186       0.7291322 4.887127       1.220145  4.868554       0.9093574 21.52655 2.834046  21.74376 2.091077  -0.2172108     3.521991 
1 1 1 1  42 9  o 20.06394 3.459563  5.919713       1.152254  6.355233       1.230162  2.804367       3.290112  24.57512 2.502860  15.55276 6.450582  9.022359       6.919127 
1 1 1 1  42 10 o 32.29596 1.551049  10.88897       1.000131  11.79208       1.438824  10.04468       1.391175  33.62409 2.139574  30.96784 2.246162  2.656252       3.102099 
1 1 1 1  43 0  o 23.83572 1.589210  5.912051       0.7403467 6.125500       1.006349  5.660248       1.093031  24.37494 2.093912  23.29650 2.391209  0.000000       0.000000 
1 1 1 1  43 1  o 23.49929 1.125990  5.570327       0.5286463 5.322362       0.7279077 5.847096       0.7690229 22.94800 1.585994  24.05058 1.598761  -1.102585      2.251980 
1 1 1 1  43 2  o 21.12818 1.526167  4.501432       0.6292498 6.029643       0.9438686 3.278834       0.8442314 24.36054 1.937290  17.89582 2.358738  6.464716       3.052333 
1 1 1 1  43 3  o 41.30624 0.9684993 17.17338       0.7994373 17.80308       1.159852  16.60349       1.103409  42.02407 1.379985  40.58842 1.359266  1.435654       1.936999 
1 1 1 1  43 4  o 20.48066 2.300598  4.913146       0.7941573 5.591640       0.9571632 3.414183       1.422683  23.43658 2.042028  17.52474 4.123241  5.911840       4.601195 
1 1 1 1  43 5  o 46.26065 1.115219  21.77249       1.022349  22.56825       1.372017  20.77906       1.532978  47.25899 1.451594  45.26232 1.693437  1.996674       2.230438 
1 1 1 1  43 6  o 19.71812 1.997919  3.971541       0.7536495 3.733591       0.9272504 4.434701       1.293658  18.98455 2.442118  20.45169 3.162717  -1.467136      3.995838 
1 1 1 1  43 7  o 8.192331 2.436860  0.2087531      0.6923109 0.6003004      0.8362367 -0.6442862     1.234303  8.698487 3.367926  7.686176 3.522814  1.012311       4.873720 
1 1 1 1  43 8  o 22.82397 3.145443  7.374229       1.130940  8.280770       1.279004  4.124786       2.421489  28.15565 2.271309  17.49229 5.866550  10.66336       6.290887 
1 1 1 1  43 9  o 57.00006 1.367208  33.62317       1.558592  33.90297       2.209603  33.34610       2.198800  57.23943 1.930140  56.76069 1.936903  0.4787331      2.734417 
1 1 1 1  44 0  o 28.43760 1.410738  8.272804       0.7938608 8.195889       1.100597  8.356223       1.146166  28.30828 1.963033  28.56693 2.026630  0.000000       0.000000 
1 1 1 1  44 1  o 15.85569 1.736900  2.570358       0.5412315 2.646810       0.8529564 2.518829       0.7002667 16.01540 2.662926  15.69598 2.230719  0.3194113      3.473800 
1 1 1 1  44 2  o 50.81887 0.7912841 25.93437       0.8033513 25.07445       1.104775  26.89929       1.170273  49.92984 1.106328  51.70790 1.131619  -1.778065      1.582568 
1 1 1 1  44 3  o 59.95184 1.006243  36.30295       1.191380  36.18508       1.565029  36.46539       1.837252  59.88574 1.306679  60.01794 1.530585  -0.1322060     2.012486 
1 1 1 1  44 4  o 10.80787 2.498701  1.223080       0.6393054 0.8179095      0.9369911 1.575987       0.8744721 9.643384 3.607535  11.97235 3.458281  -2.328964      4.997401 
1 1 1 1  44 5  o 43.51485 1.160303  19.29328       0.9832817 19.16202       1.577601  19.37666       1.257391  43.30606 1.821455  43.72363 1.437885  -0.4175644     2.320606 
1 1 1 1  44 6  o 30.03377 1.209826  9.234448       0.7266988 9.240618       1.024735  9.228209       1.030705  30.04617 1.705267  30.02137 1.716619  0.2479935E-01  2.419652 
1 1 1 1  44 7  o 25.63791 1.509531  6.761177       0.7478030 7.306174       1.246169  6.454485       0.9348253 26.30313 2.368860  24.97269 1.871695  1.330442       3.019063 
1 1 1 1  44 8  o 17.00490 2.383729  3.292933       0.7812689 3.438974       1.082323  3.134049       1.128911  17.50127 3.212078  16.50854 3.522953  0.9927330      4.767457 
1 1 1 1  45 0  o 85.87009 1.677942  74.63453       2.652245  73.78466       3.179605  76.57839       4.808726  85.38476 1.863904  86.35542 2.790666  0.000000       0.000000 
1 1 1 1  45 1  o 52.80536 0.8038517 28.07196       0.8482407 27.28170       1.170688  28.94539       1.230751  52.02829 1.125050  53.58243 1.148465  -1.554146      1.607703 
1 1 1 1  45 2  o 37.09391 0.9419477 13.84750       0.6956643 13.24094       0.9327795 14.60772       1.044270  36.19650 1.288494  37.99133 1.374353  -1.794830      1.883895 
1 1 1 1  45 3  o 30.22822 1.253738  9.281849       0.7557489 10.14807       1.120189  8.558181       1.023874  31.51359 1.777310  28.94285 1.768786  2.570742       2.507476 
1 1 1 1  45 4  o 12.67869 2.496019  1.835384       0.6642334 1.502700       0.9601295 2.140771       0.9198973 11.59491 3.687038  13.76248 3.365440  -2.167578      4.992037 
1 1 1 1  45 5  o 53.59792 1.001549  29.17416       1.071905  29.75520       1.566852  28.66299       1.469621  54.07875 1.448676  53.11709 1.383379  0.9616623      2.003097 
1 1 1 1  45 6  o 35.45139 1.260776  12.81262       0.8666313 13.72083       1.430096  12.28554       1.089460  36.30328 1.969651  34.59949 1.574388  1.703789       2.521552 
1 1 1 1  45 7  o 28.90057 1.534288  8.791868       0.8802947 8.344122       1.304219  9.166536       1.193046  28.12813 2.318353  29.67301 2.010321  -1.544880      3.068575 
1 1 1 1  46 0  o 33.00333 1.344969  11.16147       0.8810443 10.71261       1.244610  11.61232       1.247364  32.31573 1.940215  33.69092 1.863152  0.000000       0.000000 
1 1 1 1  46 1  o 8.954823 2.302843  0.5799588      0.5616298 0.5790287E-01  0.7306527 1.333859       0.8780305 6.909415 2.959814  11.00023 3.528717  -4.090817      4.605686 
1 1 1 1  46 2  o 24.97149 1.328569  6.396061       0.6513171 6.318585       0.8424034 6.511209       1.026983  24.84874 1.695062  25.09425 2.046252  -0.2455082     2.657138 
1 1 1 1  46 3  o 41.84840 1.009824  17.85001       0.8442394 16.77692       1.186568  18.95017       1.201441  40.55508 1.462909  43.14172 1.392435  -2.586636      2.019648 
1 1 1 1  46 4  o 11.43249 2.542788  1.513235       0.6506204 1.371599       0.9300638 1.648969       0.9104811 10.97414 3.635782  11.89084 3.555863  -0.9167013     5.085575 
1 1 1 1  46 5  o 7.802876 2.327547  0.2238875      0.6220875 0.2470074      0.8629978 0.1988793      0.8975481 7.797987 3.272947  7.807764 3.310243  -0.9777069E-02 4.655093 
1 1 1 1  46 6  o 10.39710 2.755998  1.109604       0.7809922 0.8812469      1.124617  1.322315       1.085406  9.864626 3.885617  10.92957 3.909486  -1.064942      5.511996 
1 1 1 1  47 0  o 37.35450 1.363512  14.38363       1.004959  13.64709       1.492351  14.99476       1.359388  36.40020 2.063806  38.30880 1.782517  0.000000       0.000000 
1 1 1 1  47 1  o 22.21951 1.603211  5.197908       0.6827216 5.100309       1.131588  5.253769       0.8560865 21.90059 2.583465  22.53842 1.899171  -0.6378269     3.206422 
1 1 1 1  47 2  o 37.11065 0.9382560 14.02650       0.6949098 14.76944       0.9711276 13.24690       0.9948018 38.14364 1.272988  36.07766 1.378695  2.065975       1.876512 
1 1 1 1  47 3  o 28.89391 1.224931  8.654083       0.7028680 9.536439       0.9772655 7.708571       1.011636  30.49030 1.602584  27.29752 1.852982  3.192778       2.449861 
1 1 1 1  47 4  o 43.97698 1.036647  19.76272       0.9111631 20.70651       1.314904  18.89090       1.263775  44.98889 1.461365  42.96507 1.470701  2.023819       2.073294 
1 1 1 1  48 0  o 38.34069 1.509948  15.03920       1.130669  14.37199       1.456833  16.04988       1.793026  37.37198 1.960504  39.30941 2.296998  0.000000       0.000000 
1 1 1 1  48 1  o 23.54985 1.339260  5.790440       0.6275163 5.383323       0.9117351 6.156884       0.8649930 22.70442 2.007836  24.39527 1.772871  -1.690844      2.678521 
1 1 1 2  0  0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 2  0  1  o 158.8443 2.033397  252.4053       6.450739  246.9475       8.925916  258.3726       9.333150  157.0488 2.843848  160.6398 2.907119  0.000000       0.000000 
1 1 1 2  0  2  o 12.68201 1.036056  1.646538       0.2545652 1.419497       0.3374381 1.946431       0.3878153 11.63559 1.489290  13.72844 1.440715  0.000000       0.000000 
1 1 1 2  0  3  o 40.71338 0.7602935 16.56343       0.6172110 15.70069       0.8456877 17.54675       0.9028499 39.58025 1.070051  41.84650 1.080359  0.000000       0.000000 
1 1 1 2  0  4  o 315.6497 4.996803  975.0438       28.74218  1057.869       53.91007  942.1510       33.97339  324.6306 8.315387  306.6687 5.543148  0.000000       0.000000 
1 1 1 2  0  5  f 189.6874 3.009682  358.9189       10.66629  355.7124       12.93776  365.7231       18.84627  188.4507 3.435213  190.9241 4.942879  0.000000       0.000000 
1 1 1 2  0  6  o 547.9670 7.014817  3018.586       76.82037  3009.031       108.2873  3028.267       108.9969  547.0981 9.903766  548.8359 9.937104  0.000000       0.000000 
1 1 1 2  0  7  o 238.1205 3.067279  567.8751       14.59600  564.6119       20.51255  571.2219       20.77365  237.4282 4.322937  238.8128 4.352588  0.000000       0.000000 
1 1 1 2  0  8  o 313.3907 5.698106  983.9695       35.68830  983.9695       35.68830  983.9695       35.68830  313.3907 5.698106  313.3907 5.698106  0.000000       0.000000 
1 1 1 2  0  9  o 332.6836 6.049300  1109.138       40.22034  1109.138       40.22034  1109.138       40.22034  332.6836 6.049300  332.6836 6.049300  0.000000       0.000000 
1 1 1 2  0  10 o 348.9617 4.490695  1221.191       31.31683  1215.037       44.02584  1227.495       44.55629  348.0743 6.328874  349.8490 6.372654  0.000000       0.000000 
1 1 1 2  0  11 o 188.2747 3.074791  353.8695       10.87716  360.7001       19.00706  350.5432       13.26377  189.5213 5.022301  187.0281 3.548781  0.000000       0.000000 
1 1 1 2  0  12 o 12.71265 5.299862  1.147666       1.976206  0.2813022      2.267958  3.880153       4.027763  9.044164 5.785725  16.38113 8.881416  0.000000       0.000000 
1 1 1 2  0  13 o 8.323703 4.017476  -1.274079      1.857167  -1.669141      2.333703  -0.5917907     3.066878  7.153560 4.968914  9.493845 6.314297  0.000000       0.000000 
1 1 1 2  0  14 o 85.18930 2.060490  72.62682       3.441818  74.77423       5.423417  71.17876       4.453567  86.20280 3.154952  84.17580 2.651180  0.000000       0.000000 
1 1 1 2  0  15 o 160.7535 2.292489  259.6184       7.359993  262.9995       10.28588  256.0709       10.53582  161.8407 3.180520  159.6664 3.302470  0.000000       0.000000 
1 1 1 2  0  16 o 13.16661 5.965577  -0.5263234     2.514264  -1.554525      2.755455  4.587553       6.145104  8.058222 5.539666  18.27501 10.56714  0.000000       0.000000 
1 1 1 2  0  17 o 42.74577 3.230321  18.74125       2.537006  18.07730       3.074096  20.15927       4.492531  41.86115 3.727775  43.63041 5.276702  0.000000       0.000000 
1 1 1 2  0  18 o 13.29116 5.591874  0.2845033      2.530965  -1.943877      3.027017  5.461970       4.614014  8.167858 5.672244  18.41446 9.638560  0.000000       0.000000 
1 1 1 2  0  19 o 15.79925 6.791815  2.454151       2.686883  1.838064       2.872260  6.770088       7.602222  11.80590 7.043270  19.79260 11.61496  0.000000       0.000000 
1 1 1 2  0  20 o 17.39727 6.222147  4.885650       2.478862  4.373631       2.935318  6.158741       4.628515  16.28613 7.841043  18.50841 9.663257  0.000000       0.000000 
1 1 1 2  0  21 o 9.060932 6.217709  -0.9244605     3.437758  -0.9244605     3.437758  -0.9244605     3.437758  9.060932 6.217709  9.060932 6.217709  0.000000       0.000000 
1 1 1 2  0  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 2  1  0  o 188.4256 3.405486  355.4517       12.79951  366.6744       18.66335  345.4861       17.58706  191.2272 4.886962  185.6240 4.744149  0.000000       0.000000 
1 1 1 2  1  1  o 187.4480 1.691709  350.4725       6.327836  337.2430       8.607143  366.0339       9.334918  183.6108 2.343856  191.2851 2.440053  -7.674377      3.383418 
1 1 1 2  1  2  o 402.8245 3.632272  1624.184       29.25313  1597.738       40.72334  1652.380       42.04883  399.4423 5.097525  406.2067 5.175792  -6.764374      7.264543 
1 1 1 2  1  3  o 110.9589 1.108196  122.8141       2.426215  121.2316       3.171306  125.0476       3.767601  110.1001 1.440192  111.8176 1.684709  -1.717476      2.216393 
1 1 1 2  1  4  o 289.4554 3.023232  838.3812       17.49739  851.2609       25.09024  826.1868       24.41372  291.6172 4.301914  287.2938 4.248912  4.323395       6.046463 
1 1 1 2  1  5  o 93.23108 0.9874718 86.60518       1.814414  88.85815       2.833803  85.03986       2.362070  94.25320 1.503293  92.20896 1.280825  2.044235       1.974944 
1 1 1 2  1  6  o 320.3285 2.918298  1027.417       18.69430  1043.499       26.66983  1011.882       26.21160  322.7919 4.131118  317.8651 4.123071  4.926819       5.836596 
1 1 1 2  1  7  o 106.7555 1.223405  112.7541       2.590143  123.2503       3.986938  105.0890       3.407064  111.0070 1.795805  102.5041 1.661916  8.502884       2.446811 
1 1 1 2  1  8  o 335.3231 3.513943  1125.856       23.56511  1120.546       33.14368  1131.285       33.51156  334.5249 4.953844  336.1213 4.985039  -1.596436      7.027886 
1 1 1 2  1  9  o 472.3109 4.935823  2237.274       46.61942  2257.552       66.54392  2217.727       65.33239  474.4056 7.013400  470.2161 6.947060  4.189545       9.871647 
1 1 1 2  1  10 o 367.5726 3.336688  1352.785       24.51324  1384.683       35.45573  1323.575       33.92857  371.7117 4.769251  363.4336 4.667782  8.278168       6.673376 
1 1 1 2  1  11 o 154.7715 1.963954  238.4164       5.898008  245.7173       9.651355  234.0647       7.451231  156.6281 3.080979  152.9150 2.436397  3.713074       3.927908 
1 1 1 2  1  12 o 87.72758 1.353367  78.50886       2.312164  84.81173       3.023083  69.62497       3.589066  92.06210 1.641872  83.39306 2.151898  8.669044       2.706733 
1 1 1 2  1  13 o 49.64748 1.563243  24.51043       1.535031  25.84361       2.379085  23.55956       2.009209  50.79091 2.342038  48.50405 2.071177  2.286861       3.126486 
1 1 1 2  1  14 o 91.17734 1.251982  83.22120       2.282425  84.50360       3.274523  82.00941       3.183092  91.85938 1.782357  90.49530 1.758706  1.364075       2.503965 
1 1 1 2  1  15 o 58.19897 1.742908  34.07993       1.976193  33.59665       3.164387  34.38894       2.530283  57.83591 2.735660  58.56204 2.160344  -0.7261314     3.485817 
1 1 1 2  1  16 o 57.19676 1.723025  32.58533       1.960270  35.44913       2.967533  30.36827       2.611040  59.40137 2.497866  54.99216 2.374011  4.409210       3.446050 
1 1 1 2  1  17 o 63.60327 1.610526  40.74492       2.045919  39.70202       2.947513  41.71456       2.842098  62.80512 2.346555  64.40142 2.206550  -1.596302      3.221053 
1 1 1 2  1  18 o 51.47153 1.913327  26.96741       1.960605  24.33830       2.797395  29.50575       2.748677  48.95544 2.857083  53.98763 2.545654  -5.032185      3.826653 
1 1 1 2  1  19 o 33.10762 2.853364  11.40333       1.881418  10.08329       2.558823  12.95680       2.775863  31.00092 4.127011  35.21432 3.941384  -4.213400      5.706727 
1 1 1 2  1  20 o 31.62233 2.924888  10.74277       1.846872  10.43861       2.660085  11.02584       2.566188  31.11661 4.274380  32.12804 3.993689  -1.011431      5.849776 
1 1 1 2  1  21 o 19.41608 4.691865  4.942493       2.155406  6.186521       3.443785  4.141335       2.763634  20.95552 6.996155  17.87664 6.253656  3.078884       9.383731 
1 1 1 2  1  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 2  2  0  o 214.4858 3.351080  462.2921       13.59251  464.9654       16.74434  457.1264       23.27564  215.4746 3.888283  213.4970 5.458955  0.000000       0.000000 
1 1 1 2  2  1  o 114.3198 1.119550  131.0699       2.545516  126.9947       3.771928  134.4782       3.449454  112.6825 1.673697  115.9571 1.487384  -3.274605      2.239101 
1 1 1 2  2  2  o 299.5588 2.701940  898.0255       16.18776  896.6793       22.86172  899.3792       22.92431  299.3338 3.818766  299.7839 3.823472  -0.4500427     5.403880 
1 1 1 2  2  3  o 140.2653 1.382334  197.3150       3.858369  202.7749       5.243638  190.8686       5.697718  142.3883 1.841316  138.1422 2.062266  4.246170       2.764668 
1 1 1 2  2  4  o 119.3587 1.194907  142.9064       2.843677  135.1371       4.111163  150.0335       3.937583  116.2381 1.768422  122.4792 1.607450  -6.241020      2.389815 
1 1 1 2  2  5  o 229.1852 2.078044  525.7555       9.525110  526.6644       13.49160  524.8523       13.44957  229.3826 2.940852  228.9879 2.936743  0.3946533      4.156089 
1 1 1 2  2  6  o 203.0450 1.853316  411.4414       7.511213  428.8607       11.05104  396.4845       10.24017  207.0269 2.668986  199.0632 2.572089  7.963638       3.706633 
1 1 1 2  2  7  o 174.8255 1.863122  305.7712       6.514413  305.0416       9.209700  306.5019       9.215847  174.6167 2.637119  175.0343 2.632583  -0.4176025     3.726243 
1 1 1 2  2  8  o 251.6588 2.840520  619.8916       13.10136  668.6202       24.35531  600.0497       15.54151  258.4240 4.712276  244.8934 3.173116  13.53059       5.681040 
1 1 1 2  2  9  o 277.7506 2.932245  772.3089       16.28861  771.7103       23.00383  772.9108       23.06744  277.6430 4.142700  277.8582 4.150937  -0.2152405     5.864490 
1 1 1 2  2  10 o 56.88009 1.894361  32.42205       2.143503  32.83975       2.895972  31.91595       3.187729  57.28803 2.527554  56.47215 2.822390  0.8158798      3.788722 
1 1 1 2  2  11 o 207.7884 2.365600  432.9619       9.297659  433.7468       11.43000  431.4268       15.98514  208.1318 2.745856  207.4451 3.852859  0.6866760      4.731200 
1 1 1 2  2  12 o 119.7174 1.568393  143.3871       3.544949  143.1573       4.345702  143.8441       6.128639  119.5985 1.816788  119.8362 2.557091  -0.2376556     3.136786 
1 1 1 2  2  13 o 99.33310 1.203610  98.76652       2.391099  99.68584       3.383399  97.84922       3.379654  99.79529 1.695170  98.87092 1.709124  0.9243698      2.407220 
1 1 1 2  2  14 o 18.44799 3.542758  3.474297       1.391163  2.158013       1.923545  4.917861       2.014400  15.25475 5.228641  21.64123 4.781826  -6.386473      7.085516 
1 1 1 2  2  15 o 82.35673 1.504811  69.53764       2.423275  56.71807       3.585837  80.31351       3.287607  75.18495 2.384677  89.52850 1.836067  -14.34355      3.009623 
1 1 1 2  2  16 o 46.54019 1.913006  21.76185       1.778926  22.17259       2.582236  21.39082       2.454208  46.95358 2.749775  46.12680 2.660284  0.8267746      3.826013 
1 1 1 2  2  17 o 21.46073 3.623323  4.705869       1.700612  7.829485       2.469572  1.888726       2.345294  27.65727 4.464598  15.26418 5.707998  12.39309       7.246646 
1 1 1 2  2  18 o 63.79726 2.227137  39.28117       2.537284  46.43728       5.014823  36.81897       2.941578  67.25751 3.728076  60.33701 2.437623  6.920502       4.454275 
1 1 1 2  2  19 o 14.42508 4.066695  1.413817       1.782051  0.8040170      2.487722  2.056536       2.553987  13.43467 5.592883  15.41549 5.905227  -1.980823      8.133390 
1 1 1 2  2  20 o 17.02447 4.202788  3.132647       1.786573  4.152551       2.603825  2.225368       2.455853  18.81852 6.080712  15.23041 5.803332  3.588106       8.405577 
1 1 1 2  2  21 o 19.17160 4.596626  4.760670       1.992139  5.523353       3.625792  4.430873       2.384264  19.75222 7.137391  18.59098 5.794267  1.161236       9.193252 
1 1 1 2  2  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 2  3  0  o 124.6961 2.257606  155.7966       5.620809  157.9257       8.054491  153.7755       7.847595  125.5261 3.212958  123.8661 3.172385  0.000000       0.000000 
1 1 1 2  3  1  o 95.97720 1.244156  90.32688       2.351029  102.1855       3.742995  82.59975       3.021418  101.0771 1.851555  90.87732 1.662361  10.19977       2.488312 
1 1 1 2  3  2  o 124.1000 1.130253  153.9973       2.804878  152.3522       3.926236  155.7119       4.008436  123.4234 1.590556  124.7767 1.606244  -1.353325      2.260506 
1 1 1 2  3  3  o 333.3072 3.881127  1113.343       25.37876  1107.643       39.93174  1117.205       32.87162  332.5472 6.003921  334.0671 4.919912  -1.519928      7.762255 
1 1 1 2  3  4  o 321.9279 3.356872  1037.816       21.61331  1036.413       30.51108  1039.230       30.62089  321.7099 4.742017  322.1459 4.752644  -0.4359741     6.713743 
1 1 1 2  3  5  o 248.8475 2.256464  619.5778       11.22484  631.8820       16.18209  608.1669       15.58348  251.2246 3.220642  246.4705 3.161328  4.754120       4.512929 
1 1 1 2  3  6  o 138.2253 1.291704  190.8876       3.567976  196.4865       5.175450  185.8163       4.925578  140.1542 1.846342  136.2964 1.806937  3.857834       2.583408 
1 1 1 2  3  7  o 252.6399 2.480368  638.9335       12.40964  640.0589       16.44577  637.4454       18.91113  252.9118 3.251286  252.3681 3.746737  0.5437164      4.960735 
1 1 1 2  3  8  o 397.2673 3.875703  1584.324       30.60296  1546.251       45.59849  1615.528       41.28111  392.8767 5.803155  401.6579 5.138840  -8.781189      7.751406 
1 1 1 2  3  9  o 347.4528 3.155140  1208.738       21.92332  1200.022       30.76121  1217.736       31.25316  346.1820 4.442924  348.7237 4.481079  -2.541687      6.310281 
1 1 1 2  3  10 o 234.2250 2.157649  549.1146       10.10713  551.9351       14.36854  546.3523       14.21990  234.8197 3.059483  233.6303 3.043248  1.189407       4.315298 
1 1 1 2  3  11 o 132.7477 1.351229  176.1802       3.585103  180.3162       5.184731  172.3907       4.962753  134.2384 1.931165  131.2570 1.890473  2.981491       2.702459 
1 1 1 2  3  12 o 45.01416 1.946904  20.04901       1.732659  18.74719       2.256759  21.91820       2.704184  43.26084 2.608316  46.76749 2.891094  -3.506649      3.893808 
1 1 1 2  3  13 o 20.16288 3.352772  4.384339       1.381332  2.673681       2.128422  5.629169       1.815645  16.65857 5.500099  23.66719 3.835783  -7.008627      6.705544 
1 1 1 2  3  14 o 11.78671 3.507209  -0.8459318E-01 1.452332  1.036095       2.074329  -1.162211      2.034078  13.37981 5.274933  10.19360 4.623542  3.186215       7.014418 
1 1 1 2  3  15 o 45.54314 1.966661  20.83938       1.776179  20.82500       2.691963  20.85047       2.363718  45.51554 2.957191  45.57074 2.593460  -0.5520248E-01 3.933321 
1 1 1 2  3  16 o 11.90983 3.750487  -1.146916      1.780176  -1.896539      2.294111  -0.1240260E-01 2.822263  10.20910 4.727955  13.61055 5.823321  -3.401445      7.500975 
1 1 1 2  3  17 o 141.4777 1.541827  201.2085       4.361541  198.0909       6.083945  204.5049       6.255952  140.3554 2.167335  142.6001 2.193531  -2.244629      3.083654 
1 1 1 2  3  18 o 93.82595 2.028353  0.000000       0.000000  ?              ?         88.72930       3.806243  ?        ?         93.82595 2.028353  ?              ?        
1 1 1 2  3  19 o 61.30817 1.710021  38.25544       2.096727  37.96304       2.955881  38.55156       2.974649  61.07165 2.420011  61.54470 2.416657  -0.4730492     3.420041 
1 1 1 2  3  20 o 37.34339 2.798785  14.98711       2.050256  15.55729       2.690128  14.19695       3.166851  38.45318 3.497926  36.23360 4.370047  2.219582       5.597571 
1 1 1 2  3  21 o 22.41745 4.381223  6.719141       1.982134  6.447624       3.450874  6.852824       2.421416  21.24055 7.003356  23.59435 5.266256  -2.353800      8.762445 
1 1 1 2  3  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 2  4  0  o 165.6348 2.123807  274.6396       7.029306  277.3057       10.04566  272.0818       9.839426  166.4220 3.020351  164.8477 2.986588  0.000000       0.000000 
1 1 1 2  4  1  o 201.8599 2.354404  407.6967       9.311023  407.7839       14.73236  407.6387       12.01486  201.8661 3.649044  201.8538 2.976129  0.1232910E-01  4.708807 
1 1 1 2  4  2  o 123.6413 1.215760  153.3409       2.997061  160.8656       4.148078  145.1226       4.335071  126.8249 1.635357  120.4578 1.799415  6.367119       2.431520 
1 1 1 2  4  3  o 365.3765 3.552353  1340.012       25.81512  1300.671       38.26943  1372.860       34.96952  360.4184 5.309028  370.3345 4.721343  -9.916138      7.104706 
1 1 1 2  4  4  o 120.2073 1.366020  144.8913       3.113780  145.6619       3.841113  143.4141       5.317812  120.6797 1.591449  119.7349 2.220661  0.9448318      2.732041 
1 1 1 2  4  5  o 205.3905 1.867765  421.9269       7.668612  414.2458       10.64469  430.2148       11.05718  203.4500 2.616046  207.3311 2.666551  -3.881165      3.735531 
1 1 1 2  4  6  o 109.4542 1.056554  119.8024       2.312629  121.1539       3.300701  118.4992       3.241213  110.0604 1.499495  108.8480 1.488871  1.212372       2.113107 
1 1 1 2  4  7  o 71.61586 0.9782314 49.91392       1.362383  57.07310       2.259425  45.82391       1.707764  75.54162 1.495483  67.69010 1.261458  7.851517       1.956463 
1 1 1 2  4  8  o 382.0133 3.732900  1462.571       28.26332  1469.999       37.58573  1452.905       42.87532  383.1679 4.904603  380.8588 5.628768  2.309143       7.465800 
1 1 1 2  4  9  o 294.8899 2.690813  870.1655       15.86492  857.5839       22.10621  883.5275       22.78180  292.6951 3.776321  297.0847 3.834227  -4.389587      5.381626 
1 1 1 2  4  10 f 221.4198 2.050410  490.3634       9.074800  500.6633       13.10421  480.8720       12.57929  223.6503 2.929621  219.1894 2.869502  4.460861       4.100820 
1 1 1 2  4  11 o 148.2328 1.585657  220.1144       4.644333  218.6858       7.131758  221.1664       6.119901  147.8045 2.412565  148.6612 2.058339  -0.8566742     3.171313 
1 1 1 2  4  12 o 164.5803 1.717709  271.5455       5.605510  273.4278       7.468754  269.1177       8.482418  165.2505 2.259829  163.9101 2.587521  1.340332       3.435417 
1 1 1 2  4  13 o 149.7659 1.838854  224.7612       5.155261  225.0051       9.057417  224.6443       6.269960  149.7642 3.023892  149.7675 2.093231  -0.3326416E-02 3.677709 
1 1 1 2  4  14 o 52.73085 1.671525  28.05095       1.741678  29.10242       2.317195  26.68553       2.640576  53.88597 2.150091  51.57573 2.559902  2.310249       3.343051 
1 1 1 2  4  15 o 57.83295 1.796186  34.08126       1.989788  31.74387       3.268990  35.45695       2.507889  56.19938 2.908386  59.46653 2.108656  -3.267151      3.592372 
1 1 1 2  4  16 o 92.86119 1.388360  86.49277       2.578408  86.13672       3.628797  86.85580       3.664301  92.66899 1.957935  93.05340 1.968924  -0.3844070     2.776719 
1 1 1 2  4  17 o 16.84941 4.220019  2.587030       1.784006  3.153950       2.613342  2.092272       2.441360  17.92225 6.094531  15.77657 5.838745  2.145673       8.440039 
1 1 1 2  4  18 f 60.09259 1.975947  36.61758       2.298152  36.80424       3.758279  36.50610       2.904450  60.10249 3.126558  60.08269 2.417045  0.1980591E-01  3.951895 
1 1 1 2  4  19 o 25.01300 3.631072  6.950465       1.754776  6.330808       2.404675  7.656318       2.566476  23.76072 5.202826  26.26527 5.066492  -2.504545      7.262145 
1 1 1 2  4  20 o 30.61539 3.571442  11.06532       2.010843  13.80476       2.681520  7.545573       3.039532  36.11280 3.712700  25.11797 6.102183  10.99484       7.142883 
1 1 1 2  4  21 o 14.59056 4.366091  1.507887       2.411957  -2.032901      3.986596  3.552337       3.029288  12.45693 5.914541  16.72418 6.424112  -4.267250      8.732183 
1 1 1 2  4  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 2  5  0  o 88.54583 1.615851  78.51102       2.855701  80.26103       4.123328  76.89787       3.958835  89.49345 2.307101  87.59821 2.263001  0.000000       0.000000 
1 1 1 2  5  1  o 147.5882 1.543919  217.8554       4.557011  216.3594       6.402328  219.3915       6.487693  147.0748 2.176555  148.1015 2.190286  -1.026764      3.087838 
1 1 1 2  5  2  o 317.9403 3.103619  1005.753       19.38444  1042.863       30.67216  981.0732       25.01288  322.7713 4.751377  313.1094 3.994273  9.661896       6.207237 
1 1 1 2  5  3  o 245.0176 2.215019  599.6888       10.84136  582.6506       14.89804  618.8677       15.80623  241.3257 3.086708  248.7095 3.177650  -7.383789      4.430037 
1 1 1 2  5  4  o 60.16581 0.7220040 36.28601       0.8622152 36.91885       1.156120  35.49292       1.294251  60.75860 0.9514042 59.57302 1.086273  1.185577       1.444008 
1 1 1 2  5  5  o 159.6857 1.465210  255.1128       4.679386  254.2523       6.594981  255.9853       6.640557  159.4147 2.068498  159.9568 2.075735  -0.5420990     2.930420 
1 1 1 2  5  6  o 336.6775 3.043359  1133.871       20.47624  1107.381       28.28349  1163.047       29.68271  332.5550 4.252453  340.8000 4.354858  -8.245026      6.086719 
1 1 1 2  5  7  o 150.2436 1.627733  225.3438       4.883873  217.8436       6.689492  233.9048       7.146851  147.5726 2.266508  152.9146 2.336877  -5.341904      3.255465 
1 1 1 2  5  8  o 362.3647 3.538720  1317.112       25.46197  1335.334       34.15725  1294.323       38.19796  365.2197 4.676260  359.5097 5.312507  5.709991       7.077439 
1 1 1 2  5  9  o 346.1273 3.143632  1199.365       21.75542  1218.549       31.23292  1181.285       30.32097  348.8111 4.477053  343.4435 4.414258  5.367584       6.287263 
1 1 1 2  5  10 o 131.9439 1.335821  174.1636       3.525054  174.1018       4.992259  174.2249       4.978128  131.9205 1.892147  131.9673 1.886122  -0.4681396E-01 2.671643 
1 1 1 2  5  11 o 100.3061 1.173370  100.6607       2.353803  100.8508       3.347164  100.4748       3.310696  100.3995 1.666922  100.2127 1.651835  0.1868896      2.346740 
1 1 1 2  5  12 o 65.54633 1.324614  43.01638       1.721087  43.11927       2.288290  42.88236       2.611597  65.64045 1.743049  65.45221 1.995041  0.1882401      2.649228 
1 1 1 2  5  13 o 115.2637 1.378117  132.3397       3.132016  137.1105       4.894051  129.0304       4.075998  117.0019 2.091441  113.5256 1.795189  3.476341       2.756235 
1 1 1 2  5  14 o 64.18117 1.495877  40.87692       1.891657  39.04891       2.448440  43.58387       2.979473  62.42881 1.960986  65.93352 2.259452  -3.504707      2.991753 
1 1 1 2  5  15 o 63.71085 1.560167  40.85091       1.973891  39.40021       2.943273  42.03671       2.661025  62.66708 2.348341  64.75462 2.054698  -2.087540      3.120335 
1 1 1 2  5  16 o 47.39389 1.875481  22.59708       1.772049  22.70323       2.414801  22.47324       2.608504  47.52547 2.540534  47.26232 2.759602  0.2631493      3.750962 
1 1 1 2  5  17 o 41.96997 2.157999  17.82497       1.804666  19.86380       2.582435  15.87895       2.522969  44.33803 2.912212  39.60190 3.185415  4.736130       4.315999 
1 1 1 2  5  18 o 87.65179 1.721578  77.93762       2.872131  76.94300       4.857989  78.47210       3.561177  87.06535 2.789853  88.23825 2.017933  -1.172905      3.443157 
1 1 1 2  5  19 o 27.21883 3.444582  8.354446       1.776523  11.30614       2.502961  5.357883       2.521913  32.84126 3.810697  21.59640 5.739265  11.24485       6.889163 
1 1 1 2  5  20 o 17.75507 3.998010  3.454722       1.914329  5.915998       2.473053  -0.2247888     3.023767  22.50363 5.527459  13.00651 5.777847  9.497114       7.996019 
1 1 1 2  5  21 o 14.94485 4.500900  1.986227       2.239160  3.024691       3.913505  1.480806       2.730216  16.28351 6.908355  13.60620 5.771224  2.677314       9.001800 
1 1 1 2  5  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 2  6  0  o 188.4606 2.407973  355.6158       9.069522  356.0689       12.84229  355.1649       12.81025  188.5803 3.407477  188.3409 3.403297  0.000000       0.000000 
1 1 1 2  6  1  o 436.4823 4.060178  1909.433       34.35810  1913.853       43.56464  1902.160       55.88344  437.2312 4.981877  435.7334 6.412572  1.497772       8.120356 
1 1 1 2  6  2  o 202.9261 1.838605  411.8987       7.461757  410.1454       10.50040  413.6871       10.60542  202.4901 2.592819  203.3622 2.607520  -0.8720551     3.677209 
1 1 1 2  6  3  o 199.8957 1.954724  399.7924       7.736053  400.0217       10.24098  399.4875       11.80604  199.9686 2.560648  199.8228 2.954127  0.1457672      3.909448 
1 1 1 2  6  4  o 230.7450 2.415749  532.9543       11.14701  527.7159       15.61402  538.3994       15.91891  229.5900 3.400414  231.8999 3.432282  -2.309860      4.831498 
1 1 1 2  6  5  o 197.0424 1.795107  388.5136       7.074240  387.9732       9.996982  389.0555       10.01201  196.9052 2.538527  197.1796 2.538804  -0.2744598     3.590215 
1 1 1 2  6  6  o 152.3380 1.527439  232.5089       4.615605  235.0966       6.164613  229.2075       6.962958  153.3074 2.010540  151.3686 2.300001  1.938797       3.054878 
1 1 1 2  6  7  o 214.3633 1.959113  459.6755       8.398580  463.3219       11.96827  456.1378       11.78854  215.2004 2.780727  213.5262 2.760443  1.674225       3.918225 
1 1 1 2  6  8  o 117.1085 1.281309  137.4984       2.984554  140.6044       4.041180  133.7714       4.426710  118.5681 1.704160  115.6489 1.913857  2.919167       2.562618 
1 1 1 2  6  9  o 251.4718 2.304721  632.6225       11.58752  643.1035       16.65104  622.7806       16.13557  253.4889 3.284372  249.4547 3.234169  4.034271       4.609441 
1 1 1 2  6  10 o 174.3718 1.784046  303.5531       6.141565  308.8009       9.515457  299.8060       8.040603  175.6503 2.708636  173.0933 2.322621  2.557037       3.568092 
1 1 1 2  6  11 o 110.6600 1.197360  122.4874       2.649265  121.2046       3.695979  123.8431       3.799413  110.0647 1.679003  111.2552 1.707521  -1.190544      2.394719 
1 1 1 2  6  12 o 246.2760 2.271369  607.4296       11.17821  593.2737       15.43103  623.0602       16.21485  243.2679 3.171612  249.2840 3.252284  -6.016083      4.542738 
1 1 1 2  6  13 o 139.7788 1.418106  195.6735       3.964386  196.4950       5.621312  194.8606       5.591780  140.0705 2.006600  139.4870 2.004409  0.5835266      2.836212 
1 1 1 2  6  14 o 67.60681 1.314890  45.76952       1.777400  47.33485       2.539409  44.26619       2.488608  68.74035 1.847102  66.47327 1.871886  2.267075       2.629780 
1 1 1 2  6  15 o 102.3127 1.493984  104.9450       3.054663  105.1200       4.409971  104.7836       4.235219  102.3895 2.153527  102.2358 2.071299  0.1536331      2.987969 
1 1 1 2  6  16 o 102.6791 1.364428  105.7462       2.801592  106.0405       3.933143  105.4430       3.991603  102.8268 1.912508  102.5314 1.946526  0.2953873      2.728855 
1 1 1 2  6  17 o 64.75868 1.713847  41.28600       2.136735  38.87218       2.647872  45.79231       3.617893  62.16376 2.129756  67.35360 2.685746  -5.189838      3.427695 
1 1 1 2  6  18 o 72.15264 1.858402  52.68924       2.667561  60.35856       3.857348  45.65944       3.693017  77.22485 2.497478  67.08044 2.752678  10.14441       3.716805 
1 1 1 2  6  19 o 19.91903 4.269587  4.700170       1.940154  5.910300       2.482067  2.799374       3.110749  22.74532 5.507111  17.09273 6.526041  5.652588       8.539173 
1 1 1 2  6  20 o 47.43294 2.484740  23.58477       2.351601  25.07969       3.474957  22.32173       3.194099  48.78164 3.561747  46.08423 3.465501  2.697407       4.969481 
1 1 1 2  6  21 o 14.85846 4.527473  1.906339       2.234108  2.908666       4.241915  1.521581       2.628155  16.23159 7.045308  13.48533 5.688207  2.746254       9.054947 
1 1 1 2  6  22 o 11.59892 5.461126  -0.7921706     3.309581  -0.7921706     3.309581  ?              ?         11.59892 5.461126  ?        ?         ?              ?        
1 1 1 2  7  0  o 12.01949 0.8719063 1.487723       0.2051264 1.360408       0.2844399 1.625687       0.2960963 11.45709 1.268357  12.58189 1.196727  0.000000       0.000000 
1 1 1 2  7  1  o 248.6662 2.420941  619.4584       11.94197  612.3741       18.02545  625.0000       15.94267  247.3889 3.643141  249.9435 3.189256  -2.554550      4.841883 
1 1 1 2  7  2  o 321.8469 3.353465  1036.967       21.58565  1032.605       30.41422  1041.394       30.64047  321.1655 4.734976  322.5284 4.750043  -1.362885      6.706930 
1 1 1 2  7  3  o 67.72058 0.8470252 46.05106       1.086278  45.28514       1.857183  46.44936       1.339264  67.28971 1.379990  68.15145 0.9825650 -0.8617401     1.694050 
1 1 1 2  7  4  o 246.4611 2.231381  608.0892       10.99871  611.0533       15.62061  605.1747       15.48927  247.0563 3.161347  245.8660 3.149942  1.190277       4.462763 
1 1 1 2  7  5  o 148.8504 1.373824  221.5387       4.088399  225.2158       5.878091  218.0929       5.690223  150.0459 1.958764  147.6549 1.926865  2.391006       2.747648 
1 1 1 2  7  6  o 428.6659 3.869946  1841.008       33.17667  1851.840       47.19860  1830.429       46.64412  429.9097 5.489363  427.4221 5.456447  2.487640       7.739891 
1 1 1 2  7  7  o 146.7826 1.380755  215.4911       4.053342  216.6889       5.753426  214.3108       5.711386  147.1875 1.954455  146.3777 1.950908  0.8098602      2.761509 
1 1 1 2  7  8  o 309.4906 2.807773  958.5227       17.37817  965.8600       24.76716  951.4071       24.39007  310.6561 3.986267  308.3250 3.955253  2.331116       5.615545 
1 1 1 2  7  9  o 284.3586 2.590978  809.1369       14.73140  797.5501       20.54771  821.3912       21.13123  282.2666 3.639771  286.4505 3.688460  -4.183929      5.181956 
1 1 1 2  7  10 o 112.5674 1.303252  127.3272       2.920101  134.6110       4.016376  119.1595       4.253073  116.0004 1.731191  109.1344 1.948548  6.865936       2.606504 
1 1 1 2  7  11 o 87.09789 1.194201  75.91275       2.069616  75.78468       3.085507  76.01750       2.790443  87.02872 1.772695  87.16705 1.600629  -0.1383209     2.388401 
1 1 1 2  7  12 o 81.12476 1.132078  65.85040       1.836714  65.15417       2.584038  66.56134       2.611186  80.69138 1.601186  81.55812 1.600813  -0.8667374     2.264155 
1 1 1 2  7  13 o 170.9397 1.647844  292.8155       5.633560  293.8565       7.992459  291.7875       7.941895  171.2411 2.333686  170.6382 2.327115  0.6029053      3.295687 
1 1 1 2  7  14 o 73.79353 1.472422  55.41330       2.115346  50.57334       3.318130  58.72720       2.745631  71.01614 2.336180  76.57092 1.792868  -5.554779      2.944845 
1 1 1 2  7  15 o 167.1440 2.067035  278.6577       6.422644  286.4789       11.50392  275.1159       7.741494  168.6855 3.409871  165.6024 2.337374  3.083130       4.134070 
1 1 1 2  7  16 o 121.2927 1.547301  148.1514       3.719281  151.4120       4.968000  143.9936       5.610044  122.8496 2.021984  119.7357 2.342677  3.113861       3.094601 
1 1 1 2  7  17 o 33.55712 2.365592  11.50581       1.575378  13.04141       2.218190  9.942954       2.237782  35.86780 3.092175  31.24644 3.580858  4.621357       4.731183 
1 1 1 2  7  18 o 83.45263 1.543702  70.19218       2.561945  69.27415       3.434942  71.34317       3.846096  82.87746 2.072302  84.02780 2.288586  -1.150345      3.087403 
1 1 1 2  7  19 o 30.70976 3.764328  10.64631       2.107172  11.00754       2.596556  9.949549       3.606214  32.28705 4.021048  29.13247 6.364890  3.154583       7.528656 
1 1 1 2  7  20 f 22.33823 4.383940  6.023945       2.075575  7.519624       2.943179  4.544161       2.927497  25.15255 5.938640  19.52391 6.450448  5.628643       8.767879 
1 1 1 2  7  21 o 13.24086 4.138041  0.9165657      2.092378  0.5071364      3.571101  1.130603       2.582006  13.54785 6.136550  12.93386 5.553042  0.6139946      8.276082 
1 1 1 2  8  0  o 35.70157 0.8495365 12.76787       0.6058329 12.76787       0.6058329 12.76787       0.6058329 35.70157 0.8495365 35.70157 0.8495365 0.000000       0.000000 
1 1 1 2  8  1  o 102.3215 0.9394662 104.7044       1.922526  105.0002       2.727351  104.4124       2.710453  102.4651 1.330868  102.1779 1.326340  0.2871628      1.878932 
1 1 1 2  8  2  o 393.5117 3.836704  1553.295       29.94416  1535.314       45.23042  1567.326       39.95365  391.4347 5.777519  395.5887 5.049898  -4.154022      7.673408 
1 1 1 2  8  3  o 151.3825 1.493564  229.5256       4.484019  231.3546       5.979628  227.1757       6.777834  152.0765 1.965994  150.6885 2.248955  1.387970       2.987128 
1 1 1 2  8  4  o 248.2811 2.250964  617.1462       11.17743  616.6459       15.80729  617.6467       15.80727  248.1803 3.184638  248.3819 3.182050  -0.2015381     4.501928 
1 1 1 2  8  5  o 155.7527 1.435743  242.5972       4.471406  239.5065       6.243818  245.8508       6.406360  154.7351 2.017584  156.7704 2.043230  -2.035370      2.871486 
1 1 1 2  8  6  o 200.2396 2.112653  401.1170       8.459627  404.9704       12.08170  397.4106       11.84913  201.1823 3.002674  199.2968 2.972734  1.885498       4.225305 
1 1 1 2  8  7  o 287.8131 3.019337  829.1379       17.37909  834.1155       24.73740  824.2868       24.42114  288.6650 4.284794  286.9612 4.255129  1.703766       6.038674 
1 1 1 2  8  8  o 92.08783 1.080975  84.81182       1.990876  85.28473       2.819617  84.34164       2.811450  92.34384 1.526695  91.83181 1.530760  0.5120316      2.161949 
1 1 1 2  8  9  f 83.08386 1.198749  68.32858       1.943627  72.23676       3.149499  65.92469       2.470083  84.98096 1.853061  81.18678 1.521235  3.794182       2.397497 
1 1 1 2  8  10 o 168.4407 1.853683  283.9280       6.243358  286.6111       8.939146  281.3727       8.723678  169.2163 2.641337  167.6651 2.601519  1.551178       3.707366 
1 1 1 2  8  11 o 81.54976 1.180011  66.86810       1.908129  69.37583       2.565586  63.76381       2.854476  83.27257 1.540475  79.82695 1.787915  3.445618       2.360022 
1 1 1 2  8  12 o 114.3260 1.232398  130.7877       2.817479  132.3682       4.027190  129.2724       3.943172  115.0019 1.750923  113.6501 1.734787  1.351868       2.464795 
1 1 1 2  8  13 o 64.83827 1.265580  42.03891       1.639699  39.65661       2.277446  44.60283       2.362669  62.93264 1.809431  66.74390 1.769952  -3.811253      2.531160 
1 1 1 2  8  14 o 77.74931 1.335634  60.62335       2.071725  61.57457       2.844265  59.54832       3.023682  78.40508 1.813827  77.09356 1.961047  1.311516       2.671268 
1 1 1 2  8  15 o 51.56228 1.773187  26.63092       1.811715  27.09783       2.766741  26.28043       2.397129  51.94466 2.663163  51.17990 2.341865  0.7647514      3.546374 
1 1 1 2  8  16 o 32.65049 2.909143  10.63223       1.882049  8.964066       2.493983  12.83877       2.868347  29.71662 4.196278  35.58435 4.030349  -5.867737      5.818286 
1 1 1 2  8  17 o 80.60536 1.667485  65.64301       2.567353  65.27219       4.318573  65.84570       3.192818  80.32094 2.688323  80.88979 1.973561  -0.5688477     3.334970 
1 1 1 2  8  18 o 59.98199 1.761603  36.51408       2.106326  35.54745       3.082317  37.36095       2.885049  59.20029 2.603296  60.76370 2.373990  -1.563412      3.523206 
1 1 1 2  8  19 o 23.26632 4.494224  6.391348       2.105489  6.464569       2.633501  6.261626       3.505273  23.73091 5.626866  22.80174 7.009321  0.9291725      8.988448 
1 1 1 2  8  20 o 32.90219 3.985561  12.79588       2.366363  11.43730       4.045375  13.50256       2.917597  30.38148 6.824875  35.42291 4.118235  -5.041435      7.971121 
1 1 1 2  8  21 o 23.52333 4.777819  7.908613       2.365183  8.200676       3.425289  7.642453       3.269867  23.87137 6.827904  23.17529 6.685053  0.6960773      9.555637 
1 1 1 2  9  0  o 53.41560 0.7710055 28.55805       0.8224469 28.26243       1.141623  28.87702       1.185869  53.12890 1.075372  53.70229 1.105157  0.000000       0.000000 
1 1 1 2  9  1  o 220.5638 2.446737  483.4507       10.07424  477.4948       12.18575  496.3112       17.90632  218.4622 2.788982  222.6654 4.020904  -4.203156      4.893474 
1 1 1 2  9  2  o 42.04951 0.5433697 17.66407       0.4551953 17.88653       0.6760694 17.47961       0.6156510 42.29135 0.7992999 41.80768 0.7362893 0.4836655      1.086739 
1 1 1 2  9  3  o 198.2415 1.941701  394.3295       7.656789  403.8646       10.37624  382.9305       11.34519  200.8889 2.582582  195.5941 2.900186  5.294769       3.883402 
1 1 1 2  9  4  o 120.9542 1.214766  146.7925       2.927114  152.5927       4.016494  140.2226       4.274688  123.5121 1.625951  118.3963 1.805245  5.115768       2.429532 
1 1 1 2  9  5  o 320.5861 2.896862  1028.957       18.57364  1032.538       26.34690  1025.419       26.18802  321.1402 4.102087  320.0320 4.091468  1.108154       5.793724 
1 1 1 2  9  6  o 564.4902 5.101084  3196.448       57.59007  3190.501       81.32484  3202.431       81.56501  563.9645 7.210103  565.0159 7.217939  -1.051392      10.20217 
1 1 1 2  9  7  o 167.1614 1.922011  273.2164       5.889987  295.2705       10.94966  264.2367       6.986943  171.7888 3.186954  162.5340 2.149379  9.254822       3.844022 
1 1 1 2  9  8  o 103.5021 1.202240  106.8473       2.463639  109.2117       3.779641  105.1007       3.248576  104.4936 1.808551  102.5105 1.584509  1.983124       2.404480 
1 1 1 2  9  9  o 117.7651 1.222141  138.3582       2.874487  145.9050       4.202075  131.7208       3.940773  120.7753 1.739625  114.7550 1.717038  6.020279       2.444282 
1 1 1 2  9  10 o 66.47871 1.232838  44.11652       1.608319  44.71854       2.540288  43.71375       2.077798  66.85352 1.899891  66.10392 1.571615  0.7495956      2.465677 
1 1 1 2  9  11 o 95.65234 1.125493  91.43438       2.151221  94.05360       3.122837  89.06900       2.967664  96.95379 1.610477  94.35091 1.572674  2.602882       2.250986 
1 1 1 2  9  12 o 68.01344 1.160416  46.22054       1.574403  45.29860       2.141588  47.30481       2.322482  67.27827 1.591590  68.74860 1.689112  -1.470337      2.320831 
1 1 1 2  9  13 o 150.2885 1.495927  226.2709       4.496382  226.9148       6.372598  225.6324       6.345179  150.5012 2.117126  150.0757 2.113993  0.4254913      2.991853 
1 1 1 2  9  14 o 129.4447 1.490122  168.1335       3.823157  166.3120       5.792011  169.5399       5.089396  128.8033 2.248394  130.0862 1.956163  -1.282883      2.980244 
1 1 1 2  9  15 o 98.59540 1.415194  97.42096       2.761599  97.69429       4.223413  97.21681       3.650014  98.69846 2.139554  98.49232 1.852944  0.2061386      2.830387 
1 1 1 2  9  16 o 58.84720 1.729389  35.19768       2.006728  37.45642       2.679026  32.31029       3.028971  61.05468 2.193956  56.63973 2.673892  4.414948       3.458778 
1 1 1 2  9  17 o 42.56406 1.956682  18.23511       1.659396  16.48714       2.240361  20.35955       2.469871  40.31882 2.778307  44.80928 2.755981  -4.490459      3.913364 
1 1 1 2  9  18 o 67.52711 1.580864  46.00945       2.132641  43.44314       2.940773  48.85628       3.097335  65.54267 2.243403  69.51156 2.227928  -3.968887      3.161727 
1 1 1 2  9  19 o 28.95737 3.382401  9.402438       1.850623  10.50847       2.446434  7.922904       2.829512  31.57714 3.873742  26.33760 5.545869  5.239540       6.764802 
1 1 1 2  9  20 o 36.63964 4.076423  0.000000       0.000000  ?              ?         14.48967       2.987174  ?        ?         36.63964 4.076423  ?              ?        
1 1 1 2  9  21 o 17.00033 4.230967  3.963290       1.969246  1.554663       3.225122  5.395115       2.486602  14.01459 6.113450  19.98607 5.850646  -5.971486      8.461934 
1 1 1 2  10 0  o 341.3052 5.336227  1173.750       34.49849  1155.386       58.79718  1183.391       42.60242  339.0480 8.683547  343.5624 6.204618  0.000000       0.000000 
1 1 1 2  10 1  f 50.48830 0.6724215 25.26317       0.6741393 21.38457       0.9108384 29.96163       1.002493  46.24144 0.9848726 54.73516 0.9157665 -8.493721      1.344843 
1 1 1 2  10 2  f 182.2938 2.027756  333.1198       6.981829  331.0367       12.03203  334.1772       8.572720  181.8367 3.308470  182.7509 2.345466  -0.9141541     4.055512 
1 1 1 2  10 3  o 285.5867 2.790880  815.8557       15.74295  809.7049       20.66101  824.3703       24.30894  284.3431 3.633114  286.8303 4.237514  -2.487183      5.581759 
1 1 1 2  10 4  o 277.2833 2.711217  769.3080       14.86868  766.5100       19.60374  773.0977       22.81460  276.7149 3.542228  277.8517 4.105536  -1.136841      5.422435 
1 1 1 2  10 5  o 141.5693 1.860079  191.9220       5.095002  234.5111       8.634369  169.1704       6.310834  153.0980 2.819884  130.0406 2.426486  23.05731       3.720158 
1 1 1 2  10 6  o 89.43210 1.320649  76.65521       2.296174  94.47301       3.838311  66.72491       2.865460  97.18620 1.974721  81.67800 1.754120  15.50819       2.641299 
1 1 1 2  10 7  o 208.2771 2.061411  433.5775       8.491351  436.6620       13.03805  431.3056       11.18988  208.9132 3.120446  207.6409 2.694526  1.272308       4.122821 
1 1 1 2  10 8  f 237.2099 2.340530  564.2343       11.02824  572.9543       14.82129  553.4178       16.50713  239.2793 3.097069  235.1406 3.510055  4.138702       4.681060 
1 1 1 2  10 9  o 261.9241 2.396501  686.8216       12.55324  682.7762       17.63554  690.9765       17.87276  261.1435 3.376601  262.7047 3.401682  -1.561188      4.793003 
1 1 1 2  10 10 o 27.83397 1.956602  7.893652       1.069861  9.140039       1.469445  6.487658       1.560698  30.21735 2.431458  25.45060 3.066133  4.766754       3.913203 
1 1 1 2  10 11 o 125.8196 1.291280  158.3069       3.247440  161.9929       4.691562  154.9163       4.499598  127.2236 1.843826  124.4157 1.808292  2.807899       2.582560 
1 1 1 2  10 12 f 133.5789 1.349070  178.6348       3.604076  180.2184       5.109694  177.0670       5.084268  134.1683 1.904211  132.9895 1.911530  1.178818       2.698141 
1 1 1 2  10 13 o 84.93016 1.315291  72.78510       2.182610  74.97016       2.824986  69.54919       3.437821  86.53757 1.632231  83.32275 2.062955  3.214828       2.630582 
1 1 1 2  10 14 o 32.90567 2.348402  10.86458       1.543120  11.75260       2.233724  10.05387       2.134275  34.19221 3.266422  31.61913 3.374975  2.573082       4.696804 
1 1 1 2  10 15 o 57.56661 1.569846  33.09124       1.802882  35.45121       2.667250  31.10594       2.446367  59.44587 2.243428  55.68734 2.196520  3.758530       3.139692 
1 1 1 2  10 16 o 78.89405 1.686437  62.56836       2.506328  62.39207       3.065564  62.92376       4.352606  78.81419 1.944804  78.97391 2.755724  -0.1597137     3.372874 
1 1 1 2  10 17 o 15.42815 4.195278  1.875699       1.818588  1.491264       2.772019  2.166190       2.409632  15.18655 6.062751  15.66974 5.800386  -0.4831848     8.390556 
1 1 1 2  10 18 o 62.02738 1.616817  38.86223       2.003798  36.76934       2.769934  41.15991       2.902293  60.27506 2.297744  63.77969 2.275249  -3.504631      3.233634 
1 1 1 2  10 19 o 66.88603 2.103162  45.98855       2.681058  45.43053       3.317030  47.04007       4.553343  66.62759 2.489232  67.14448 3.390706  -0.5168839     4.206324 
1 1 1 2  10 20 o 17.76046 5.008353  3.232908       2.740598  4.810078       3.891590  1.681094       3.860182  19.63128 7.350416  15.88964 6.804835  3.741642       10.01671 
1 1 1 2  10 21 o 23.39837 3.875896  8.217723       1.954695  4.233989       3.211779  10.56136       2.463460  16.76524 6.577864  30.03150 4.101460  -13.26627      7.751791 
1 1 1 2  11 0  o 89.00443 1.670039  79.37572       2.966703  80.41846       4.274500  78.40660       4.120821  89.56677 2.389975  88.44209 2.333268  0.000000       0.000000 
1 1 1 2  11 1  o 222.4946 2.012598  495.4569       8.955352  498.8349       12.74577  492.1635       12.58531  223.2429 2.854687  221.7463 2.837774  1.496643       4.025195 
1 1 1 2  11 2  o 219.6593 1.989668  481.3734       8.719563  461.9414       11.84072  504.3965       12.88844  214.8357 2.755761  224.4829 2.870697  -9.647125      3.979337 
1 1 1 2  11 3  o 238.5665 2.235313  567.8539       10.28160  576.4576       17.03154  562.9208       12.89671  239.9550 3.548904  237.1781 2.718782  2.776886       4.470626 
1 1 1 2  11 4  o 579.2655 5.651538  3379.186       65.08114  3453.545       87.92552  3289.079       96.78883  586.4900 7.495910  572.0410 8.459956  14.44897       11.30308 
1 1 1 2  11 5  o 711.8427 7.908106  5106.146       106.1304  5106.042       183.7249  5106.198       130.0174  710.9281 12.92148  712.7573 9.120738  -1.829163      15.81621 
1 1 1 2  11 6  o 459.8858 4.486908  2120.109       40.85994  2122.737       54.12898  2116.628       62.29759  460.2897 5.879881  459.4819 6.779113  0.8078003      8.973816 
1 1 1 2  11 7  o 261.5105 2.572588  680.9815       13.23262  702.5237       20.83035  666.4063       17.13402  264.9460 3.931058  258.0750 3.319580  6.870911       5.145175 
1 1 1 2  11 8  f 307.8504 3.020599  947.4612       18.36440  939.1395       24.08476  959.0189       28.38396  306.2713 3.931932  309.4294 4.586499  -3.158112      6.041197 
1 1 1 2  11 9  o 223.8607 2.060519  501.4782       9.223050  508.4305       13.22392  494.8931       12.87001  225.3695 2.933831  222.3519 2.894062  3.017532       4.121038 
1 1 1 2  11 10 o 119.1490 1.230659  142.0239       2.932363  139.3399       4.123914  144.7688       4.170453  118.0102 1.747270  120.2877 1.733532  -2.277504      2.461318 
1 1 1 2  11 11 o 183.3381 1.725154  336.2770       6.320508  344.9986       9.165943  328.3703       8.727276  185.5988 2.469290  181.0774 2.409820  4.521378       3.450308 
1 1 1 2  11 12 o 75.73415 1.123984  57.40316       1.702456  57.01219       2.401028  57.79847       2.414299  75.47478 1.590616  75.99353 1.588490  -0.5187531     2.247968 
1 1 1 2  11 13 o 40.76461 2.223055  16.76379       1.804230  18.14845       2.513732  15.29251       2.591163  42.51878 2.956025  39.01044 3.321115  3.508343       4.446110 
1 1 1 2  11 14 o 108.8892 1.386363  118.9595       2.998227  120.0765       4.020824  117.5606       4.499748  109.4795 1.836337  108.2989 2.077468  1.180603       2.772725 
1 1 1 2  11 15 o 38.28959 2.193096  14.70190       1.676501  15.70359       2.459184  13.83212       2.291543  39.50303 3.112653  37.07616 3.090319  2.426865       4.386192 
1 1 1 2  11 16 o 24.58375 3.685953  6.656453       1.756492  7.813038       2.281693  4.973941       2.751996  27.66224 4.124201  21.50527 6.110316  6.156965       7.371906 
1 1 1 2  11 17 o 69.06674 1.687775  47.47209       2.270477  51.33138       3.713528  45.16816       2.869241  71.20595 2.607597  66.92754 2.143543  4.278412       3.375550 
1 1 1 2  11 18 o 10.54977 3.444537  -1.729990      1.712525  -2.290015      2.418929  -1.167228      2.424834  10.02949 4.708124  11.07005 5.029205  -1.040561      6.889073 
1 1 1 2  11 19 o 14.36598 4.287418  1.045959       1.908005  0.9216759      2.225638  1.390557       3.705997  12.88083 5.321621  15.85114 6.723701  -2.970304      8.574836 
1 1 1 2  11 20 o 45.68257 3.329858  23.35518       2.989463  24.24343       4.700590  22.75191       3.873823  45.94923 5.114982  45.41591 4.264830  0.5333214      6.659716 
1 1 1 2  11 21 o 12.13377 3.825311  0.7267784      1.926795  -0.9521840     3.283547  1.608529       2.379554  11.48217 5.415934  12.78537 5.403674  -1.303202      7.650622 
1 1 1 2  12 0  o 189.2321 2.427894  358.0680       9.169720  347.6170       12.58248  369.9056       13.39115  186.2943 3.379528  192.1700 3.486757  0.000000       0.000000 
1 1 1 2  12 1  o 361.7035 4.019259  1302.304       27.08780  1341.669       48.34357  1284.289       32.70380  365.4357 6.614511  357.9713 4.567935  7.464417       8.038519 
1 1 1 2  12 2  o 148.7237 1.571662  221.1489       4.672253  225.2712       6.743431  217.3429       6.479590  150.0550 2.246986  147.3923 2.198076  2.662704       3.143323 
1 1 1 2  12 3  o 152.7666 1.508884  233.6493       4.570919  234.9542       6.089374  231.9651       6.918161  153.2591 1.986627  152.2741 2.271615  0.9850311      3.017768 
1 1 1 2  12 4  o 138.9904 1.394979  192.9617       3.830572  194.9514       5.909804  191.5202       5.030339  139.6048 2.116619  138.3760 1.817634  1.228760       2.789959 
1 1 1 2  12 5  o 352.4392 3.678704  1242.189       25.89956  1206.837       35.59446  1281.966       37.75608  347.1266 5.127014  357.7519 5.276853  -10.62534      7.357408 
1 1 1 2  12 6  o 122.4041 1.271003  148.9361       3.057894  154.6918       4.831789  145.0906       3.949451  124.3630 1.942616  120.4452 1.639523  3.917801       2.542005 
1 1 1 2  12 7  o 299.6007 2.718720  897.3896       16.27635  921.1898       23.62169  875.8751       22.45878  303.3754 3.893145  295.8261 3.795944  7.549316       5.437441 
1 1 1 2  12 8  o 356.8977 3.489880  1278.194       24.71930  1293.196       33.08204  1259.231       37.19506  359.3160 4.603475  354.4794 5.246435  4.836578       6.979761 
1 1 1 2  12 9  o 264.9456 2.797565  702.7772       14.81430  718.9017       21.42441  688.0044       20.50686  267.8495 3.999338  262.0418 3.912899  5.807617       5.595130 
1 1 1 2  12 10 o 90.00462 1.381972  80.57219       2.416401  83.11549       3.942823  79.04230       3.057996  91.12800 2.163343  88.88126 1.720270  2.246742       2.763944 
1 1 1 2  12 11 o 79.96724 1.092108  63.97495       1.746276  62.11818       2.453729  65.88058       2.485799  78.79132 1.557106  81.14317 1.531736  -2.351845      2.184215 
1 1 1 2  12 12 o 123.1073 1.279580  151.6535       3.149357  154.6260       4.529222  148.8710       4.382146  124.2736 1.822278  121.9411 1.796829  2.332527       2.559159 
1 1 1 2  12 13 o 87.03348 1.318647  75.65175       2.253036  77.04584       3.557983  74.71854       2.911048  87.68723 2.028792  86.37971 1.685030  1.307518       2.637295 
1 1 1 2  12 14 o 155.1321 1.551982  241.3453       4.815128  242.3378       6.838282  240.3693       6.781315  155.4475 2.199548  154.8168 2.190110  0.6307068      3.103964 
1 1 1 2  12 15 o 116.1995 1.457283  135.4386       3.357615  135.4956       5.093082  135.3947       4.465366  116.1974 2.191564  116.2015 1.921389  -0.4104614E-02 2.914565 
1 1 1 2  12 16 o 18.85909 3.706136  3.789852       1.686524  6.170916       2.203635  0.4231423      2.620335  24.13097 4.734758  13.58721 5.702967  10.54376       7.412271 
1 1 1 2  12 17 o 34.93745 2.623164  12.62167       1.813517  10.77542       2.601406  14.36728       2.529507  32.35528 4.020064  37.51963 3.370911  -5.164345      5.246328 
1 1 1 2  12 18 o 43.95084 2.149595  19.77063       1.887417  20.66894       2.656044  18.85427       2.682575  44.98796 2.951950  42.91372 3.125546  2.074242       4.299191 
1 1 1 2  12 19 o 20.12719 5.522555  4.044309       2.927701  2.955724       3.463730  6.767823       5.478701  17.37041 6.826413  22.88397 8.683002  -5.513557      11.04511 
1 1 1 2  12 20 o 20.64740 5.271578  5.422415       2.834169  8.507556       4.434174  3.291481       3.685192  24.10448 7.938676  17.19033 6.937979  6.914146       10.54316 
1 1 1 2  12 21 o 12.72511 4.057325  0.2337696      2.007485  2.597099       3.624177  -0.8123112     2.411181  15.07894 6.528079  10.37128 4.819930  4.707656       8.114650 
1 1 1 2  13 0  o 249.7960 3.195076  625.1500       15.95068  625.3635       22.56449  624.9368       22.55084  249.8385 4.519116  249.7534 4.517923  0.000000       0.000000 
1 1 1 2  13 1  f 173.0415 1.570324  299.5455       5.434449  301.0051       7.723080  298.1140       7.648406  173.4589 2.226199  172.6242 2.215334  0.8346863      3.140648 
1 1 1 2  13 2  o 398.5095 3.714911  1588.918       28.60344  1581.839       36.02446  1600.994       47.05155  397.4160 4.532337  399.6029 5.887289  -2.186890      7.429821 
1 1 1 2  13 3  o 249.7871 2.614852  624.5036       13.06310  624.6097       18.45556  624.3971       18.49252  249.8086 3.693939  249.7657 3.701974  0.4298401E-01  5.229704 
1 1 1 2  13 4  o 309.5453 3.235040  959.2230       20.02530  970.1683       28.59856  948.6938       28.04951  311.2758 4.593764  307.8148 4.556233  3.461090       6.470079 
1 1 1 2  13 5  o 128.6784 1.408471  165.6173       3.624786  165.2529       5.118078  165.9841       5.134405  128.5364 1.990906  128.8204 1.992853  -0.2840271     2.816943 
1 1 1 2  13 6  o 63.95154 0.8851300 40.82711       1.130620  42.29126       1.651112  39.53443       1.551418  65.02908 1.269519  62.87400 1.233752  2.155087       1.770260 
1 1 1 2  13 7  o 468.7361 4.236149  2202.918       39.71211  2196.248       55.97528  2209.677       56.34940  468.0240 5.979959  469.4483 6.001662  -1.424286      8.472299 
1 1 1 2  13 8  o 98.97824 1.069574  97.98809       2.117242  97.99397       3.004402  97.98228       2.984166  98.98112 1.517664  98.97536 1.507530  0.5760193E-02  2.139147 
1 1 1 2  13 9  o 101.2048 1.201902  102.4715       2.402773  102.4523       3.699694  102.4855       3.159869  101.1931 1.828037  101.2164 1.560947  -0.2332306E-01 2.403804 
1 1 1 2  13 10 o 48.96022 1.214678  23.99228       1.188476  25.20107       1.686573  22.80002       1.675005  50.18614 1.680318  47.73430 1.754509  2.451839       2.429356 
1 1 1 2  13 11 o 192.5496 1.947761  371.4065       7.419996  372.3803       11.36413  370.6829       9.796443  192.7403 2.948044  192.3590 2.546396  0.3812561      3.895522 
1 1 1 2  13 12 o 113.1815 1.314965  127.9261       2.943743  125.9929       3.871538  130.5755       4.532268  112.1812 1.725573  114.1817 1.984673  -2.000481      2.629930 
1 1 1 2  13 13 o 153.5198 1.522419  236.2419       4.674391  236.4702       6.625486  236.0157       6.595786  153.5930 2.156832  153.4466 2.149212  0.1463928      3.044838 
1 1 1 2  13 14 o 107.3510 1.264950  115.4645       2.715718  116.2001       3.828254  114.7194       3.853078  107.6965 1.777334  107.0056 1.800410  0.6909409      2.529900 
1 1 1 2  13 15 o 91.07260 1.420418  83.02751       2.572966  84.89758       3.865138  81.53935       3.447943  91.97772 2.101127  90.16748 1.911966  1.810242       2.840836 
1 1 1 2  13 16 o 15.16276 4.255825  1.246838       1.891937  2.184257       3.049413  0.6601735      2.412372  16.88424 6.457032  13.44128 5.545712  3.442954       8.511650 
1 1 1 2  13 17 o 35.56187 2.476953  12.91599       1.758697  14.01912       2.546594  11.91012       2.431727  37.02526 3.438995  34.09849 3.565741  2.926773       4.953907 
1 1 1 2  13 18 o 12.23138 3.594515  -0.6104413     1.682904  -3.644746      2.421507  2.224316       2.340529  9.003454 4.357649  15.45930 5.717784  -6.455850      7.189031 
1 1 1 2  13 19 f 14.05273 4.415357  -0.7766919E-01 2.460131  -0.5512448     3.258994  0.5496715      3.750945  13.12897 5.908923  14.97649 6.562479  -1.847518      8.830713 
1 1 1 2  13 20 o 25.59519 5.171276  8.780924       2.720129  11.32829       4.452256  7.263779       3.435958  28.11230 7.696374  23.07808 6.908994  5.034216       10.34255 
1 1 1 2  13 21 o 14.57860 4.191154  2.223583       2.220835  -2.362243      4.007506  4.256095       2.667977  11.85833 5.711621  17.29887 6.135185  -5.440540      8.382309 
1 1 1 2  14 0  o 259.9956 4.111589  665.2124       19.62067  646.7676       23.34632  709.5697       36.20460  254.0957 4.597363  265.8954 6.817986  0.000000       0.000000 
1 1 1 2  14 1  o 228.8379 2.235045  525.1745       10.16430  534.8080       13.69656  513.3660       15.16419  231.1884 2.962207  226.4873 3.347691  4.701111       4.470090 
1 1 1 2  14 2  o 178.7187 1.753591  319.5291       6.204369  319.5081       8.210231  319.5571       9.473297  178.7170 2.296992  178.7205 2.650311  -0.3494263E-02 3.507182 
1 1 1 2  14 3  o 443.6624 4.005641  1972.167       35.54217  1961.776       50.04959  1982.739       50.48162  442.4850 5.655514  444.8399 5.674134  -2.354919      8.011282 
1 1 1 2  14 4  o 299.0941 3.308675  901.5419       18.85272  876.3148       31.73077  915.3062       23.43824  295.7795 5.363924  302.4087 3.875260  -6.629120      6.617350 
1 1 1 2  14 5  o 323.1166 2.921870  1044.957       18.88189  1047.332       26.77759  1042.608       26.62908  323.4814 4.138968  322.7519 4.125318  0.7295227      5.843740 
1 1 1 2  14 6  f 166.1920 1.662813  276.6729       5.483466  273.0879       8.262694  279.4947       7.330338  165.2252 2.500434  167.1588 2.192628  -1.933563      3.325625 
1 1 1 2  14 7  o 234.4858 2.140814  550.0536       10.03749  557.6886       14.38341  542.8057       14.01410  236.0704 3.046424  232.9012 3.008594  3.169250       4.281628 
1 1 1 2  14 8  o 76.77754 1.019571  58.93865       1.565078  61.13503       2.235873  56.82859       2.191505  78.17960 1.429959  75.37548 1.453725  2.804115       2.039142 
1 1 1 2  14 9  o 252.7897 2.312399  640.2000       11.69082  642.1279       16.58987  638.2983       16.47733  253.1668 3.276471  252.4125 3.263968  0.7542572      4.624798 
1 1 1 2  14 10 o 70.02103 1.031176  49.04555       1.443934  49.70668       2.059956  48.40693       2.024567  70.48476 1.461278  69.55728 1.455323  0.9274826      2.062353 
1 1 1 2  14 11 o 84.80472 1.166391  71.98228       1.966589  71.95142       2.945482  72.00710       2.641618  84.78441 1.737042  84.82503 1.557098  -0.4061890E-01 2.332782 
1 1 1 2  14 12 o 76.87999 1.188477  59.51763       1.808236  61.85801       2.417606  56.54593       2.724227  78.61253 1.537672  75.14745 1.812588  3.465080       2.376954 
1 1 1 2  14 13 o 37.32027 1.786466  13.95454       1.318409  16.93921       1.919532  11.28913       1.813967  41.10186 2.335092  33.53867 2.704292  7.563194       3.572933 
1 1 1 2  14 14 o 14.60583 3.583313  1.929599       1.295179  2.442171       1.791340  1.368133       1.874830  15.69073 5.040928  13.52093 5.094072  2.169796       7.166626 
1 1 1 2  14 15 o 78.70759 1.418180  62.12202       2.214422  62.35581       3.354009  61.94136       2.948386  78.82298 2.127558  78.59220 1.875750  0.2307739      2.836360 
1 1 1 2  14 16 o 13.25965 3.735240  0.8114772      1.542338  -0.2948406     2.187774  1.904587       2.174675  11.55759 5.038475  14.96171 5.515600  -3.404122      7.470480 
1 1 1 2  14 17 o 42.78291 2.076822  18.64707       1.762702  21.70205       2.526127  15.74799       2.460828  46.25294 2.730775  39.31289 3.129798  6.940052       4.153645 
1 1 1 2  14 18 o 16.41374 3.882605  2.648011       1.755742  4.718778       2.262091  -0.4896862     2.784518  20.37754 5.444812  12.44993 5.536470  7.927607       7.765210 
1 1 1 2  14 19 o 36.14426 3.939077  14.76148       2.844707  15.40102       4.136484  14.18760       3.918415  36.85443 5.611924  35.43409 5.529160  1.420341       7.878153 
1 1 1 2  14 20 o 36.56884 3.317869  14.41391       2.317832  19.30221       4.084574  12.09222       2.814949  40.43947 5.050232  32.69822 4.304438  7.741249       6.635738 
1 1 1 2  14 21 o 13.95255 4.333432  1.914052       2.349751  -0.4100153     4.510592  2.779664       2.752776  13.22365 6.284577  14.68146 5.968134  -1.457811      8.666863 
1 1 1 2  15 0  o 96.67218 1.593854  90.51897       2.783826  86.63095       3.264565  100.8814       5.329574  93.02151 1.756133  100.3229 2.660353  0.000000       0.000000 
1 1 1 2  15 1  o 96.93616 1.050672  93.72923       2.032809  90.29602       2.770032  97.73602       2.992492  95.01789 1.457637  98.85444 1.513585  -3.836548      2.101344 
1 1 1 2  15 2  o 261.3482 2.552131  684.5256       13.23479  691.4196       17.69101  675.7635       19.94464  262.8582 3.365125  259.8383 3.837894  3.019897       5.104263 
1 1 1 2  15 3  o 164.9864 1.628512  272.8250       5.362237  290.1004       7.529073  255.0422       7.638813  170.2990 2.210545  159.6738 2.392007  10.62527       3.257024 
1 1 1 2  15 4  o 175.2916 2.627129  307.3858       9.210274  307.3858       9.210274  ?              ?         175.2916 2.627129  ?        ?         ?              ?        
1 1 1 2  15 5  o 115.0181 1.585016  124.5282       3.479284  158.7543       6.135104  108.3020       4.224271  125.9788 2.434975  104.0574 2.029779  21.92139       3.170032 
1 1 1 2  15 6  o 213.7094 2.109851  457.4429       8.937954  453.6785       13.54495  460.3463       11.89544  212.9207 3.180751  214.4982 2.772853  -1.577484      4.219702 
1 1 1 2  15 7  o 150.5589 1.538911  225.9164       4.570461  221.7659       5.962934  231.8275       7.116106  148.8934 2.002417  152.2244 2.337373  -3.331055      3.077822 
1 1 1 2  15 8  o 113.3882 1.265851  128.6132       2.838618  128.6809       4.352116  128.5631       3.744811  113.4107 1.918741  113.3657 1.651651  0.4496765E-01  2.531703 
1 1 1 2  15 9  o 85.08399 1.113121  71.97992       1.869966  69.76511       2.439368  75.13620       2.912035  83.50922 1.460538  86.65877 1.680174  -3.149551      2.226242 
1 1 1 2  15 10 o 188.0389 1.755063  354.1059       6.600061  356.5894       9.392108  351.6831       9.276755  188.6894 2.488775  187.3884 2.475275  1.301010       3.510126 
1 1 1 2  15 11 o 51.01334 1.329886  26.05095       1.350702  26.08361       2.008509  26.02397       1.825010  51.03975 1.967593  50.98694 1.789683  0.5280685E-01  2.659773 
1 1 1 2  15 12 o 49.18724 1.807469  24.36703       1.769724  25.78767       2.436200  22.77976       2.575110  50.71978 2.401627  47.65469 2.701844  3.065090       3.614937 
1 1 1 2  15 13 o 85.88195 1.316305  73.88147       2.260373  73.82316       3.160955  73.94250       3.233583  85.84887 1.841000  85.91503 1.881850  -0.6616211E-01 2.632611 
1 1 1 2  15 14 o 84.95781 1.227386  72.32130       2.085301  71.91496       2.965686  72.71864       2.932713  84.72041 1.750278  85.19521 1.721173  -0.4748001     2.454773 
1 1 1 2  15 15 o 86.23377 1.374380  74.79373       2.350784  73.40750       3.542480  75.88453       3.142385  85.49644 2.071712  86.97111 1.806568  -1.474670      2.748760 
1 1 1 2  15 16 o 51.43855 1.658083  26.82014       1.698198  28.42587       2.343107  25.04338       2.464737  53.09468 2.206537  49.78241 2.475510  3.312275       3.316165 
1 1 1 2  15 17 f 17.90402 3.931965  3.351383       1.583911  2.431676       2.170377  4.399333       2.316757  15.79563 5.540381  20.01241 5.580822  -4.216784      7.863931 
1 1 1 2  15 18 o 30.80604 2.576938  9.920702       1.587234  9.632431       2.215036  10.22494       2.275564  30.34429 3.649841  31.26779 3.638831  -0.9234982     5.153875 
1 1 1 2  15 19 f 21.24098 5.387424  5.407509       2.855500  4.593410       3.639211  6.711653       4.606080  19.73262 7.148585  22.74934 8.061953  -3.016718      10.77485 
1 1 1 2  15 20 f 14.36199 5.484791  0.000000       0.000000  ?              ?         2.363205       2.197726  ?        ?         14.36199 5.484791  ?              ?        
1 1 1 2  15 21 o 13.01929 4.370820  -1.010915      2.377925  4.624550       5.148306  -2.539217      2.681044  16.56618 7.442885  9.472409 4.584728  7.093772       8.741640 
1 1 1 2  16 0  o 37.76963 0.8176834 14.30313       0.6162438 14.75463       0.8778878 13.86452       0.8652502 38.35969 1.146542  37.17958 1.166133  0.000000       0.000000 
1 1 1 2  16 1  o 408.5984 3.686549  1670.756       30.10526  1709.066       43.56688  1635.745       41.64843  413.0698 5.273550  404.1270 5.152888  8.942749       7.373098 
1 1 1 2  16 2  o 231.1325 2.265813  533.7651       10.34041  539.3443       15.98843  529.7534       13.55750  232.1587 3.443426  230.1063 2.945921  2.052414       4.531626 
1 1 1 2  16 3  o 150.7320 1.960725  225.2363       5.869004  211.1126       7.763125  244.0775       8.966342  145.2691 2.671982  156.1950 2.870241  -10.92589      3.921450 
1 1 1 2  16 4  o 117.5526 1.818799  138.2091       4.276088  138.2091       4.276088  ?              ?         117.5526 1.818799  ?        ?         ?              ?        
1 1 1 2  16 5  o 44.17860 0.9733437 19.54056       0.8580813 17.94754       1.208964  21.15777       1.218108  42.36200 1.426944  45.99520 1.324168  -3.633209      1.946687 
1 1 1 2  16 6  o 281.1844 2.552734  791.4282       14.35567  789.2117       20.25398  793.6656       20.35034  280.7891 3.606618  281.5798 3.613600  -0.7906494     5.105468 
1 1 1 2  16 7  o 75.25047 1.209028  56.64827       1.815402  61.87020       2.595854  51.64942       2.539797  78.64579 1.650345  71.85515 1.767303  6.790642       2.418057 
1 1 1 2  16 8  o 178.8063 2.049170  319.0760       6.864000  317.1112       8.341863  323.1954       12.07863  177.9982 2.343244  179.6144 3.362380  -1.616196      4.098340 
1 1 1 2  16 9  o 148.3367 1.533653  220.1771       4.505732  220.7558       6.871650  219.7407       5.967678  148.4978 2.313720  148.1756 2.013719  0.3222809      3.067306 
1 1 1 2  16 10 o 79.43826 1.030290  63.11444       1.636415  62.16379       2.281202  64.12222       2.348757  78.82256 1.447049  80.05396 1.466983  -1.231392      2.060580 
1 1 1 2  16 11 o 29.17395 1.902957  8.530470       1.110100  8.724099       1.589422  8.346059       1.551117  29.49695 2.694215  28.85095 2.688156  0.6459980      3.805913 
1 1 1 2  16 12 o 110.4651 1.306626  122.3962       2.864130  123.6312       3.829291  120.8280       4.315062  111.1103 1.723194  109.8199 1.964609  1.290367       2.613252 
1 1 1 2  16 13 o 59.05665 1.266343  34.94255       1.495620  35.33723       2.112411  34.54585       2.117851  59.39179 1.778370  58.72150 1.803301  0.6702919      2.532685 
1 1 1 2  16 14 o 29.88286 2.317377  9.034187       1.376787  7.966481       1.957562  10.07931       1.936748  28.11416 3.481451  31.65156 3.059483  -3.537392      4.634753 
1 1 1 2  16 15 o 17.43006 3.762499  3.172992       1.439966  3.553709       1.976098  2.741961       2.102626  18.29586 5.171184  16.56426 5.466667  1.731604       7.524998 
1 1 1 2  16 16 o 31.26150 2.692087  9.919022       1.655069  7.657487       2.220969  12.74330       2.481961  27.24142 4.076457  35.28159 3.517360  -8.040169      5.384173 
1 1 1 2  16 17 o 45.70383 1.990046  21.17345       1.814975  19.82990       2.469394  22.75199       2.676638  44.13871 2.797311  47.26895 2.831285  -3.130245      3.980091 
1 1 1 2  16 18 o 10.73912 3.567249  -2.180155      1.790672  -2.679624      2.176894  -1.135004      3.148998  8.926344 4.277397  12.55190 5.710073  -3.625551      7.134498 
1 1 1 2  16 19 o 46.07545 3.465222  23.62101       3.146230  23.81528       4.138100  23.35485       4.843614  46.72369 4.428267  45.42720 5.331182  1.296482       6.930444 
1 1 1 2  16 20 o 10.62572 3.497410  -0.9946961     1.778828  -2.941587      3.192354  -0.1180066     2.142215  10.53651 5.080545  10.71493 4.807865  -0.1784248     6.994820 
1 1 1 2  17 0  f 113.1414 1.493819  128.1454       3.377288  127.2267       4.736627  129.0955       4.816796  112.7291 2.102522  113.5536 2.122590  0.000000       0.000000 
1 1 1 2  17 1  o 368.3872 3.586890  1361.329       26.23266  1339.228       39.39987  1378.928       35.15853  365.6636 5.387448  371.1108 4.736932  -5.447205      7.173780 
1 1 1 2  17 2  o 260.0359 2.352514  676.5336       12.23410  672.2949       17.19361  680.8804       17.41170  259.2115 3.316522  260.8604 3.337359  -1.648895      4.705028 
1 1 1 2  17 3  o 389.8440 4.324079  1520.308       31.73095  1515.736       38.77055  1529.585       55.22199  389.0809 4.982325  390.6070 7.068740  -1.526062      8.648158 
1 1 1 2  17 4  o 234.8870 2.746376  553.3888       12.68549  545.4274       19.76471  558.9659       16.54230  233.4289 4.233562  236.3450 3.499609  -2.916153      5.492751 
1 1 1 2  17 5  o 71.35542 1.212670  42.30048       1.522006  34.22539       1.723276  70.93892       3.245306  58.49760 1.472946  84.21325 1.926838  -25.71565      2.425340 
1 1 1 2  17 6  o 175.4299 1.628173  307.7635       5.710742  312.8080       8.203809  303.0211       7.954385  176.8234 2.319775  174.0364 2.285264  2.786987       3.256346 
1 1 1 2  17 7  o 144.5159 1.374593  208.9194       3.972682  206.8602       5.574492  211.0445       5.662996  143.7926 1.938380  145.2392 1.949541  -1.446625      2.749187 
1 1 1 2  17 8  o 163.1921 1.660825  266.1074       5.352625  263.6476       7.019074  269.5256       8.274390  162.3047 2.162314  164.0794 2.521459  -1.774750      3.321650 
1 1 1 2  17 9  o 158.2896 1.626214  250.3774       5.084842  254.0686       7.856857  247.7170       6.670108  159.2759 2.466429  157.3032 2.120144  1.972748       3.252427 
1 1 1 2  17 10 o 78.93575 1.024898  62.34486       1.617941  61.47260       2.279137  63.23099       2.297197  78.37904 1.453920  79.49245 1.444915  -1.113403      2.049796 
1 1 1 2  17 11 o 86.10089 1.088592  74.14762       1.873504  72.64533       2.596992  75.77795       2.705402  85.19297 1.524182  87.00881 1.554671  -1.815842      2.177185 
1 1 1 2  17 12 o 124.0418 1.310807  153.8990       3.248406  149.3183       4.469749  159.0266       4.729094  122.0913 1.830495  125.9923 1.876739  -3.901047      2.621614 
1 1 1 2  17 13 o 132.5050 1.380738  175.9403       3.658367  177.4749       5.234940  174.4754       5.114583  133.0675 1.967025  131.9426 1.938185  1.124878       2.761476 
1 1 1 2  17 14 o 62.47298 1.379623  39.09327       1.722665  37.61098       2.386091  40.70700       2.489640  61.23794 1.948213  63.70801 1.953946  -2.470066      2.759246 
1 1 1 2  17 15 o 49.87506 2.266651  25.33474       2.222378  24.30131       3.437147  26.07714       2.913259  48.93478 3.511967  50.81534 2.866516  -1.880558      4.533302 
1 1 1 2  17 16 o 117.4114 1.401218  138.2837       3.282974  146.9671       4.845805  130.9167       4.463389  120.7950 2.005797  114.0279 1.957148  6.767151       2.802437 
1 1 1 2  17 17 o 12.69710 3.655317  0.6053415      1.516119  -0.5136795     2.149560  1.713098       2.138714  11.04920 4.894563  14.34500 5.430344  -3.295806      7.310635 
1 1 1 2  17 18 o 17.82272 4.774422  3.276518       2.412399  4.375313       3.077984  1.526639       3.884294  19.39840 6.614169  16.24705 6.887176  3.151356       9.548844 
1 1 1 2  17 19 o 23.09362 5.970793  6.244810       3.442965  12.76482       6.288660  3.453938       4.114375  28.24608 9.454107  17.94115 7.295294  10.30493       11.94159 
1 1 1 2  17 20 o 12.96146 3.945709  1.332888       1.749433  2.143851       3.070500  0.9430997      2.128743  14.17915 6.070552  11.74377 5.042109  2.435384       7.891418 
1 1 1 2  18 0  o 286.3227 4.510473  813.4536       23.97493  799.4833       28.86003  844.5653       43.06819  282.5193 5.111358  290.1261 7.433135  0.000000       0.000000 
1 1 1 2  18 1  o 441.4642 4.603041  1952.881       40.63827  1938.381       57.03619  1967.833       57.91630  439.8036 6.484280  443.1248 6.534986  -3.321289      9.206081 
1 1 1 2  18 2  o 256.3868 2.837222  659.7762       13.78507  663.8652       16.99772  651.9193       23.56211  257.5846 3.299444  255.1891 4.616600  2.395569       5.674445 
1 1 1 2  18 3  o 408.0854 3.980395  1667.685       32.13048  1672.325       49.24995  1664.246       42.39531  408.5266 6.027753  407.6442 5.200037  0.8823547      7.960791 
1 1 1 2  18 4  o 168.0973 1.785401  282.5917       6.000394  286.6660       8.620553  278.7626       8.357248  169.2715 2.546369  166.9231 2.503324  2.348389       3.570802 
1 1 1 2  18 5  o 247.8152 2.253280  614.4232       11.16529  622.3929       16.00109  606.8605       15.58725  249.3796 3.208179  246.2508 3.164913  3.128815       4.506561 
1 1 1 2  18 6  o 50.08478 0.9950185 25.03812       0.9956540 26.35970       1.447939  23.85271       1.371318  51.33584 1.410262  48.83371 1.404069  2.502125       1.990037 
1 1 1 2  18 7  o 132.0731 1.283430  174.4982       3.389800  172.7875       4.753590  176.2680       4.835256  131.4149 1.808620  132.7313 1.821445  -1.316467      2.566859 
1 1 1 2  18 8  o 167.4724 1.700205  281.0706       5.645560  283.0190       7.520584  278.5552       8.545270  168.1506 2.236265  166.7942 2.561621  1.356415       3.400409 
1 1 1 2  18 9  f 195.4639 1.959638  383.3633       7.600957  378.0695       11.44712  387.5380       10.16541  194.2309 2.946781  196.6969 2.584029  -2.466019      3.919276 
1 1 1 2  18 10 o 135.5455 1.337408  183.8952       3.624724  185.9576       5.193955  181.9372       5.060903  136.2850 1.905549  134.8061 1.877104  1.478882       2.674816 
1 1 1 2  18 11 o 89.64490 1.242191  80.87559       2.183910  78.30026       3.414740  82.65804       2.840873  88.41926 1.930993  90.87054 1.563143  -2.451286      2.484381 
1 1 1 2  18 12 o 11.07170 3.216513  0.2887813      1.169802  0.9462212      1.640055  -0.3920912     1.669026  12.15631 4.714549  9.987084 4.376853  2.169227       6.433026 
1 1 1 2  18 13 o 53.25920 1.349912  28.41513       1.437410  29.48617       2.054413  27.38800       2.011863  54.24287 1.893717  52.27553 1.924287  1.967342       2.699823 
1 1 1 2  18 14 o 79.73103 1.259632  63.72119       2.008057  64.08902       2.878143  63.37231       2.802990  79.95312 1.799894  79.50896 1.762688  0.4441605      2.519264 
1 1 1 2  18 15 o 79.03450 1.305609  62.73892       2.063000  64.77695       2.920158  60.70825       2.914894  80.32121 1.817800  77.74780 1.874583  2.573402       2.611218 
1 1 1 2  18 16 o 29.25516 2.715429  8.860476       1.560052  9.153143       2.044312  8.452396       2.413974  29.92145 3.416131  28.58887 4.221879  1.332584       5.430858 
1 1 1 2  18 17 o 54.71088 1.684747  30.18255       1.834393  32.33594       2.765167  28.48998       2.451508  56.41890 2.450569  53.00286 2.312619  3.416039       3.369494 
1 1 1 2  18 18 o 45.35846 3.074929  21.59120       2.690120  24.60247       4.542582  19.96475       3.338485  47.36511 4.795283  43.35181 3.850456  4.013302       6.149858 
1 1 1 2  18 19 o 18.51817 4.598628  4.258812       2.145328  5.478680       3.100917  3.138909       2.971146  20.44533 6.638727  16.59101 6.365283  3.854319       9.197256 
1 1 1 2  18 20 o 9.334229 3.208706  -2.540097      1.750052  -2.167971      3.016104  -2.728971      2.148758  10.38610 4.990867  8.282358 4.034157  2.103741       6.417412 
1 1 1 2  19 0  o 114.5884 1.857536  131.3876       4.015234  131.9884       6.937401  131.0850       4.923747  114.7524 3.027435  114.4245 2.153229  0.000000       0.000000 
1 1 1 2  19 1  o 239.4564 2.505220  571.2914       11.95646  602.7824       17.82278  545.5217       16.12272  245.4262 3.630985  233.4866 3.452602  11.93964       5.010440 
1 1 1 2  19 2  o 291.3379 3.044514  847.5762       17.70485  816.8792       24.14181  883.2983       26.04302  285.6512 4.225749  297.0246 4.383984  -11.37332      6.089028 
1 1 1 2  19 3  o 363.3351 3.290198  1321.805       23.90252  1302.148       33.33923  1342.595       34.28724  360.5605 4.623250  366.1098 4.682645  -5.549286      6.580396 
1 1 1 2  19 4  o 205.1716 1.873902  421.1512       7.689126  418.1398       10.81555  424.2286       10.93354  204.4303 2.645291  205.9129 2.654895  -1.482651      3.747803 
1 1 1 2  19 5  o 203.6467 2.019960  415.9731       8.163019  407.5646       12.27112  422.6478       10.93293  201.7851 3.040641  205.5082 2.659973  -3.723160      4.039919 
1 1 1 2  19 6  o 305.6282 2.631434  936.6650       16.01217  926.4916       23.73313  945.1647       21.69336  304.0756 3.902505  307.1809 3.531039  -3.105255      5.262868 
1 1 1 2  19 7  o 261.7794 2.583750  686.8726       13.38499  686.5944       17.69160  687.2454       20.46921  261.7625 3.379323  261.7964 3.909377  -0.3387451E-01 5.167500 
1 1 1 2  19 8  o 218.5730 2.169789  479.0204       9.395090  477.2660       14.29183  480.3556       12.46755  218.1864 3.275141  218.9595 2.846998  -0.7730713     4.339579 
1 1 1 2  19 9  o 100.7723 1.099099  101.5668       2.214334  99.77790       3.080420  103.4796       3.185294  99.85511 1.542445  101.6895 1.566187  -1.834351      2.198199 
1 1 1 2  19 10 o 90.13396 1.070111  81.25622       1.928392  79.07737       2.684985  83.57755       2.771383  88.88701 1.510336  91.38092 1.516390  -2.493912      2.140223 
1 1 1 2  19 11 o 27.29562 2.268322  7.266693       1.201177  6.646942       1.499218  8.377730       2.007337  25.72979 2.913389  28.86144 3.477541  -3.131651      4.536643 
1 1 1 2  19 12 o 48.04325 1.375521  23.16887       1.318513  24.95641       1.861426  21.36887       1.867909  49.91024 1.864774  46.17625 2.022586  3.733994       2.751043 
1 1 1 2  19 13 o 10.00101 2.936445  -0.9617878     1.142984  -3.170932      1.589406  1.404220       1.644867  6.898300 3.383655  13.10372 4.800180  -6.205423      5.872891 
1 1 1 2  19 14 o 23.94102 2.882981  5.984972       1.332238  5.118505       1.927441  6.777611       1.843498  22.01110 4.533460  25.87094 3.562874  -3.859840      5.765963 
1 1 1 2  19 15 f 79.13078 1.427309  62.91545       2.228128  62.37466       2.914593  63.67593       3.456308  78.76310 1.850227  79.49847 2.173821  -0.7353668     2.854617 
1 1 1 2  19 16 o 13.48084 3.705990  1.245469       1.412763  0.9177568      1.826781  1.733141       2.228458  12.35465 4.924994  14.60704 5.539123  -2.252388      7.411980 
1 1 1 2  19 17 o 47.50825 1.840901  23.12365       1.745254  21.68467       2.491126  24.51075       2.445822  46.01134 2.707078  49.00516 2.495474  -2.993813      3.681801 
1 1 1 2  19 18 o 20.76042 5.806186  4.848640       3.338316  5.414917       6.296471  4.627219       3.937252  21.64052 8.946366  19.88032 7.403359  1.760199       11.61237 
1 1 1 2  19 19 o 18.29003 4.454737  4.255721       1.981992  3.597737       2.709836  5.012621       2.906398  17.06948 6.170114  19.51057 6.427162  -2.441092      8.909473 
1 1 1 2  19 20 o 25.91804 3.947448  8.999011       1.957666  8.088549       3.221171  9.532261       2.465176  23.39934 6.598603  28.43674 4.334491  -5.037403      7.894895 
1 1 1 2  20 0  o 242.9032 3.835658  588.8075       17.46727  599.4672       30.65267  583.6816       21.25612  244.4192 6.279696  241.3871 4.406189  0.000000       0.000000 
1 1 1 2  20 1  o 102.7988 1.056932  105.8702       2.156369  107.1711       2.886315  104.2269       3.244071  103.5158 1.394142  102.0817 1.588958  1.434090       2.113864 
1 1 1 2  20 2  o 224.9969 2.044359  506.3553       9.196778  498.4377       12.81857  514.7540       13.20234  223.1861 2.871722  226.8077 2.910469  -3.621613      4.088718 
1 1 1 2  20 3  o 284.7943 2.788039  813.0883       15.74126  804.0265       23.82478  820.1089       20.97041  283.3609 4.203964  286.2276 3.663240  -2.866699      5.576077 
1 1 1 2  20 4  o 122.3492 1.506269  147.5342       3.534721  157.4944       5.994548  142.2251       4.376526  125.4605 2.389017  119.2379 1.835208  6.222679       3.012539 
1 1 1 2  20 5  o 116.9666 1.306853  136.1749       3.048703  127.5275       4.128778  146.5428       4.520887  112.9046 1.828437  121.0286 1.867694  -8.123993      2.613707 
1 1 1 2  20 6  o 208.4235 2.065423  434.1742       8.492930  440.2122       13.18011  429.8869       11.10608  209.6363 3.143566  207.2107 2.679901  2.425629       4.130845 
1 1 1 2  20 7  o 210.3994 2.383144  440.7996       9.363841  435.7393       11.33354  451.6831       16.62120  208.5917 2.716680  212.2071 3.916268  -3.615463      4.766288 
1 1 1 2  20 8  o 44.44961 1.310784  20.53999       1.116608  16.45457       1.740365  23.39835       1.455728  40.54101 2.146426  48.35822 1.505150  -7.817207      2.621568 
1 1 1 2  20 9  o 142.2999 1.377949  202.7174       3.921205  204.0632       5.594378  201.4178       5.497726  142.7631 1.959322  141.8366 1.938049  0.9264984      2.755898 
1 1 1 2  20 10 o 69.34318 1.101220  48.24704       1.522794  46.26532       2.211294  50.03450       2.100115  67.98256 1.626369  70.70380 1.485150  -2.721237      2.202441 
1 1 1 2  20 11 o 37.64450 1.517885  14.23164       1.140555  15.01784       1.597143  13.41345       1.629314  38.71087 2.062913  36.57814 2.227169  2.132725       3.035769 
1 1 1 2  20 12 o 54.17624 1.376108  29.33895       1.473530  28.91924       1.934400  29.91917       2.274421  53.72467 1.800290  54.62782 2.081743  -0.9031448     2.752217 
1 1 1 2  20 13 o 30.34826 2.288282  9.327050       1.380811  8.687060       2.019265  9.889165       1.892425  29.35074 3.439887  31.34577 3.018629  -1.995031      4.576565 
1 1 1 2  20 14 o 21.96885 3.713024  5.430555       1.575744  3.843011       2.830920  6.143215       1.896732  19.37762 6.343160  24.56008 3.861413  -5.182457      7.426048 
1 1 1 2  20 15 o 44.10970 1.775925  19.47380       1.555898  16.65611       2.089478  22.98061       2.331031  40.55423 2.576153  47.66516 2.445215  -7.110931      3.551850 
1 1 1 2  20 16 o 34.13782 2.258358  12.17159       1.503119  13.44693       1.990194  10.47811       2.293360  36.36539 2.736385  31.91024 3.593455  4.455149       4.516715 
1 1 1 2  20 17 f 54.80026 2.298443  31.04397       2.510432  30.07936       3.391745  32.21269       3.733363  53.92372 3.144948  55.67680 3.352710  -1.753075      4.596886 
1 1 1 2  20 18 o 13.28807 4.471687  -3.308761      2.925534  -1.715825      5.281805  -4.013749      3.513774  15.42515 7.155197  11.15099 5.365359  4.274165       8.943374 
1 1 1 2  20 19 o 15.63770 3.979248  2.984182       1.657208  4.013185       2.250375  1.764949       2.449569  17.60476 5.649421  13.67064 5.605505  3.934122       7.958496 
1 1 1 2  20 20 o 18.42404 4.505656  4.657978       1.971287  7.723365       3.393792  3.097149       2.421699  21.77732 6.932664  15.07075 5.756903  6.706571       9.011312 
1 1 1 2  21 0  o 100.7573 1.688049  99.70641       3.124969  106.8003       5.760312  96.74793       3.719954  103.2155 2.794965  98.29910 1.893729  0.000000       0.000000 
1 1 1 2  21 1  o 256.3751 2.503045  659.5887       12.75919  641.4451       18.95796  674.6124       17.25102  253.1290 3.744723  259.6211 3.322346  -6.492081      5.006090 
1 1 1 2  21 2  o 458.4777 5.088944  2103.220       43.73612  2135.146       76.88267  2087.946       53.17923  460.6868 8.344354  456.2687 5.827622  4.418091       10.17789 
1 1 1 2  21 3  o 145.5908 1.472582  212.0917       4.237918  211.9039       6.507605  212.2299       5.584406  145.5296 2.235835  145.6520 1.917037  -0.1224213     2.945163 
1 1 1 2  21 4  o 336.8318 3.293700  1138.166       21.97576  1133.552       33.43830  1141.673       29.15664  336.1674 4.973461  337.4963 4.319550  -1.328979      6.587399 
1 1 1 2  21 5  o 74.30434 0.9430847 55.43739       1.390854  57.11134       1.871998  53.37471       2.078023  75.56265 1.238706  73.04602 1.422407  2.516632       1.886169 
1 1 1 2  21 6  o 82.80768 1.109468  68.92431       1.827281  64.79619       2.678728  72.51694       2.498958  80.47544 1.664314  85.13991 1.467560  -4.664467      2.218935 
1 1 1 2  21 7  o 97.35471 0.9837338 95.04295       1.904932  92.59917       2.826341  97.07713       2.578628  96.20267 1.468952  98.50675 1.308858  -2.304085      1.967468 
1 1 1 2  21 8  o 101.8165 1.176299  103.4565       2.360872  105.4450       3.679191  102.0645       3.078178  102.6394 1.792289  100.9935 1.523948  1.645905       2.352598 
1 1 1 2  21 9  o 134.3977 1.318900  180.8378       3.544770  182.2034       5.056746  179.5184       4.970490  134.8957 1.874317  133.8997 1.856049  0.9959412      2.637799 
1 1 1 2  21 10 o 78.60132 1.357471  61.50694       1.950412  62.80386       3.595827  60.96632       2.321604  79.15951 2.271254  78.04314 1.487385  1.116371       2.714942 
1 1 1 2  21 11 o 88.74103 1.306097  78.73167       2.218705  78.36930       2.760052  79.39354       3.730082  88.47406 1.559809  89.00800 2.095364  -0.5339355     2.612193 
1 1 1 2  21 12 o 98.67437 1.287805  97.61137       2.519253  97.95345       3.351885  97.16727       3.819207  98.88628 1.694818  98.46246 1.939423  0.4238281      2.575610 
1 1 1 2  21 13 o 53.53302 1.457052  28.74403       1.554850  28.88274       2.296592  28.62664       2.112684  53.64510 2.140542  53.42095 1.977392  0.2241478      2.914104 
1 1 1 2  21 14 o 42.51629 2.101648  17.41048       1.660765  16.08898       1.976311  20.58640       3.063771  39.96697 2.472430  45.06561 3.399234  -5.098640      4.203297 
1 1 1 2  21 15 o 102.3190 1.339807  105.3822       2.741448  106.6843       3.865816  104.0650       3.888268  102.9610 1.877321  101.6771 1.912067  1.283852       2.679615 
1 1 1 2  21 16 o 78.60391 1.506202  62.18464       2.332187  61.03833       3.033155  63.84243       3.647625  77.78725 1.949648  79.42057 2.296398  -1.633316      3.012403 
1 1 1 2  21 17 o 17.56857 4.640759  3.154591       2.243642  4.150331       3.073905  2.019249       3.282317  19.05874 6.602221  16.07841 6.523592  2.980330       9.281518 
1 1 1 2  21 18 o 19.26586 5.226527  3.123347       2.534591  8.033213       5.132977  1.540190       2.914718  23.86294 8.505139  14.66877 6.076920  9.194161       10.45305 
1 1 1 2  21 19 f 32.81505 2.740036  12.09180       1.795329  12.65533       2.520375  11.51131       2.557999  33.71613 3.737641  31.91398 4.007647  1.802145       5.480073 
1 1 1 2  22 0  o 166.8527 2.163345  278.7056       7.211487  274.4795       10.04670  283.1973       10.35757  165.5490 3.036638  168.1564 3.082056  0.000000       0.000000 
1 1 1 2  22 1  o 173.0465 1.713126  297.8969       5.823042  308.7516       9.215847  290.6834       7.512732  175.6452 2.623427  170.4478 2.203823  5.197433       3.426252 
1 1 1 2  22 2  o 93.88623 0.9147805 88.13450       1.717303  86.87495       2.397271  89.46219       2.461260  93.19755 1.286124  94.57491 1.301222  -1.377365      1.829561 
1 1 1 2  22 3  o 162.8669 1.730047  265.3904       5.633917  268.5137       8.076278  262.4297       7.863123  163.7990 2.465301  161.9347 2.427869  1.864365       3.460095 
1 1 1 2  22 4  o 221.1298 2.016276  489.4957       8.915128  495.6516       12.77311  483.6483       12.44893  222.4831 2.870581  219.7765 2.832178  2.706543       4.032551 
1 1 1 2  22 5  o 95.07085 0.9663532 90.37376       1.836987  88.50679       2.563530  92.34429       2.633673  94.06216 1.362679  96.07952 1.370569  -2.017357      1.932706 
1 1 1 2  22 6  o 54.14042 0.9418294 29.35617       1.018532  30.16646       1.418064  28.49268       1.463871  54.91365 1.291176  53.36718 1.371508  1.546471       1.883659 
1 1 1 2  22 7  o 209.0030 1.977227  439.5942       8.062394  428.7847       12.82502  446.6574       10.36708  206.8224 3.100491  211.1835 2.454519  -4.361053      3.954454 
1 1 1 2  22 8  o 30.27734 1.503003  9.081779       0.9008614 9.848861       1.396995  8.535724       1.178670  31.35786 2.227504  29.19682 2.018490  2.161039       3.006007 
1 1 1 2  22 9  o 31.17482 1.526419  9.702417       0.9484862 10.90315       1.383047  8.636271       1.303232  32.99099 2.096099  29.35866 2.219502  3.632326       3.052838 
1 1 1 2  22 10 o 65.95650 1.213941  43.10997       1.554695  41.73271       1.960492  45.44370       2.552006  64.56282 1.518282  67.35017 1.894580  -2.787354      2.427883 
1 1 1 2  22 11 o 66.06702 1.175334  43.53919       1.545019  45.40758       2.324732  42.06105       2.067748  67.32719 1.726444  64.80685 1.595316  2.520332       2.350668 
1 1 1 2  22 12 o 109.7504 1.421534  120.7566       3.120209  121.8099       4.427843  119.7176       4.397597  110.2260 2.008528  109.2748 2.012174  0.9512863      2.843067 
1 1 1 2  22 13 o 43.07826 1.627462  18.64759       1.401722  19.31637       1.997930  17.99929       1.967098  43.84090 2.278614  42.31561 2.324317  1.525291       3.254924 
1 1 1 2  22 14 o 20.24884 3.063423  4.101816       1.236044  2.578031       1.612144  6.275120       1.925317  15.71426 4.738203  24.78341 3.884285  -9.069151      6.126846 
1 1 1 2  22 15 o 52.38073 1.578342  27.63886       1.636720  27.27053       2.159620  28.13592       2.508765  52.00525 2.076348  52.75622 2.377696  -0.7509766     3.156685 
1 1 1 2  22 16 o 32.29828 2.547815  10.51362       1.623446  8.945669       2.101323  12.83526       2.556954  29.39999 3.573680  35.19657 3.632390  -5.796577      5.095630 
1 1 1 2  22 17 o 27.57184 4.080567  8.884528       2.180106  7.936489       3.055999  9.867005       3.111009  25.86559 6.015709  29.27809 5.515011  -3.412498      8.161134 
1 1 1 2  22 18 o 36.95084 3.244467  15.31586       2.395746  14.53249       3.355089  16.13083       3.422097  35.91405 4.670997  37.98763 4.504226  -2.073574      6.488934 
1 1 1 2  22 19 o 9.831732 3.282874  -1.362003      1.714094  -0.4579305     2.379392  -2.337359      2.471415  10.47330 4.836800  9.190159 4.440091  1.283145       6.565747 
1 1 1 2  23 0  o 197.3332 2.545738  388.9307       10.01575  373.8546       13.60909  406.7458       14.79379  193.1774 3.525054  201.4890 3.673843  0.000000       0.000000 
1 1 1 2  23 1  o 187.9848 1.714086  353.6652       6.444415  354.1660       9.129072  353.1678       9.098563  188.1173 2.426431  187.8522 2.421734  0.2650146      3.428172 
1 1 1 2  23 2  o 236.4408 2.317773  560.4584       10.86204  556.1149       16.46937  563.8021       14.45039  235.6030 3.495154  237.2786 3.045026  -1.675598      4.635546 
1 1 1 2  23 3  o 45.02607 0.8092502 20.28780       0.7282775 19.95435       1.043623  20.60431       1.016782  44.66507 1.168276  45.38708 1.120122  -0.7220154     1.618500 
1 1 1 2  23 4  o 47.62260 0.8967212 22.84255       0.8340956 21.93160       1.316983  23.45267       1.077816  46.82272 1.406351  48.42247 1.112930  -1.599754      1.793442 
1 1 1 2  23 5  o 108.7991 1.140917  118.6050       2.470128  120.1722       3.342311  116.7188       3.666768  109.5955 1.524840  108.0027 1.697535  1.592751       2.281833 
1 1 1 2  23 6  o 208.7146 1.912821  436.0939       7.980407  427.1817       11.06879  445.7417       11.51652  206.4990 2.680107  210.9302 2.729938  -4.431168      3.825641 
1 1 1 2  23 7  o 69.75537 1.085135  48.51080       1.466086  47.97193       1.850055  49.42044       2.403697  69.24273 1.335920  70.26801 1.710378  -1.025276      2.170271 
1 1 1 2  23 8  o 100.6387 1.525784  93.91652       2.887050  124.0992       5.289012  81.10632       3.445671  111.2808 2.376426  89.99660 1.914334  21.28424       3.051569 
1 1 1 2  23 9  f 60.68663 1.089405  36.95285       1.318926  35.23555       1.904709  38.53485       1.828134  59.32619 1.605285  62.04707 1.473184  -2.720879      2.178809 
1 1 1 2  23 10 o 75.73432 1.068226  57.22889       1.614049  60.05926       2.386192  54.84167       2.191442  77.45306 1.540412  74.01558 1.480392  3.437485       2.136453 
1 1 1 2  23 11 o 74.11465 1.137223  54.98949       1.685346  53.73504       2.355698  56.30481       2.412184  73.24915 1.608004  74.98016 1.608548  -1.731003      2.274446 
1 1 1 2  23 12 o 114.6718 1.286091  131.7595       2.948421  134.1620       4.241904  129.5139       4.101057  115.6803 1.833460  113.6633 1.804037  2.016968       2.572183 
1 1 1 2  23 13 o 24.58831 3.562216  7.654057       1.532078  3.636251       2.945423  9.144332       1.793852  19.10205 6.470175  30.07456 2.982341  -10.97250      7.124431 
1 1 1 2  23 14 o 51.62237 1.692502  26.69488       1.737779  29.32061       2.632177  24.66611       2.313693  53.83977 2.444455  49.40497 2.341559  4.434799       3.385005 
1 1 1 2  23 15 o 31.70764 2.299315  10.29186       1.447430  10.38594       1.939387  10.17356       2.174718  31.91565 3.038301  31.49963 3.451975  0.4160194      4.598631 
1 1 1 2  23 16 o 43.11375 1.754187  18.98312       1.510167  19.02911       2.079626  18.93181       2.196567  43.19505 2.407250  43.03246 2.552221  0.1625862      3.508374 
1 1 1 2  23 17 o 15.60897 4.451731  0.5138715      2.464819  4.704514       3.539043  -3.433659      3.434854  19.87906 7.064501  11.33888 5.418899  8.540172       8.903462 
1 1 1 2  23 18 o 11.79255 3.772919  -0.4887090     1.917630  0.4176182      2.758076  -1.336828      2.668040  12.71782 5.599631  10.86729 5.058045  1.850530       7.545839 
1 1 1 2  23 19 o 17.51235 4.089466  4.085332       1.677633  5.332613       2.541502  3.122198       2.233324  19.54572 5.960366  15.47898 5.600800  4.066741       8.178931 
1 1 1 2  24 0  o 130.1248 2.086400  172.0256       5.225763  178.9882       6.639223  160.6879       8.472110  133.6814 2.485143  126.5681 3.352062  0.000000       0.000000 
1 1 1 2  24 1  o 179.5204 1.640334  322.5033       5.888398  318.7393       8.233132  326.4448       8.425091  178.4493 2.306855  180.5915 2.332638  -2.142212      3.280668 
1 1 1 2  24 2  o 76.23237 0.8500142 57.83417       1.277091  56.46314       1.660613  59.81885       1.997980  75.13371 1.105105  77.33103 1.291836  -2.197327      1.700028 
1 1 1 2  24 3  o 29.83523 0.8433095 8.693214       0.4971451 7.289664       0.6494763 10.67924       0.7725775 26.99568 1.202927  32.67479 1.182223  -5.679110      1.686619 
1 1 1 2  24 4  o 186.4477 1.713496  347.9663       6.388006  342.9654       8.915771  353.2415       9.157071  185.0731 2.408716  187.8223 2.437696  -2.749207      3.426992 
1 1 1 2  24 5  o 131.7382 1.347122  173.7479       3.519834  174.0247       4.687441  173.3899       5.329790  131.8663 1.777346  131.6100 2.024842  0.2562561      2.694243 
1 1 1 2  24 6  o 172.7743 1.856115  299.0640       6.413095  302.0868       9.151327  296.1469       8.989800  173.6307 2.635285  171.9179 2.614562  1.712784       3.712231 
1 1 1 2  24 7  o 27.53444 1.128630  7.529696       0.6190826 8.443356       0.9216508 6.778539       0.8356792 29.04483 1.586601  26.02405 1.605591  3.020786       2.257260 
1 1 1 2  24 8  o 64.58296 0.9951658 41.01068       1.229572  44.21398       2.101613  39.34355       1.516139  66.46001 1.581111  62.70591 1.208928  3.754105       1.990332 
1 1 1 2  24 9  o 7.872826 2.564565  -1.052579      0.9366302 -0.9174422     1.366905  -1.172189      1.285986  8.192182 3.736190  7.553469 3.514096  0.6387124      5.129131 
1 1 1 2  24 10 o 75.97520 1.255023  57.95629       1.849527  58.37355       2.349927  57.27707       2.998194  76.35197 1.538878  75.59842 1.982974  0.7535553      2.510046 
1 1 1 2  24 11 o 55.54797 1.478856  30.70914       1.578485  30.12279       1.966397  31.77156       2.646943  54.82833 1.793231  56.26761 2.352102  -1.439274      2.957712 
1 1 1 2  24 12 o 66.88504 1.325424  44.65495       1.764884  42.83617       2.366137  46.93580       2.649712  65.36338 1.809987  68.40671 1.936734  -3.043327      2.650847 
1 1 1 2  24 13 o 47.64096 1.923504  23.65602       1.699559  25.13103       2.087790  20.75842       2.926243  50.00122 2.087739  45.28070 3.231225  4.720520       3.847008 
1 1 1 2  24 14 o 34.55576 1.976227  12.11171       1.365361  11.99755       1.950113  12.22148       1.912268  34.38898 2.835375  34.72253 2.753642  -0.3335533     3.952454 
1 1 1 2  24 15 o 32.07906 2.184227  10.49430       1.399939  10.02094       1.928692  11.02140       2.035228  31.31820 3.079188  32.83993 3.098710  -1.521730      4.368455 
1 1 1 2  24 16 o 49.01289 2.367220  24.83735       2.312985  27.35054       3.435018  22.75262       3.128531  51.26516 3.350246  46.76063 3.345262  4.504524       4.734441 
1 1 1 2  24 17 o 22.99743 4.628879  6.570178       2.256114  7.428050       3.063498  5.553495       3.335023  24.80124 6.189163  21.19361 6.884792  3.607622       9.257758 
1 1 1 2  24 18 o 23.94346 3.798493  7.144300       1.776391  5.966538       2.401272  8.567950       2.640065  21.54448 5.542137  26.34245 5.196049  -4.797977      7.596987 
1 1 1 2  24 19 o 10.81507 3.394746  0.3068250      1.482363  -0.2348975     2.147950  0.7994739      2.048352  10.29300 4.691402  11.33713 4.907947  -1.044127      6.789492 
1 1 1 2  25 0  f 187.1071 2.417856  350.4243       9.033096  360.1780       13.11502  341.6212       12.45962  189.5788 3.461567  184.6354 3.376635  0.000000       0.000000 
1 1 1 2  25 1  o 150.0456 1.383012  225.3063       4.150275  225.0066       5.858010  225.6084       5.880808  149.9456 1.953379  150.1456 1.958368  -0.2000732     2.766025 
1 1 1 2  25 2  o 26.29642 0.9500043 6.887933       0.4875438 6.784637       0.6223487 7.052039       0.7844298 26.04336 1.194832  26.54948 1.477298  -0.5061188     1.900009 
1 1 1 2  25 3  o 178.5859 1.560544  319.4932       5.544989  321.1360       7.481559  317.4908       8.259647  179.1067 2.088575  178.0651 2.319278  1.041656       3.121089 
1 1 1 2  25 4  o 128.3649 1.222921  164.8801       3.139159  165.9107       4.482937  163.8887       4.397187  128.7578 1.740841  127.9721 1.718026  0.7857666      2.445841 
1 1 1 2  25 5  o 97.25682 1.289008  95.73740       2.472001  102.5213       3.307120  87.14798       3.721290  101.2139 1.633728  93.29971 1.994267  7.914223       2.578016 
1 1 1 2  25 6  o 129.9868 1.247975  169.1354       3.244334  167.5744       4.576962  170.7118       4.599485  129.3837 1.768755  130.5898 1.761042  -1.206146      2.495950 
1 1 1 2  25 7  o 164.6550 1.537013  271.6142       5.061347  272.3370       7.193296  270.9055       7.122876  164.8708 2.181494  164.4392 2.165808  0.4316406      3.074027 
1 1 1 2  25 8  o 65.43338 1.307201  42.91908       1.709286  41.44574       2.436552  44.34673       2.398489  64.32418 1.893963  66.54258 1.802221  -2.218399      2.614402 
1 1 1 2  25 9  o 127.4106 1.406081  162.3341       3.530221  160.8452       4.603635  164.4593       5.500103  126.7231 1.816415  128.0981 2.146832  -1.375053      2.812161 
1 1 1 2  25 10 o 90.03381 1.392010  80.58274       2.438195  84.04572       3.972875  78.49036       3.088156  91.55116 2.169757  88.51646 1.744396  3.034691       2.784019 
1 1 1 2  25 11 o 80.76604 1.238921  65.50584       1.988305  66.59902       2.676831  64.16038       2.969693  81.53001 1.641623  80.00208 1.856010  1.527931       2.477842 
1 1 1 2  25 12 o 45.72806 1.816488  20.96591       1.561557  20.76077       1.903066  21.38869       2.732013  45.44669 2.093735  46.00943 2.968970  -0.5627441     3.632976 
1 1 1 2  25 13 o 9.111488 2.976977  -1.425766      1.271485  -1.765494      1.718086  -1.014402      1.890566  8.432866 3.960294  9.790111 4.445857  -1.357244      5.953954 
1 1 1 2  25 14 f 29.89229 2.216601  9.153796       1.310050  7.534175       1.840014  10.81883       1.865633  27.14905 3.388728  32.63554 2.858285  -5.486490      4.433201 
1 1 1 2  25 15 o 41.43818 1.742460  17.40354       1.442182  16.40630       1.982362  18.52479       2.101998  40.17975 2.466867  42.69661 2.461551  -2.516865      3.484920 
1 1 1 2  25 16 o 16.62416 4.498369  2.726895       2.094473  2.286859       2.989782  3.150965       2.935042  15.99846 6.324750  17.24986 6.398345  -1.251404      8.996737 
1 1 1 2  25 17 o 12.06499 3.891152  -0.8467697     2.089855  -0.7174256     2.906312  -0.9852565     3.007276  12.08352 5.493966  12.04646 5.511858  0.3705692E-01  7.782303 
1 1 1 2  25 18 o 22.03431 3.980687  6.354967       1.762601  6.115621       2.481844  6.598545       2.503688  21.55159 5.678047  22.51702 5.580614  -0.9654369     7.961373 
1 1 1 2  26 0  o 17.41691 1.767266  3.235491       0.5739154 3.543251       0.7846757 2.881469       0.8415873 18.44107 2.178716  16.39275 2.783185  0.000000       0.000000 
1 1 1 2  26 1  o 92.03316 0.8989054 84.73276       1.654538  85.10638       2.350268  84.36567       2.329607  92.23420 1.274076  91.83211 1.268406  0.4020920      1.797811 
1 1 1 2  26 2  o 108.5859 1.114717  117.9826       2.397612  117.9794       3.652443  117.9850       3.178265  108.5799 1.681914  108.5919 1.463399  -0.1190948E-01 2.229433 
1 1 1 2  26 3  o 193.3765 1.829291  373.8372       6.836569  371.7122       8.610983  377.4608       11.24433  192.6762 2.234573  194.0767 2.896878  -1.400513      3.658581 
1 1 1 2  26 4  o 79.19603 0.9589666 62.72411       1.518526  61.39830       2.118145  64.12611       2.178153  78.33554 1.351969  80.05652 1.360384  -1.720978      1.917933 
1 1 1 2  26 5  o 84.42574 0.9764863 71.39327       1.633719  70.78587       2.478674  71.85983       2.172364  84.10423 1.473573  84.74723 1.281673  -0.6429977     1.952973 
1 1 1 2  26 6  o 196.9411 1.956685  389.1721       7.636592  390.1386       10.14491  387.9083       11.60038  197.2637 2.571410  196.6186 2.949969  0.6450195      3.913370 
1 1 1 2  26 7  o 121.6857 1.359340  148.2949       3.307842  149.2538       4.720990  147.3702       4.636152  122.0709 1.933708  121.3005 1.911020  0.7704315      2.718680 
1 1 1 2  26 8  o 21.52647 1.783430  4.929359       0.7053451 3.867774       1.192799  5.500173       0.8746566 19.62105 3.039591  23.43190 1.866380  -3.810848      3.566859 
1 1 1 2  26 9  o 105.9289 1.297690  112.4445       2.745308  112.1951       3.988460  112.6690       3.784470  105.8115 1.884700  106.0462 1.784349  -0.2347031     2.595380 
1 1 1 2  26 10 o 87.76741 1.125558  77.15969       1.975090  74.59741       2.784094  79.75577       2.802395  86.29855 1.613060  89.23627 1.570211  -2.937729      2.251116 
1 1 1 2  26 11 o 85.06567 1.328598  72.54081       2.259990  73.94724       3.231349  71.19410       3.161996  85.87221 1.881487  84.25913 1.876352  1.613075       2.657196 
1 1 1 2  26 12 o 90.37175 1.593904  81.63932       2.614890  83.41706       4.876064  80.92169       3.098041  90.94557 2.680759  89.79792 1.725007  1.147652       3.187808 
1 1 1 2  26 13 o 71.49934 1.711399  51.30893       2.194680  50.84784       2.580193  52.51543       4.173719  71.09081 1.814716  71.90788 2.902130  -0.8170624     3.422799 
1 1 1 2  26 14 o 46.44988 1.571019  21.81198       1.459444  21.77691       2.056812  21.84754       2.071194  46.41364 2.215742  46.48612 2.227756  -0.7247925E-01 3.142039 
1 1 1 2  26 15 o 28.90253 2.358190  8.663402       1.362375  8.314383       1.891903  9.039325       1.963469  28.29599 3.343059  29.50907 3.326891  -1.213078      4.716381 
1 1 1 2  26 16 o 20.08681 4.653798  4.836347       2.161236  4.310232       3.015666  5.391916       3.098932  19.13963 6.546864  21.03400 6.615883  -1.894373      9.307595 
1 1 1 2  26 17 o 26.14891 3.909283  8.368431       2.017631  9.941017       2.799880  6.669681       2.910028  29.52898 4.740903  22.76885 6.217220  6.760132       7.818567 
1 1 1 2  26 18 f 19.13833 4.286797  5.327553       1.790857  5.269536       2.155385  5.456903       3.218314  19.80693 5.325047  18.46973 6.719404  1.337200       8.573594 
1 1 1 2  27 0  o 68.63857 1.036512  47.18052       1.421274  46.56775       1.990944  47.81731       2.029583  68.18391 1.461475  69.09323 1.470210  0.000000       0.000000 
1 1 1 2  27 1  o 67.61120 0.7905260 45.81536       1.060393  45.01920       1.597011  46.44314       1.418122  67.08331 1.190319  68.13908 1.040609  -1.055771      1.581052 
1 1 1 2  27 2  f 159.2858 1.465983  254.0411       4.670178  253.4920       6.590971  254.5947       6.618373  159.1132 2.071158  159.4585 2.075266  -0.3452911     2.931966 
1 1 1 2  27 3  o 41.12221 0.9850039 16.65397       0.6760356 16.44207       0.7653289 17.40642       1.442186  40.54312 0.9438457 41.70130 1.729186  -1.158184      1.970008 
1 1 1 2  27 4  o 89.64502 0.9392710 80.40800       1.683968  79.53250       2.374217  81.29429       2.388832  89.15386 1.331528  90.13618 1.325124  -0.9823151     1.878542 
1 1 1 2  27 5  o 85.57326 0.9236381 73.24495       1.580180  74.38284       2.272285  72.17932       2.198942  86.21607 1.317785  84.93045 1.294555  1.285622       1.847276 
1 1 1 2  27 6  o 93.35561 0.9872364 87.22567       1.843230  86.45702       2.606244  87.99490       2.607198  92.94379 1.402054  93.76743 1.390247  -0.8236389     1.974473 
1 1 1 2  27 7  o 59.18396 0.9199883 35.04977       1.088829  35.55223       1.555302  34.56681       1.524823  59.59970 1.304790  58.76822 1.297319  0.8314857      1.839977 
1 1 1 2  27 8  o 129.0796 1.783942  161.5313       4.465247  145.9086       5.561429  189.8717       7.490522  120.6276 2.305205  137.5315 2.723203  -16.90385      3.567885 
1 1 1 2  27 9  o 34.45039 1.401676  12.21762       0.9089544 10.89615       1.530001  12.93842       1.129977  32.95695 2.321211  35.94382 1.571866  -2.986862      2.803353 
1 1 1 2  27 10 o 124.3220 1.235080  154.5082       3.034464  157.4626       4.685465  152.3739       3.982486  125.3227 1.869360  123.3213 1.614679  2.001419       2.470161 
1 1 1 2  27 11 o 41.96807 1.473687  17.70478       1.236589  17.55112       1.765866  17.85265       1.732222  41.78643 2.112966  42.14972 2.054844  -0.3632889     2.947373 
1 1 1 2  27 12 o 18.38715 3.772968  3.754211       1.499629  4.543074       1.853541  2.259288       2.551589  20.60888 4.612881  16.16543 5.971807  4.443457       7.545936 
1 1 1 2  27 13 o 11.92295 3.246308  0.4700582      1.264261  -1.651186      1.889903  2.188176       1.700869  9.087574 4.240258  14.75832 4.916735  -5.670743      6.492616 
1 1 1 2  27 14 o 50.93900 1.839966  26.94493       1.793873  28.65494       2.276699  24.14508       2.913225  53.24699 2.137866  48.63102 2.995234  4.615978       3.679932 
1 1 1 2  27 15 o 41.51311 2.575459  18.05288       2.135927  16.92315       2.964184  19.27300       3.080486  40.13717 3.692567  42.88906 3.591226  -2.751884      5.150918 
1 1 1 2  27 16 o 18.85421 4.524956  4.133685       2.048339  4.950919       2.974695  3.396789       2.824700  20.22894 6.495655  17.47948 6.301380  2.749458       9.049912 
1 1 1 2  27 17 f 17.89916 3.684795  3.756377       1.394693  2.720854       1.771820  5.443119       2.261330  15.03765 5.018236  20.76067 5.397050  -5.723018      7.369589 
1 1 1 2  27 18 o 12.16571 3.760265  0.5430849      1.622082  -0.3336304     1.956475  2.470779       2.901109  9.865198 4.491314  14.46623 6.032120  -4.601032      7.520530 
1 1 1 2  28 0  o 129.0475 1.707215  166.8613       4.402762  167.5131       6.241163  166.2156       6.211834  129.2986 2.415351  128.7965 2.413383  0.000000       0.000000 
1 1 1 2  28 1  o 81.30415 0.8920705 66.11805       1.434634  66.00400       1.892913  66.27200       2.199099  81.22488 1.165230  81.38342 1.351073  -0.1585388     1.784141 
1 1 1 2  28 2  o 100.9247 1.187281  102.6136       2.280832  104.1449       2.832544  99.78999       3.846450  102.0178 1.388260  99.83163 1.926468  2.186157       2.374562 
1 1 1 2  28 3  o 206.5620 1.954069  427.8438       7.822596  427.6601       9.907034  428.1481       12.74824  206.5762 2.397913  206.5478 3.086027  0.2836609E-01  3.908139 
1 1 1 2  28 4  o 21.07662 1.279725  4.427920       0.5322002 4.568254       0.8287563 4.329436       0.6942667 21.35747 1.940202  20.79576 1.669250  0.5617085      2.559449 
1 1 1 2  28 5  o 99.60127 1.138253  99.07404       2.262877  102.9264       3.329095  95.76549       3.085188  101.3945 1.641655  97.80806 1.577165  3.586433       2.276506 
1 1 1 2  28 6  o 79.27910 0.9451440 62.82642       1.486313  63.54771       2.256838  62.27396       1.975143  79.67595 1.416260  78.88224 1.251957  0.7937088      1.890288 
1 1 1 2  28 7  o 15.21126 1.882534  2.362804       0.5543583 2.890523       0.8048435 1.886462       0.7646611 16.97819 2.370227  13.44432 2.925365  3.533875       3.765068 
1 1 1 2  28 8  o 107.1246 1.390350  114.9602       2.974139  124.0429       4.261137  106.3323       4.153081  111.2546 1.915038  102.9945 2.016165  8.260094       2.780700 
1 1 1 2  28 9  o 127.3266 1.558556  163.6610       3.801493  166.3299       4.759142  158.9563       6.318686  128.8286 1.847083  125.8246 2.510910  3.003960       3.117112 
1 1 1 2  28 10 o 31.03438 1.456703  9.692811       0.8874898 9.512772       1.388451  9.817184       1.154015  30.77943 2.255485  31.28932 1.844103  -0.5098896     2.913405 
1 1 1 2  28 11 o 26.36192 2.163153  7.009121       1.139050  6.650301       1.564798  7.413537       1.661246  25.64687 3.050661  27.07697 3.067636  -1.430096      4.326306 
1 1 1 2  28 12 o 70.13312 1.358512  49.50291       1.900694  49.13335       2.592770  49.93223       2.794530  69.86677 1.855510  70.39946 1.984766  -0.5326920     2.717024 
1 1 1 2  28 13 o 41.78796 1.743876  17.39170       1.440755  19.58529       2.254393  15.87718       1.873217  43.95776 2.564272  39.61816 2.364089  4.339596       3.487751 
1 1 1 2  28 14 o 28.98282 2.227681  8.652693       1.290770  8.407090       1.795131  8.915603       1.857305  28.55943 3.142800  29.40621 3.158015  -0.8467884     4.455362 
1 1 1 2  28 15 f 19.40661 4.390611  4.364650       1.880735  4.833093       3.082560  4.086870       2.373741  20.08656 6.619077  18.72666 5.770414  1.359896       8.781222 
1 1 1 2  28 16 o 20.94114 4.679343  5.489966       2.184249  6.730736       3.355557  4.577682       2.877292  22.71812 6.833032  19.16415 6.394894  3.553965       9.358685 
1 1 1 2  28 17 o 13.99527 4.396583  0.9636049      1.997797  3.142900       4.477527  0.4219127      2.232320  16.48447 7.196976  11.50607 5.052059  4.978402       8.793165 
1 1 1 2  28 18 o 13.45239 3.736954  1.745113       1.573316  0.6145951E-01  2.104172  3.879912       2.369372  10.48112 4.730893  16.42366 5.786014  -5.942541      7.473908 
1 1 1 2  29 0  o 74.76092 1.108007  55.99461       1.655021  56.45031       2.337006  55.53614       2.344117  75.06722 1.558104  74.45461 1.575764  0.000000       0.000000 
1 1 1 2  29 1  o 70.04580 0.9763733 48.70961       1.328512  47.51058       1.678933  50.71766       2.172725  68.90783 1.218245  71.18377 1.526138  -2.275940      1.952747 
1 1 1 2  29 2  o 31.98159 0.7477271 10.23508       0.4779019 10.75062       0.6785696 9.727716       0.6731735 32.78114 1.035000  31.18205 1.079425  1.599085       1.495454 
1 1 1 2  29 3  o 67.22098 0.7531823 45.20744       1.012591  45.25832       1.433679  45.15680       1.430366  67.25869 1.065795  67.18326 1.064526  0.7543182E-01  1.506365 
1 1 1 2  29 4  o 197.8712 1.963783  393.4436       7.714030  388.2426       11.59665  397.5715       10.33124  196.6529 2.948508  199.0894 2.594624  -2.436493      3.927566 
1 1 1 2  29 5  o 157.9999 1.482023  250.0315       4.680359  254.8435       6.760556  245.6024       6.486031  159.4547 2.119898  156.5451 2.071618  2.909668       2.964046 
1 1 1 2  29 6  o 48.82436 1.066683  23.80132       1.040089  22.20111       1.431975  25.58821       1.513201  47.09153 1.520416  50.55720 1.496524  -3.465668      2.133366 
1 1 1 2  29 7  o 100.1729 1.168450  99.63226       2.270809  104.0660       3.728330  97.01752       2.863143  101.9107 1.829215  98.43515 1.454329  3.475533       2.336900 
1 1 1 2  29 8  o 104.3996 1.097597  109.1615       2.291652  108.9338       3.255893  109.3851       3.226085  104.2909 1.560967  104.5084 1.543457  -0.2175827     2.195194 
1 1 1 2  29 9  o 57.18445 0.9831688 32.67949       1.120951  31.89264       1.518712  33.62114       1.661407  56.43275 1.345595  57.93616 1.433826  -1.503410      1.966338 
1 1 1 2  29 10 o 28.33825 1.426933  8.053344       0.7963889 6.279244       1.090027  10.08466       1.166373  24.98576 2.181297  31.69074 1.840243  -6.704981      2.853866 
1 1 1 2  29 11 o 30.05162 1.773356  9.270055       1.035819  9.868645       1.343500  8.392763       1.626467  31.30580 2.145768  28.79745 2.823977  2.508347       3.546712 
1 1 1 2  29 12 o 61.12804 1.312162  37.60683       1.604110  37.91320       2.283187  37.30819       2.254198  61.37292 1.860093  60.88314 1.851250  0.4897804      2.624323 
1 1 1 2  29 13 o 26.25455 2.338009  7.078530       1.225116  7.489972       1.717805  6.652625       1.747735  27.05754 3.174357  25.45156 3.433453  1.605974       4.676018 
1 1 1 2  29 14 o 12.82924 3.462541  1.313514       1.257667  1.912583       1.795228  0.7361252      1.762445  13.99087 5.025533  11.66760 4.764534  2.323267       6.925082 
1 1 1 2  29 15 o 26.56902 4.961886  9.779614       2.627624  10.82309       2.935545  5.573825       5.893467  31.48033 4.662508  21.65772 8.760266  9.822611       9.923772 
1 1 1 2  29 16 o 11.99202 3.799251  -0.1099362     1.868534  -0.2082839     2.872978  -0.3783813E-01 2.459870  12.28932 5.538555  11.69471 5.202081  0.5946035      7.598503 
1 1 1 2  29 17 o 13.78028 3.827181  2.002312       1.622841  0.5411782      2.208207  3.718230       2.393002  11.29543 4.987700  16.26513 5.806212  -4.969703      7.654362 
1 1 1 2  30 0  o 30.39928 1.652524  9.414377       0.9925832 9.749995       1.410591  9.085214       1.396958  30.95325 2.303993  29.84531 2.369590  0.000000       0.000000 
1 1 1 2  30 1  o 78.57425 0.9421695 61.78638       1.480605  61.74335       2.093692  61.82943       2.094091  78.54687 1.332766  78.60162 1.332092  -0.5475616E-01 1.884339 
1 1 1 2  30 2  o 166.9282 1.539240  279.1434       5.137142  275.1810       7.155180  283.3587       7.380071  165.7091 2.158958  168.1474 2.194525  -2.438248      3.078480 
1 1 1 2  30 3  o 59.83376 0.7266004 35.80702       0.8693129 34.79671       1.217518  36.85774       1.241624  58.97292 1.032269  60.69460 1.022846  -1.721672      1.453201 
1 1 1 2  30 4  o 50.16592 0.8051127 25.20377       0.8069409 23.95085       1.143803  26.44528       1.138589  48.92276 1.168988  51.40908 1.107381  -2.486324      1.610225 
1 1 1 2  30 5  o 78.61415 0.9124078 61.85863       1.434044  61.62022       2.053760  62.08546       2.003270  78.46539 1.308704  78.76291 1.271709  -0.2975159     1.824816 
1 1 1 2  30 6  f 43.12642 1.066303  19.10836       0.8794073 16.83257       1.425823  20.50562       1.117215  40.99036 1.739218  45.26247 1.234152  -4.272114      2.132607 
1 1 1 2  30 7  o 51.51090 0.9520147 26.58356       0.9771063 26.80049       1.328563  26.32798       1.442081  51.74260 1.283819  51.27919 1.406107  0.4634094      1.904029 
1 1 1 2  30 8  o 61.10098 0.9558270 37.43348       1.159669  36.96331       1.741923  37.80774       1.554134  60.75073 1.433665  61.45122 1.264526  -0.7004890     1.911654 
1 1 1 2  30 9  o 73.30130 1.011400  53.73543       1.479138  52.41020       2.012545  55.29216       2.181259  72.32446 1.391331  74.27814 1.468304  -1.953682      2.022800 
1 1 1 2  30 10 o 33.56635 1.167389  11.30204       0.7833026 11.35361       1.126990  11.25385       1.089477  33.63879 1.675134  33.49389 1.626381  0.1449013      2.334779 
1 1 1 2  30 11 o 69.05889 1.561087  50.33607       1.827648  52.52539       2.115416  43.89115       3.629528  72.33085 1.462319  65.78693 2.758548  6.543915       3.122173 
1 1 1 2  30 12 o 10.25068 3.427499  -0.5091406     0.9312962 -1.506789      3.497266  -0.4329960     0.9661828 13.32228 6.049049  7.179083 3.224904  6.143192       6.854998 
1 1 1 2  30 13 f 35.38887 1.804619  12.71550       1.274814  13.81221       1.863561  11.75088       1.747729  36.82359 2.530390  33.95416 2.573660  2.869427       3.609238 
1 1 1 2  30 14 o 40.88139 2.711881  17.62608       2.212121  19.25222       3.251234  16.22438       3.018534  42.64283 3.812169  39.11994 3.858050  3.522888       5.423761 
1 1 1 2  30 15 o 17.61653 4.405893  3.551145       1.897361  3.560261       3.153995  3.545975       2.375212  17.77578 6.624872  17.45728 5.810219  0.3184967      8.811786 
1 1 1 2  30 16 o 27.06807 3.104385  8.583241       1.624153  7.800564       2.378158  9.267393       2.223440  25.38124 4.858124  28.75490 3.866193  -3.373665      6.208769 
1 1 1 2  30 17 o 20.46813 3.836675  5.651062       1.593777  5.702189       2.147965  5.588432       2.377328  20.84846 5.170156  20.08780 5.670079  0.7606544      7.673350 
1 1 1 2  31 0  o 130.7909 2.135509  171.5177       5.246385  172.3720       9.140116  171.0979       6.406950  130.9470 3.495519  130.6349 2.454169  0.000000       0.000000 
1 1 1 2  31 1  o 138.8668 1.295239  193.1638       3.597222  193.9721       5.109162  192.3692       5.065598  139.1543 1.835791  138.5792 1.827690  0.5750885      2.590478 
1 1 1 2  31 2  o 171.8596 1.937297  296.7489       6.291858  295.5970       10.83461  297.3350       7.728563  171.5019 3.158744  172.2173 2.243841  -0.7154388     3.874595 
1 1 1 2  31 3  o 97.27263 0.9879385 94.64143       1.916645  95.60184       2.824184  93.82143       2.609607  97.72657 1.444942  96.81870 1.347677  0.9078751      1.975877 
1 1 1 2  31 4  o 122.2113 1.309975  149.4965       3.154966  150.4149       4.906039  148.8489       4.119826  122.5122 2.002265  121.9104 1.689694  0.6017914      2.619949 
1 1 1 2  31 5  o 67.08446 0.9676414 44.90879       1.265826  45.69769       2.038238  44.41348       1.615028  67.55449 1.508588  66.61442 1.212221  0.9400711      1.935283 
1 1 1 2  31 6  o 53.30524 1.085078  27.62419       1.136996  33.13639       1.825836  24.13264       1.453142  57.51904 1.587158  49.09144 1.480036  8.427593       2.170156 
1 1 1 2  31 7  o 113.4545 1.158433  128.8625       2.626353  131.3075       3.807169  126.6424       3.627769  114.4773 1.662849  112.4318 1.613320  2.045502       2.316866 
1 1 1 2  31 8  o 45.84534 0.9338405 21.05904       0.8558238 20.60367       1.220628  21.49935       1.200265  45.35634 1.345598  46.33433 1.295222  -0.9779854     1.867681 
1 1 1 2  31 9  o 45.51175 0.9862005 20.75688       0.8975154 21.01007       1.283972  20.51496       1.255078  45.78250 1.402252  45.24100 1.387103  0.5415001      1.972401 
1 1 1 2  31 10 o 57.31530 1.927369  33.87695       1.400684  32.51683       4.098833  34.05677       1.490407  56.35796 3.636428  58.27263 1.278823  -1.914673      3.854737 
1 1 1 2  31 11 o 8.972343 2.478851  0.3358349      0.6782885 1.014433       1.000445  -0.2414534     0.9227483 10.60664 3.757415  7.338044 3.234292  3.268598       4.957702 
1 1 1 2  31 12 o 23.48377 1.617446  5.588438       0.7573667 5.477604       1.108803  5.685372       1.036959  23.25318 2.384197  23.71437 2.186352  -0.4611855     3.234893 
1 1 1 2  31 13 o 27.70348 3.315167  9.580784       1.057637  6.844997       3.123070  9.935184       1.124056  24.06179 6.383288  31.34517 1.793029  -7.283379      6.630333 
1 1 1 2  31 14 o 21.96725 4.498577  5.999767       2.141926  4.537731       3.362290  6.998347       2.778735  19.57447 6.892910  24.36003 5.782435  -4.785566      8.997153 
1 1 1 2  31 15 o 23.36461 4.274227  6.701075       2.085029  9.731238       3.152266  4.344278       2.780039  28.17154 5.793403  18.55768 6.285902  9.613861       8.548454 
1 1 1 2  31 16 o 14.33516 3.890787  2.463786       1.618132  3.476576       2.279885  1.435752       2.296980  16.01392 5.672245  12.65640 5.327150  3.357523       7.781574 
1 1 1 2  32 0  o 49.30548 1.189705  23.58100       1.092306  22.21744       1.308904  26.70910       1.982488  47.06212 1.393306  51.54883 1.928806  0.000000       0.000000 
1 1 1 2  32 1  o 53.97313 0.8610283 29.12681       0.8773376 29.23343       1.517214  29.07325       1.075359  54.04048 1.403776  53.90578 0.9974429 0.1346970      1.722057 
1 1 1 2  32 2  o 142.7952 1.441489  204.1282       4.066094  205.9544       6.273743  202.8055       5.339276  143.3201 2.188718  142.2704 1.876454  1.049683       2.882978 
1 1 1 2  32 3  o 85.40501 0.8741556 73.00669       1.493142  72.81057       2.109133  73.20374       2.114119  85.29002 1.236448  85.52000 1.236038  -0.2299881     1.748311 
1 1 1 2  32 4  o 133.4933 1.402466  178.4218       3.692338  179.7555       5.728312  177.4738       4.829494  133.8947 2.139111  133.0918 1.814346  0.8029022      2.804933 
1 1 1 2  32 5  o 27.48178 1.136582  7.573208       0.6230708 7.441042       0.9103523 7.689680       0.8545982 27.25418 1.670115  27.70939 1.542073  -0.4552059     2.273164 
1 1 1 2  32 6  o 91.23078 1.018049  83.27328       1.856624  86.15121       2.676485  80.60403       2.577631  92.74832 1.442875  89.71324 1.436594  3.035080       2.036097 
1 1 1 2  32 7  o 37.80027 1.023920  14.12194       0.7676725 15.80328       1.182376  12.89669       1.009346  39.71749 1.488483  35.88305 1.406438  3.834442       2.047841 
1 1 1 2  32 8  o 13.19125 2.303165  1.805772       0.6065096 2.225812       0.9023252 1.459591       0.8191612 14.54730 3.188527  11.83520 3.324389  2.712098       4.606329 
1 1 1 2  32 9  o 31.72710 1.114493  10.12917       0.7053142 9.517554       1.012905  10.70486       0.9827103 30.78980 1.644870  32.66439 1.504254  -1.874582      2.228986 
1 1 1 2  32 10 o 70.37519 1.482778  50.11197       1.755572  50.27925       2.002859  49.55724       3.647243  70.78034 1.414842  69.97004 2.606289  0.8103027      2.965555 
1 1 1 2  32 11 o 25.95169 1.485209  6.854861       0.7509483 6.546081       1.191201  7.058513       0.9673928 25.43247 2.341889  26.47090 1.827276  -1.038429      2.970418 
1 1 1 2  32 12 o 29.14167 1.397086  8.599914       0.8135924 8.372675       1.164062  8.816933       1.137582  28.75657 2.023993  29.52678 1.926356  -0.7702065     2.794172 
1 1 1 2  32 13 o 43.54376 1.264964  19.51727       1.069769  17.75207       1.685187  20.70876       1.384508  41.79293 2.016115  45.29459 1.528337  -3.501656      2.529928 
1 1 1 2  32 14 o 33.18224 3.472271  12.45547       2.200992  14.78948       3.082623  10.02819       3.143619  37.01766 4.163720  29.34683 5.557888  7.670826       6.944543 
1 1 1 2  32 15 o 33.14266 2.494805  12.16472       1.620202  10.78832       2.444664  13.24283       2.163615  31.10971 3.929101  35.17561 3.075447  -4.065907      4.989610 
1 1 1 2  32 16 o 15.92013 4.063792  3.455618       1.790739  1.385502       3.122354  4.470291       2.185987  13.56936 5.966349  18.27090 5.519086  -4.701539      8.127584 
1 1 1 2  33 0  o 37.60562 1.274116  13.91536       0.9014544 13.26632       1.096081  15.27200       1.584666  36.31644 1.514769  38.89480 2.049136  0.000000       0.000000 
1 1 1 2  33 1  o 79.25443 0.8368157 62.79992       1.325494  61.24395       1.833139  64.50480       1.918860  78.22729 1.171675  80.28155 1.195081  -2.054253      1.673631 
1 1 1 2  33 2  f 35.53062 0.7937737 12.63364       0.5640451 12.63354       0.8010879 12.63373       0.7943158 35.53038 1.127328  35.53086 1.117783  -0.4844666E-03 1.587547 
1 1 1 2  33 3  o 79.18006 0.9199735 62.60576       1.433349  63.62000       2.245692  61.90854       1.861938  79.71263 1.408618  78.64749 1.183724  1.065140       1.839947 
1 1 1 2  33 4  o 207.0442 1.917246  430.6864       7.939062  429.5512       11.20943  431.8289       11.24571  206.7707 2.710595  207.3176 2.712194  -0.5468903     3.834491 
1 1 1 2  33 5  o 90.95184 1.441749  82.85555       2.622594  82.85555       2.622594  ?              ?         90.95184 1.441749  ?        ?         ?              ?        
1 1 1 2  33 6  o 32.18450 1.100303  10.37855       0.7082254 10.49911       1.006368  10.26026       0.9968640 32.36972 1.554489  31.99928 1.557635  0.3704357      2.200605 
1 1 1 2  33 7  o 43.62043 0.9621725 19.06918       0.8392386 19.60651       1.193089  18.54291       1.180732  44.22949 1.348749  43.01137 1.372582  1.218121       1.924345 
1 1 1 2  33 8  o 102.4367 1.166356  105.1804       2.369949  106.2882       3.597516  104.3309       3.150100  102.8902 1.748230  101.9832 1.544421  0.9070663      2.332712 
1 1 1 2  33 9  o 97.21140 1.321519  95.11023       2.569290  94.36733       3.629575  95.85635       3.637487  96.82915 1.874216  97.59364 1.863588  -0.7644958     2.643037 
1 1 1 2  33 10 o 46.95671 1.025603  22.03905       0.9608979 20.62099       1.305943  23.71304       1.418904  45.31850 1.440850  48.59493 1.459930  -3.276436      2.051205 
1 1 1 2  33 11 o 11.49264 2.422015  1.257972       0.6590679 2.184419       0.9513665 0.4030795      0.9138882 14.30780 3.375265  8.677483 3.474509  5.630320       4.844030 
1 1 1 2  33 12 o 31.40644 1.628013  10.35715       0.9285997 9.276755       1.666598  10.84357       1.118270  30.05170 2.772884  32.76117 1.706700  -2.709473      3.256027 
1 1 1 2  33 13 o 10.73359 2.776145  0.8596058      0.8630875 -0.2753696     1.288375  1.783622       1.162489  8.579072 3.796235  12.88811 4.051732  -4.309038      5.552291 
1 1 1 2  33 14 o 12.99856 2.951218  1.861624       0.8753777 2.120064       1.230773  1.597048       1.245297  13.72753 4.140174  12.26959 4.206864  1.457948       5.902436 
1 1 1 2  33 15 o 12.66238 3.853620  0.8787420      1.601495  2.184353       3.020403  0.3681312      1.888874  14.58050 6.121513  10.74426 4.682802  3.836243       7.707241 
1 1 1 2  33 16 o 21.74551 3.752925  7.171105       1.737879  4.013308       3.110511  8.604189       2.095441  16.26388 6.444386  27.22713 3.848075  -10.96325      7.505850 
1 1 1 2  34 0  o 75.25633 1.153902  56.76340       1.734930  57.06441       2.453110  56.46218       2.454014  75.45670 1.627193  75.05596 1.636521  0.000000       0.000000 
1 1 1 2  34 1  o 40.81280 0.8214286 16.67386       0.6609349 16.68712       0.8649700 16.65525       1.024574  40.83527 1.059097  40.79033 1.255904  0.4494095E-01  1.642857 
1 1 1 2  34 2  o 113.6890 1.096722  129.4216       2.493185  131.0533       3.570166  127.8684       3.483232  114.3872 1.560562  112.9909 1.541377  1.396255       2.193444 
1 1 1 2  34 3  o 156.1436 1.513670  244.2892       4.585485  243.2052       5.811389  246.0776       7.464242  155.7490 1.865626  156.5382 2.384161  -0.7891693     3.027339 
1 1 1 2  34 4  o 56.37185 1.225224  31.81578       1.381363  31.81578       1.381363  ?              ?         56.37185 1.225224  ?        ?         ?              ?        
1 1 1 2  34 5  o 84.27663 1.009437  71.13297       1.696542  70.77463       2.310449  71.55226       2.499196  84.05234 1.374411  84.50092 1.478798  -0.4485779     2.018873 
1 1 1 2  34 6  o 54.50963 0.8718106 29.76878       0.9502741 29.76701       1.356648  29.77049       1.331486  54.50708 1.244470  54.51218 1.221274  -0.5104065E-02 1.743621 
1 1 1 2  34 7  o 52.53583 0.9104787 27.58524       0.9540422 28.61012       1.411854  26.72400       1.294243  53.42850 1.321256  51.64316 1.253064  1.785343       1.820957 
1 1 1 2  34 8  o 45.21074 1.112617  20.20887       0.9655349 19.41816       1.196059  21.68818       1.635969  43.98841 1.359517  46.43307 1.761642  -2.444660      2.225235 
1 1 1 2  34 9  o 27.45929 1.344709  7.701213       0.7277990 8.629654       0.9924155 6.620832       1.070546  29.29528 1.693815  25.62330 2.089009  3.671980       2.689417 
1 1 1 2  34 10 o 56.83149 1.308106  0.000000       0.000000  ?              ?         32.42450       1.486832  ?        ?         56.83149 1.308106  ?              ?        
1 1 1 2  34 11 o 30.27383 1.691775  10.15084       0.9154237 11.62963       1.127297  7.287527       1.568620  33.94320 1.660564  26.60447 2.948039  7.338734       3.383550 
1 1 1 2  34 12 o 12.70056 2.695521  1.676482       0.7339035 2.155805       1.150914  1.348017       0.9527385 14.01959 3.941290  11.38154 3.678256  2.638056       5.391041 
1 1 1 2  34 13 o 13.90096 2.762425  2.106733       0.7891371 2.303790       1.239606  1.972455       1.023269  14.40189 4.103770  13.40002 3.699058  1.001867       5.524849 
1 1 1 2  34 14 o 19.98343 2.314445  4.395021       0.8922437 3.860810       1.300753  4.869744       1.226192  18.52914 3.639729  21.43772 2.859894  -2.908575      4.628890 
1 1 1 2  34 15 o 36.82184 1.475703  13.93576       1.077614  16.72550       1.621743  11.73015       1.441997  40.12444 2.020891  33.51923 2.151000  6.605209       2.951406 
1 1 1 2  35 0  o 21.26628 1.755665  4.722892       0.7278764 5.010613       1.025706  4.431020       1.033080  21.98115 2.382286  20.55140 2.579566  0.000000       0.000000 
1 1 1 2  35 1  o 52.94650 0.7466980 28.04551       0.7905050 27.48445       1.103083  28.63785       1.133420  52.40253 1.052509  53.49046 1.059460  -1.087936      1.493396 
1 1 1 2  35 2  o 6.054101 1.943654  -0.4677134     0.5195321 -0.1395618     0.6570483 -1.015137      0.8486370 6.309751 2.755849  5.798452 2.741616  0.5112982      3.887308 
1 1 1 2  35 3  o 138.4227 1.557419  194.5700       3.995136  198.2528       4.841529  186.7108       7.072683  140.6151 1.721553  136.2303 2.595856  4.384872       3.114838 
1 1 1 2  35 4  o 57.80877 0.9738961 33.69569       1.115329  35.19469       1.498597  31.83442       1.669900  59.26892 1.264235  56.34862 1.481757  2.920296       1.947792 
1 1 1 2  35 5  o 86.33939 1.068612  74.22735       1.814687  77.55696       2.864337  71.99482       2.345450  87.92642 1.628826  84.75235 1.383708  3.174072       2.137223 
1 1 1 2  35 6  o 57.42360 1.029968  33.07233       1.150464  33.08127       1.465796  33.05797       1.856614  57.45292 1.275650  57.39428 1.617421  0.5864334E-01  2.059936 
1 1 1 2  35 7  o 50.15425 1.105434  25.66330       1.083749  27.46288       1.422085  23.17027       1.673803  52.31256 1.359220  47.99595 1.743692  4.316608       2.210869 
1 1 1 2  35 8  o 118.9173 1.221034  142.1862       2.902880  143.4900       4.172520  140.9632       4.041212  119.4376 1.746737  118.3970 1.706637  1.040611       2.442068 
1 1 1 2  35 9  o 49.28825 0.9692837 24.39691       0.9548399 24.39334       1.326189  24.40075       1.375877  49.28836 1.345336  49.28814 1.395748  0.2250671E-03  1.938567 
1 1 1 2  35 10 o 39.54214 1.013198  15.72360       0.7994894 15.83386       1.172266  15.62772       1.093171  39.66411 1.477742  39.42017 1.386563  0.2439346      2.026395 
1 1 1 2  35 11 o 36.18405 1.378158  13.11083       0.8957473 13.67469       1.706281  12.89631       1.052433  36.60346 2.330765  35.76464 1.471332  0.8388176      2.756317 
1 1 1 2  35 12 o 39.15263 1.209026  15.42481       0.9230297 15.94080       1.490794  15.10403       1.175429  39.63007 1.880888  38.67519 1.519617  0.9548759      2.418051 
1 1 1 2  35 13 o 15.13858 2.919323  2.595762       0.9013007 2.779602       1.376315  2.457727       1.192598  15.55168 4.288643  14.72548 3.961985  0.8262062      5.838646 
1 1 1 2  35 14 o 30.59052 1.652236  9.546120       0.9737777 6.489491       1.280981  13.73054       1.498785  24.77829 2.584887  36.40275 2.058615  -11.62446      3.304472 
1 1 1 2  35 15 o 17.53754 2.786367  3.696799       0.9437557 3.625939       1.465543  3.747003       1.233576  17.11996 4.285927  17.95513 3.561770  -0.8351746     5.572735 
1 1 1 2  36 0  o 61.56283 1.381737  37.61975       1.543506  36.96607       1.827488  39.24653       2.882958  60.70372 1.507314  62.42195 2.316203  0.000000       0.000000 
1 1 1 2  36 1  o 67.62488 0.8541037 45.26457       1.128847  43.37243       1.436776  48.31655       1.824746  65.81104 1.091592  69.43872 1.313925  -3.627678      1.708207 
1 1 1 2  36 2  o 121.3568 1.164215  147.7081       2.824852  145.4611       3.936721  150.0931       4.055831  120.4087 1.634733  122.3050 1.658081  -1.896317      2.328430 
1 1 1 2  36 3  o 60.17056 0.9328300 36.75904       1.059695  37.78944       1.309334  34.80251       1.804222  61.43094 1.065696  58.91017 1.531333  2.520775       1.865660 
1 1 1 2  36 4  o 97.66754 1.052804  95.56947       2.055236  97.68134       2.969874  93.62861       2.847098  98.69942 1.504504  96.63567 1.473109  2.063744       2.105608 
1 1 1 2  36 5  o 27.65228 1.166062  7.700651       0.6401026 8.891096       0.9142509 6.556000       0.8964937 29.76225 1.535924  25.54231 1.754919  4.219940       2.332124 
1 1 1 2  36 6  o 54.69183 1.041299  30.11124       1.086477  29.77018       1.830699  30.29667       1.349910  54.41854 1.682055  54.96511 1.227970  -0.5465622     2.082599 
1 1 1 2  36 7  o 23.47311 1.495439  5.604542       0.6735952 5.384371       1.111343  5.732396       0.8468832 23.07592 2.408015  23.87029 1.773927  -0.7943707     2.990879 
1 1 1 2  36 8  o 22.79221 1.306244  5.163936       0.5912815 5.887637       0.9025618 4.619821       0.7826054 24.17044 1.867078  21.41398 1.827324  2.756460       2.612487 
1 1 1 2  36 9  f 35.25052 1.040439  12.49438       0.7317973 12.53077       1.072959  12.46272       1.000655  35.29179 1.520126  35.20925 1.421012  0.8254242E-01  2.080879 
1 1 1 2  36 10 o 46.37046 0.9772315 21.64823       0.9030290 21.64336       1.334647  21.65235       1.226365  46.35236 1.439675  46.38857 1.321840  -0.3620911E-01 1.954463 
1 1 1 2  36 11 o 23.27783 1.638138  5.541400       0.7281787 5.547523       1.226060  5.538062       0.9051030 23.20943 2.641296  23.34622 1.938436  -0.1367912     3.276275 
1 1 1 2  36 12 o 9.617594 2.605223  0.5453626      0.7759567 -0.4705313     1.160484  1.366833       1.043545  7.768486 3.509550  11.46670 3.851209  -3.698215      5.210446 
1 1 1 2  36 13 o 24.19605 1.923479  6.217067       0.9223758 6.409898       1.238362  5.976787       1.382357  24.71965 2.504814  23.67246 2.919758  1.047194       3.846958 
1 1 1 2  36 14 o 19.78788 3.511380  5.662160       1.322150  6.225266       1.466568  3.218014       3.055416  23.91809 3.065813  15.65767 6.318224  8.260421       7.022760 
1 1 1 2  37 0  o 59.50486 1.088015  35.44305       1.290047  34.31800       1.756167  36.76170       1.901264  58.48420 1.503605  60.52551 1.572984  0.000000       0.000000 
1 1 1 2  37 1  o 79.74506 0.9306303 63.74019       1.462443  63.80612       1.912015  63.64725       2.270226  79.80914 1.197867  79.68097 1.424572  0.1281738      1.861261 
1 1 1 2  37 2  o 74.65434 0.9102896 55.98902       1.349109  57.04010       1.811106  54.67870       2.022149  75.45397 1.200140  73.85472 1.369005  1.599251       1.820579 
1 1 1 2  37 3  o 141.1951 1.310503  200.5874       3.683031  202.0812       4.981717  198.7867       5.469584  141.8137 1.756431  140.5765 1.945412  1.237213       2.621007 
1 1 1 2  37 4  o 41.86446 0.9630136 17.34589       0.7948897 18.98962       1.254116  16.24214       1.027684  43.49035 1.441832  40.23857 1.276989  3.251774       1.926027 
1 1 1 2  37 5  o 25.24540 1.504579  6.786499       0.6958112 5.445036       1.190830  7.481924       0.8574043 23.19799 2.566666  27.29280 1.570752  -4.094807      3.009159 
1 1 1 2  37 6  o 15.56486 1.897462  2.492324       0.5758792 2.509659       0.8511288 2.477688       0.7820780 15.48310 2.855782  15.64663 2.499191  -0.1635256     3.794924 
1 1 1 2  37 7  o 60.05737 0.9111432 36.18637       1.091510  36.43803       1.605681  35.97018       1.488254  60.24360 1.332657  59.87113 1.242881  0.3724747      1.822286 
1 1 1 2  37 8  o 71.53116 0.9828680 51.37993       1.402025  51.90645       2.067705  50.93183       1.907495  71.85767 1.438751  71.20464 1.339446  0.6530228      1.965736 
1 1 1 2  37 9  o 74.08702 0.9976039 55.17455       1.472894  56.34126       2.187005  54.20612       1.992526  74.78370 1.462221  73.39035 1.357485  1.393349       1.995208 
1 1 1 2  37 10 o 48.96036 1.237910  24.63913       1.116343  23.32788       1.988392  25.24268       1.349016  47.86857 2.076928  50.05215 1.347611  -2.183578      2.475820 
1 1 1 2  37 11 o 34.03733 1.284575  11.39403       0.8274450 12.87595       1.460010  10.69282       1.004306  35.54827 2.053560  32.52639 1.543833  3.021877       2.569149 
1 1 1 2  37 12 o 34.50135 1.416904  12.19534       0.9765154 12.53177       1.423255  11.89610       1.342300  34.93579 2.036958  34.06690 1.970094  0.8688965      2.833809 
1 1 1 2  37 13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 2  37 14 o 19.42854 2.392107  4.303020       0.8980783 5.127168       1.283549  3.512592       1.257016  21.63439 2.966455  17.22270 3.753510  4.411686       4.784213 
1 1 1 2  38 0  o 54.94110 1.259346  30.56654       1.337724  29.56286       2.159314  31.19168       1.704138  54.15821 1.999468  55.72398 1.531647  0.000000       0.000000 
1 1 1 2  38 1  o 75.73980 0.8336394 57.49807       1.262478  56.63552       1.761602  58.40889       1.810218  75.15721 1.171945  76.32239 1.185902  -1.165176      1.667279 
1 1 1 2  38 2  o 69.59471 0.8025503 48.54079       1.116746  48.13606       1.558134  48.96829       1.601389  69.29806 1.124227  69.89137 1.145628  -0.5933075     1.605101 
1 1 1 2  38 3  o 89.22902 1.039592  79.71536       1.850719  82.82024       2.732868  77.08523       2.515275  90.82150 1.504527  87.63653 1.435061  3.184975       2.079183 
1 1 1 2  38 4  o 47.75572 0.8947961 22.87400       0.8543071 22.94082       1.226025  22.81093       1.191079  47.82161 1.281873  47.68983 1.248776  0.1317787      1.789592 
1 1 1 2  38 5  o 45.06624 0.9134061 20.35880       0.8224554 20.75330       1.194501  20.00318       1.134103  45.47852 1.313259  44.65397 1.269880  0.8245468      1.826812 
1 1 1 2  38 6  o 29.99110 1.265158  8.797609       0.7141516 9.832743       1.272125  8.321261       0.8629659 31.20944 2.038045  28.77276 1.499623  2.436680       2.530316 
1 1 1 2  38 7  o 79.28790 1.208740  63.44154       1.813785  63.64924       2.232556  63.03831       3.110775  79.57686 1.402767  78.99895 1.968871  0.5779114      2.417480 
1 1 1 2  38 8  o 40.16254 0.9835393 16.22674       0.7894790 16.53669       1.141942  15.94296       1.092671  40.52618 1.408894  39.79890 1.372740  0.7272797      1.967079 
1 1 1 2  38 9  o 53.40988 1.153541  28.47153       1.151831  29.86741       2.049757  27.82733       1.392478  54.25647 1.888952  52.56329 1.324573  1.693188       2.307083 
1 1 1 2  38 10 o 19.64437 1.842087  4.045075       0.7027785 3.605175       1.097517  4.350804       0.9149617 18.64554 2.943109  20.64321 2.216133  -1.997662      3.684174 
1 1 1 2  38 11 o 13.92847 2.730952  2.195234       0.7964630 1.801813       1.157979  2.548447       1.097214  12.76978 4.047972  15.08716 3.666923  -2.317384      5.461904 
1 1 1 2  38 12 o 11.96663 2.864201  1.592343       0.8168521 1.522329       1.169905  1.658944       1.141042  11.78460 4.073949  12.14867 4.027099  -0.3640690     5.728402 
1 1 1 2  38 13 o 17.36693 2.516417  3.454520       0.8594738 4.227738       1.224058  2.702605       1.207079  19.66789 3.111818  15.06596 3.955504  4.601936       5.032835 
1 1 1 2  39 0  o 9.745324 2.946440  1.277547       0.6977883 0.4085493      0.9771327 2.181886       0.9968046 6.531849 3.999767  12.95880 4.327573  0.000000       0.000000 
1 1 1 2  39 1  o 26.37177 1.139208  6.867172       0.5873690 7.554328       0.9534822 6.446928       0.7456511 27.40547 1.739584  25.33808 1.471404  2.067389       2.278417 
1 1 1 2  39 2  o 43.32891 0.8759058 18.76470       0.7516764 19.28484       1.152724  18.37990       0.9914687 43.84142 1.314652  42.81641 1.157814  1.025009       1.751812 
1 1 1 2  39 3  o 83.90439 0.9387305 70.66830       1.569780  70.92194       2.134923  70.36975       2.316142  84.08084 1.269565  83.72794 1.383135  0.3528976      1.877461 
1 1 1 2  39 4  o 31.61859 1.044554  10.12029       0.6551238 9.291234       0.9646363 10.83004       0.8925295 30.39597 1.586783  32.84121 1.358856  -2.445236      2.089108 
1 1 1 2  39 5  o 93.17613 1.162768  86.75823       2.108591  89.93475       3.426715  84.82253       2.674984  94.47696 1.813519  91.87530 1.455769  2.601662       2.325536 
1 1 1 2  39 6  o 68.83316 0.9303976 47.58510       1.280360  45.88480       1.786468  49.38089       1.835951  67.56808 1.321976  70.09823 1.309556  -2.530144      1.860795 
1 1 1 2  39 7  o 46.55250 1.108528  22.06039       0.9772874 21.20710       1.659123  22.51376       1.209357  45.79054 1.811644  47.31445 1.278000  -1.523914      2.217056 
1 1 1 2  39 8  o 62.72999 1.104652  39.70355       1.317992  39.86443       2.242602  39.61866       1.629014  62.73156 1.787459  62.72841 1.298465  0.3154755E-02  2.209303 
1 1 1 2  39 9  o 53.14278 0.9775612 28.40778       1.036674  29.36127       1.527357  27.59330       1.411630  53.95753 1.415332  52.32802 1.348828  1.629513       1.955122 
1 1 1 2  39 10 o 35.93411 1.223097  13.25854       0.8569778 12.50214       1.350492  13.76845       1.108829  34.99519 1.929540  36.87303 1.503577  -1.877842      2.446194 
1 1 1 2  39 11 o 37.76882 1.925010  14.67837       1.454107  14.67837       1.454107  ?              ?         37.76882 1.925010  ?        ?         ?              ?        
1 1 1 2  39 12 f 27.95435 1.616841  8.129367       0.8974683 9.138672       1.373390  7.377163       1.185633  29.41953 2.334147  26.48917 2.237958  2.930357       3.233682 
1 1 1 2  40 0  o 5.403605 2.513956  -0.1058706     0.6712741 0.9352561E-01  0.9245659 -0.3281536     0.9761856 5.694801 3.663520  5.112408 3.443619  0.000000       0.000000 
1 1 1 2  40 1  o 43.58424 0.7604438 19.02932       0.6622295 18.69164       0.9134736 19.40339       0.9614339 43.17892 1.057777  43.98957 1.092798  -0.8106575     1.520888 
1 1 1 2  40 2  o 33.73010 0.9299740 11.43484       0.6240869 11.29410       0.9282464 11.55094       0.8430731 33.53335 1.384064  33.92686 1.242486  -0.3935051     1.859948 
1 1 1 2  40 3  o 38.67957 0.9018079 15.12637       0.6876125 15.73443       0.9098947 14.31674       1.049932  39.60615 1.148679  37.75299 1.390528  1.853153       1.803616 
1 1 1 2  40 4  o 29.63607 2.007105  8.516014       1.011526  9.854029       2.143388  8.132629       1.147328  30.90646 3.467541  28.36567 2.022387  2.540785       4.014211 
1 1 1 2  40 5  o 36.16985 1.210331  12.87745       0.8143442 14.12089       1.477672  12.33508       0.9759175 37.33260 1.979064  35.00711 1.393885  2.325497       2.420663 
1 1 1 2  40 6  o 20.87744 1.673059  4.519994       0.6831096 4.893574       0.9021271 4.017892       1.045856  21.95606 2.054392  19.79882 2.641207  2.157248       3.346117 
1 1 1 2  40 7  o 38.48539 1.017955  14.89640       0.7769870 15.25669       1.183576  14.62353       1.030010  38.87384 1.522330  38.09694 1.351828  0.7768974      2.035910 
1 1 1 2  40 8  o 56.59578 0.9418451 32.24850       1.065513  32.94437       1.537757  31.60585       1.477758  57.17858 1.344697  56.01299 1.319121  1.165588       1.883690 
1 1 1 2  40 9  o 33.21814 1.244355  11.42350       0.7931367 10.43257       1.288231  12.02842       1.006522  31.95156 2.015912  34.48471 1.459375  -2.533152      2.488709 
1 1 1 2  40 10 o 9.384214 2.645024  0.6322598      0.7451047 0.6104250      1.046142  0.6547403      1.061500  9.312352 3.722122  9.456078 3.759044  -0.1437254     5.290048 
1 1 1 2  40 11 o 10.21951 2.725321  0.9538218      0.7781339 0.4601141      1.048348  1.559518       1.161176  8.778908 3.641161  11.66011 4.056038  -2.881201      5.450643 
1 1 1 2  40 12 o 48.00116 1.305953  23.79733       1.244676  24.60359       1.888811  23.17848       1.654789  48.62750 1.942122  47.37482 1.746486  1.252674       2.611905 
1 1 1 2  41 0  o 45.79755 1.104924  21.10079       1.007723  22.84738       1.446741  19.45477       1.404470  47.65141 1.521455  43.94370 1.602686  0.000000       0.000000 
1 1 1 2  41 1  o 33.08167 0.8712108 10.97921       0.5751923 10.01603       0.7999079 12.01046       0.8276930 31.57687 1.266604  34.58647 1.196556  -3.009596      1.742422 
1 1 1 2  41 2  o 32.50510 1.003854  10.57985       0.6328178 10.84256       1.035220  10.42311       0.7996100 32.80201 1.577983  32.20820 1.241314  0.5938072      2.007708 
1 1 1 2  41 3  o 42.85625 0.9940240 18.58490       0.8437400 17.74174       1.268516  19.25390       1.129929  41.95759 1.511665  43.75491 1.291203  -1.797321      1.988048 
1 1 1 2  41 4  o 46.07018 0.9333428 21.33988       0.8595353 20.94025       1.192542  21.77193       1.239978  45.62436 1.306914  46.51601 1.332851  -0.8916588     1.866686 
1 1 1 2  41 5  o 38.14855 1.229119  14.42527       0.8675982 13.95881       1.037362  15.51100       1.582645  37.22191 1.393483  39.07518 2.025128  -1.853271      2.458239 
1 1 1 2  41 6  f 13.62981 2.160971  2.006294       0.5751492 2.160394       0.8070257 1.847240       0.8198944 14.19571 2.941516  13.06391 3.166491  1.131808       4.321941 
1 1 1 2  41 7  o 46.91499 0.9487252 22.14084       0.8892390 22.99465       1.294688  21.37838       1.223479  47.76608 1.355238  46.06390 1.328024  1.702183       1.897450 
1 1 1 2  41 8  o 8.791417 2.329268  0.5631418      0.5902377 -0.1027371E-01 0.8644196 1.064010       0.8078892 7.405175 3.196798  10.17766 3.388576  -2.772485      4.658537 
1 1 1 2  41 9  o 41.38981 1.170148  17.08875       0.9214984 18.62995       1.595695  16.31759       1.128737  42.65512 1.870461  40.12450 1.406544  2.530617       2.340297 
1 1 1 2  41 10 o 33.57283 1.451809  11.52845       0.9665589 10.42520       1.269858  13.04798       1.490292  31.72164 2.001565  35.42401 2.103506  -3.702364      2.903618 
1 1 1 2  41 11 o 18.22777 2.480556  3.802551       0.8817058 4.555136       1.255851  3.070998       1.238178  20.39162 3.079331  16.06392 3.889774  4.327694       4.961111 
1 1 1 2  42 0  o 46.66556 1.126963  21.91274       1.047987  21.16734       1.441679  22.74798       1.526075  45.82642 1.577068  47.50469 1.610291  0.000000       0.000000 
1 1 1 2  42 1  o 38.47792 0.8197139 14.87564       0.6307779 15.11260       0.8961098 14.64291       0.8880542 38.78225 1.155309  38.17360 1.163179  0.6086540      1.639428 
1 1 1 2  42 2  o 66.27614 0.8141708 44.10208       1.078658  42.90230       1.496695  45.39871       1.555934  65.34080 1.145299  67.21147 1.157491  -1.870674      1.628342 
1 1 1 2  42 3  o 9.707027 2.385219  0.6491134      0.6335012 1.618732       0.9399492 -0.1579094     0.8575252 12.27791 3.598037  7.136149 3.132286  5.141757       4.770438 
1 1 1 2  42 4  o 42.31640 1.024623  17.97273       0.8609839 17.33657       1.142646  18.80835       1.309585  41.47228 1.377602  43.16051 1.517110  -1.688236      2.049247 
1 1 1 2  42 5  o 37.41101 1.019364  14.10814       0.7623963 14.58090       1.096635  13.66590       1.060648  38.01694 1.442297  36.80507 1.440899  1.211868       2.038728 
1 1 1 2  42 6  o 42.95095 1.022813  18.53104       0.8744013 19.49022       1.314470  17.76970       1.171092  43.92930 1.496120  41.97260 1.395068  1.956703       2.045627 
1 1 1 2  42 7  o 27.10627 1.224075  7.454711       0.6613576 6.640805       0.9130841 8.352952       0.9592227 25.53850 1.787662  28.67404 1.672633  -3.135534      2.448150 
1 1 1 2  42 8  o 20.13948 1.836318  4.104218       0.7249420 4.995764       1.177214  3.559584       0.9201015 21.80598 2.699292  18.47298 2.490398  3.333004       3.672637 
1 1 1 2  42 9  o 33.09767 2.867714  14.73133       1.407898  8.032432       2.615873  17.46316       1.670484  25.13000 5.362671  41.06533 2.033934  -15.93533      5.735428 
1 1 1 2  42 10 o 22.71711 1.908602  5.491282       0.8641454 5.840856       1.288889  5.205829       1.164698  23.33621 2.761564  22.09802 2.635301  1.238188       3.817204 
1 1 1 2  43 0  o 17.15756 2.255169  3.166005       0.6872666 2.524910       0.9000781 4.062413       1.064320  14.62363 3.554695  19.69149 2.776202  0.000000       0.000000 
1 1 1 2  43 1  f 17.70803 1.666713  3.208339       0.5887490 3.526215       0.8447961 2.908156       0.8209495 18.57463 2.274059  16.84144 2.437290  1.733187       3.333426 
1 1 1 2  43 2  o 20.36951 1.427675  4.302209       0.5692483 4.780688       0.7611442 3.694885       0.8575231 21.72262 1.751962  19.01640 2.254694  2.706224       2.855349 
1 1 1 2  43 3  o 77.69493 1.079594  60.76980       1.653847  59.83973       2.157309  62.09562       2.575702  77.03660 1.400185  78.35327 1.643647  -1.316673      2.159188 
1 1 1 2  43 4  o 52.08952 1.066178  27.05908       1.081546  25.96337       1.368466  28.88240       1.765286  50.75360 1.348147  53.42545 1.652102  -2.671856      2.132355 
1 1 1 2  43 5  o 57.55695 0.9459645 33.42804       1.088799  33.51566       1.553066  33.34335       1.526858  57.62734 1.347508  57.48656 1.328013  0.1407776      1.891929 
1 1 1 2  43 6  o 9.586508 2.432206  0.8319621      0.6134375 0.4134924      0.8746645 1.237054       0.8605707 8.384282 3.381634  10.78873 3.496722  -2.404451      4.864413 
1 1 1 2  43 7  o 33.49673 1.299248  11.62888       0.8425995 10.96877       1.351655  12.04844       1.077608  32.59774 2.073235  34.39572 1.566486  -1.797985      2.598496 
1 1 1 2  43 8  o 55.79425 1.181310  31.83566       1.280295  32.21876       2.076820  31.60081       1.626020  55.90349 1.857505  55.68501 1.460016  0.2184830      2.362620 
1 1 1 2  43 9  o 32.92728 1.414531  11.26799       0.9287841 11.52078       1.275264  10.98244       1.355393  33.37368 1.910584  32.48089 2.086447  0.8927879      2.829062 
1 1 1 2  44 0  o 10.90905 2.924075  1.949554       0.8242624 2.647995       0.9371663 -0.4365312     1.732188  14.97986 3.610839  6.838241 4.600294  0.000000       0.000000 
1 1 1 2  44 1  o 43.95454 0.8163584 19.46030       0.7165433 19.93197       0.9937837 18.94957       1.034109  44.51862 1.116144  43.39046 1.191632  1.128159       1.632717 
1 1 1 2  44 2  o 34.02176 0.9343178 11.67532       0.6347950 11.72645       0.8752995 11.61859       0.9219904 34.10847 1.283112  33.93504 1.358464  0.1734276      1.868636 
1 1 1 2  44 3  o 51.86403 1.463037  27.26184       1.243644  27.07153       1.401772  27.96548       2.695388  51.77615 1.353685  51.95190 2.594119  -0.1757469     2.926075 
1 1 1 2  44 4  o 21.76294 1.758617  4.935512       0.7392434 5.009418       0.9370358 4.813698       1.203000  22.08577 2.121356  21.44010 2.805491  0.6456661      3.517234 
1 1 1 2  44 5  o 20.64946 1.500801  4.358557       0.6129022 4.611369       0.9501439 4.178393       0.8020917 21.12138 2.249247  20.17753 1.987587  0.9438572      3.001601 
1 1 1 2  44 6  o 34.85689 1.104509  12.37802       0.7691531 13.21507       1.105640  11.59305       1.070695  36.00915 1.535221  33.70463 1.588350  2.304520       2.209018 
1 1 1 2  44 7  o 12.62538 2.576366  1.699050       0.6481962 2.465948       1.173902  1.362666       0.7774655 14.30973 3.966740  10.94104 3.288712  3.368683       5.152732 
1 1 1 2  44 8  o 16.43922 3.907249  3.177670       1.054815  3.146205       1.089676  3.645966       4.203823  16.60814 3.397811  16.27031 7.037134  0.3378277      7.814498 
1 1 1 2  45 0  o 5.736300 2.631213  0.2846250E-01  0.7019659 -0.2445182     0.9717216 0.3263958      1.015162  5.155173 3.461156  6.317427 3.964028  0.000000       0.000000 
1 1 1 2  45 1  o 21.48227 1.341433  4.612524       0.5657445 4.198907       0.7219747 5.270563       0.9106451 20.29123 1.779032  22.67332 2.008187  -2.382090      2.682866 
1 1 1 2  45 2  o 39.78604 1.192068  16.70363       0.8299959 17.40312       0.9758072 14.87354       1.578372  41.53199 1.174766  38.04008 2.074616  3.491905       2.384137 
1 1 1 2  45 3  o 21.39711 1.636920  4.736759       0.6993628 4.465141       0.9570754 5.047969       1.024456  20.74375 2.306901  22.05047 2.322980  -1.306717      3.273839 
1 1 1 2  45 4  o 23.48910 1.524873  5.703758       0.7119213 5.917928       1.075622  5.536793       0.9497107 23.83971 2.255945  23.13849 2.052232  0.7012272      3.049745 
1 1 1 2  45 5  o 56.78241 1.142603  32.92155       1.237454  33.09228       2.091264  32.82957       1.535036  56.70846 1.843873  56.85636 1.349925  -0.1478996     2.285206 
1 1 1 2  45 6  o 33.07682 1.273974  11.26060       0.8087280 11.47510       1.351637  11.14099       1.009335  33.17170 2.037335  32.98193 1.530134  0.1897697      2.547949 
1 1 1 2  45 7  o 16.08885 2.702261  3.055478       0.8536100 2.893919       1.142531  3.259596       1.284229  15.67557 3.699460  16.50213 3.939906  -0.8265572     5.404522 
1 1 1 2  46 0  o 15.11682 3.340049  3.081944       0.8819653 2.805539       1.402817  3.262616       1.134157  13.79875 5.361485  16.43489 3.984743  0.000000       0.000000 
1 1 1 2  46 1  o 9.278488 2.201276  0.8916860      0.4921072 0.6230182      0.7250070 1.121213       0.6701187 8.434352 3.169734  10.12262 3.055364  -1.688272      4.402552 
1 1 1 2  46 2  f 17.59791 1.548068  3.210032       0.5410582 3.144894       0.7209336 3.294034       0.8187006 17.42999 2.068083  17.76582 2.304146  -0.3358231     3.096136 
1 1 1 2  46 3  o 68.27890 1.096512  47.57567       1.482884  48.72316       2.270663  46.72235       1.958109  68.89318 1.647959  67.66463 1.446922  1.228554       2.193024 
1 1 1 2  46 4  o 9.642697 2.555184  0.8981087      0.6781409 0.5918508      0.9839703 1.175177       0.9359060 8.903100 3.588440  10.38229 3.638539  -1.479195      5.110369 
1 1 1 2  46 5  o 37.31123 1.308988  14.11876       0.9234673 15.17871       1.613235  13.60216       1.126245  38.15419 2.114100  36.46828 1.544144  1.685909       2.617976 
1 1 1 2  46 6  o 35.16399 1.300604  12.91066       0.8934861 12.34388       1.403984  13.29644       1.158319  34.36553 2.042721  35.96245 1.610456  -1.596920      2.601207 
1 1 1 2  47 0  o 7.871113 3.442650  0.7648757      0.9524791 0.6204438      1.906184  0.8129372      1.099593  8.240615 5.287100  7.501610 4.410662  0.000000       0.000000 
1 1 1 2  47 1  o 13.90143 2.093378  2.180192       0.5737870 2.633527       0.7820811 1.651716       0.8444139 15.78088 2.477939  12.02197 3.374721  3.758902       4.186756 
1 1 1 2  47 2  o 23.35012 1.379471  5.627432       0.6400078 5.821486       0.9680884 5.476771       0.8530097 23.66640 2.045280  23.03384 1.851645  0.6325588      2.758942 
1 1 1 2  47 3  o 12.64246 2.701986  1.845872       0.7238189 2.092324       1.180053  1.697221       0.9164709 13.19718 4.068969  12.08773 3.556177  1.109447       5.403972 
1 1 1 2  47 4  o 12.73305 2.636472  1.711516       0.7446166 3.008102       1.203555  0.9074629      0.9477807 15.85515 3.832366  9.610959 3.621727  6.244188       5.272944 
1 1 1 2  48 0  o 7.560763 2.873147  0.5856718E-01  0.8025665 1.976645       1.165267  -1.672412      1.106976  11.12767 4.965605  3.993853 2.891828  0.000000       0.000000 
1 1 1 2  48 1  f 16.53867 2.180991  3.102403       0.6742491 2.911445       1.113543  3.212940       0.8472103 15.71472 3.615866  17.36261 2.439755  -1.647890      4.361982 
1 1 1 3  0  1  f 66.84066 0.8883525 44.72607       1.186616  44.96424       1.679333  44.48856       1.676925  67.01871 1.253863  66.66261 1.258772  0.000000       0.000000 
1 1 1 3  0  2  o 408.3374 5.210066  1671.259       42.51824  1673.265       60.21484  1669.264       60.04526  408.5813 7.374135  408.0935 7.362153  0.000000       0.000000 
1 1 1 3  0  3  o 281.9173 4.399966  801.4783       23.59458  780.5233       39.75561  812.8729       29.31583  278.9483 7.136333  284.8863 5.148937  0.000000       0.000000 
1 1 1 3  0  4  f 191.2347 3.485738  365.8179       13.28820  352.8076       18.14392  380.8699       19.51566  187.5779 4.843526  194.8916 5.014154  0.000000       0.000000 
1 1 1 3  0  5  o 98.74922 1.652046  99.31661       3.131681  104.0281       3.973207  91.58818       5.088694  101.9273 1.950633  95.57114 2.666844  0.000000       0.000000 
1 1 1 3  0  6  o 113.3484 1.541368  127.7749       3.475400  137.5704       5.228492  120.0211       4.651813  117.2147 2.232111  109.4821 2.126251  0.000000       0.000000 
1 1 1 3  0  7  o 19.61340 3.603430  4.318148       1.237205  2.843196       1.574129  6.701660       2.001059  14.32985 5.706125  24.89694 4.402155  0.000000       0.000000 
1 1 1 3  0  8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 3  0  9  f 197.7241 3.233833  392.8222       12.01776  394.7462       14.71111  388.9623       20.83684  198.5328 3.707844  196.9154 5.299302  0.000000       0.000000 
1 1 1 3  0  10 o 13.59153 5.823475  1.319950       3.066516  3.513710       4.147421  -1.325623      4.554527  15.92546 8.877904  11.25760 7.538851  0.000000       0.000000 
1 1 1 3  0  11 o 30.63645 3.986356  10.49864       2.097760  7.606835       2.932343  13.52998       3.002254  25.25783 6.733583  36.01506 4.268841  0.000000       0.000000 
1 1 1 3  0  12 o 174.6845 2.360411  305.8987       8.239389  310.3397       11.68867  301.5125       11.61618  175.9479 3.324278  173.4212 3.351916  0.000000       0.000000 
1 1 1 3  0  13 o 88.02789 1.723743  78.11566       3.008251  81.44319       4.075426  74.13224       4.459024  90.12200 2.264230  85.93379 2.599695  0.000000       0.000000 
1 1 1 3  0  14 o 48.93887 2.308796  24.10878       2.163510  23.50171       2.714752  25.16547       3.581668  48.18469 2.837505  49.69304 3.642899  0.000000       0.000000 
1 1 1 3  0  15 f 48.96159 2.786401  24.95075       2.636856  27.22490       3.511878  22.01183       3.992302  51.75201 3.423559  46.17115 4.397201  0.000000       0.000000 
1 1 1 3  0  16 o 31.96079 6.106881  8.979156       2.540595  7.570104       2.726708  18.25668       6.996665  25.40467 6.200576  38.51690 10.52278  0.000000       0.000000 
1 1 1 3  0  17 o 61.57080 2.418319  37.77393       2.799180  36.30111       3.413235  40.79907       4.891737  59.90294 2.862941  63.23866 3.898285  0.000000       0.000000 
1 1 1 3  0  18 o 12.13255 5.387458  -0.7015225E-01 2.419895  -1.619458      2.847430  3.958579       4.591649  8.085767 5.581591  16.17933 9.216542  0.000000       0.000000 
1 1 1 3  0  19 o 43.92604 3.578171  20.72691       2.721761  20.98755       3.212614  20.06405       5.123245  44.95199 3.619169  42.90009 6.173723  0.000000       0.000000 
1 1 1 3  0  20 o 40.15593 3.789808  17.61959       2.630654  17.45828       3.146140  17.99445       4.796116  40.58097 3.944856  39.73088 6.472148  0.000000       0.000000 
1 1 1 3  0  21 o 8.912094 6.097190  -0.7626683     3.252423  -0.7626683     3.252423  -0.7626683     3.252423  8.912094 6.097190  8.912094 6.097190  0.000000       0.000000 
1 1 1 3  0  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 3  1  0  o 414.3381 6.546275  1693.171       49.91671  1647.265       59.53021  1801.882       91.60956  405.3410 7.348619  423.3352 10.83571  0.000000       0.000000 
1 1 1 3  1  1  o 339.8926 3.065692  1155.909       20.83153  1137.190       28.96428  1175.968       29.98255  337.0466 4.296777  342.7386 4.373967  -5.692017      6.131384 
1 1 1 3  1  2  o 177.2105 1.605093  313.8510       5.684816  320.8385       8.226008  307.4630       7.865211  179.0964 2.296530  175.3246 2.243043  3.771881       3.210186 
1 1 1 3  1  3  o 177.2223 1.856657  314.1650       6.580692  312.8860       9.271481  315.4635       9.341928  176.8589 2.621152  177.5857 2.630259  -0.7268066     3.713313 
1 1 1 3  1  4  o 290.5477 3.396248  841.8512       19.22427  830.0739       24.47151  860.8347       31.06887  287.9496 4.249271  293.1458 5.299218  -5.196289      6.792497 
1 1 1 3  1  5  o 297.9842 2.912465  890.6547       17.20638  881.9430       26.04435  897.4019       22.92082  296.6508 4.389731  299.3176 3.828846  -2.666779      5.824929 
1 1 1 3  1  6  o 310.1568 2.807196  963.1898       17.41308  960.5134       24.53666  965.9054       24.71595  309.7236 3.961057  310.5900 3.978872  -0.8663330     5.614391 
1 1 1 3  1  7  o 104.9867 1.202317  110.1555       2.523370  113.0317       3.637128  107.4863       3.503775  106.3068 1.710675  103.6665 1.689927  2.640327       2.404633 
1 1 1 3  1  8  o 189.2229 3.512817  358.2851       13.29411  358.2851       13.29411  ?              ?         189.2229 3.512817  ?        ?         ?              ?        
1 1 1 3  1  9  o 138.6003 1.804088  192.9495       4.932916  187.3564       7.571511  197.0744       6.502315  136.8428 2.766500  140.3577 2.316337  -3.514954      3.608177 
1 1 1 3  1  10 o 283.2666 2.793407  805.5649       15.72367  786.1973       23.45678  821.3688       21.18900  280.1395 4.186625  286.3937 3.699279  -6.254181      5.586814 
1 1 1 3  1  11 o 192.6343 1.952683  372.5511       7.476933  362.0774       11.12303  381.1849       10.09896  190.1423 2.924922  195.1263 2.587801  -4.984009      3.905366 
1 1 1 3  1  12 o 18.42997 3.656982  3.400593       1.385180  2.871315       1.784885  4.202065       2.196406  16.78201 4.970600  20.07792 5.365371  -3.295902      7.313964 
1 1 1 3  1  13 o 194.7668 1.841896  379.7574       7.168267  370.2204       9.885841  390.3312       10.40933  192.1969 2.571801  197.3367 2.637454  -5.139786      3.683792 
1 1 1 3  1  14 o 47.12762 1.755296  22.42496       1.633741  21.23215       2.478155  23.34190       2.172766  45.99954 2.693674  48.25570 2.251306  -2.256153      3.510592 
1 1 1 3  1  15 o 98.37903 1.368360  96.96016       2.682337  97.47120       3.973169  96.53217       3.636009  98.60791 2.014630  98.15015 1.852269  0.4577560      2.736720 
1 1 1 3  1  16 o 73.33611 1.547037  54.24791       2.250597  56.38070       3.032615  51.63316       3.357822  74.96826 2.022599  71.70396 2.341448  3.264305       3.094073 
1 1 1 3  1  17 o 36.20452 2.460936  13.28931       1.781444  13.55156       2.556530  13.04179       2.483732  36.54903 3.497398  35.86001 3.463095  0.6890221      4.921872 
1 1 1 3  1  18 o 12.56479 3.628224  -0.2348098     1.639064  -2.767051      2.327882  2.254828       2.308216  9.443470 4.500620  15.68610 5.692141  -6.242629      7.256449 
1 1 1 3  1  19 o 15.98433 4.206820  1.986987       1.839242  0.6441832      2.379043  3.981882       2.899720  12.96915 5.438360  18.99950 6.419779  -6.030350      8.413639 
1 1 1 3  1  20 o 18.73760 4.196288  4.093131       1.799168  3.144180       2.574775  4.998596       2.515089  16.93067 6.024807  20.54453 5.842690  -3.613857      8.392575 
1 1 1 3  1  21 o 16.93090 4.536806  3.549515       2.067744  4.101344       3.357966  3.212478       2.624295  17.65829 6.769220  16.20351 6.042193  1.454782       9.073612 
1 1 1 3  1  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 3  2  0  o 209.7149 3.794447  438.9082       15.83200  464.5430       23.66126  418.1277       21.30353  215.2282 5.504766  204.2016 5.223875  0.000000       0.000000 
1 1 1 3  2  1  o 383.2225 3.729599  1471.768       28.31767  1463.911       43.03585  1477.766       37.60565  382.2796 5.628845  384.1654 4.894461  -1.885864      7.459198 
1 1 1 3  2  2  o 232.5784 2.101299  541.1049       9.773661  536.9971       13.72469  545.3313       13.92150  231.6832 2.961951  233.4735 2.981388  -1.790298      4.202598 
1 1 1 3  2  3  o 233.7328 2.276732  547.9363       10.58201  560.5200       14.31599  532.7796       15.71163  236.7049 3.024017  230.7607 3.404314  5.944214       4.553463 
1 1 1 3  2  4  o 192.3914 1.887572  369.9702       7.179303  368.0552       9.450071  372.5841       11.04061  191.8098 2.463397  192.9730 2.860662  -1.163208      3.775144 
1 1 1 3  2  5  o 120.8891 1.134381  146.1830       2.742656  145.7815       3.867699  146.5892       3.889798  120.7222 1.601900  121.0561 1.606610  -0.3338699     2.268762 
1 1 1 3  2  6  o 101.4223 1.221001  102.5604       2.330912  103.8589       4.064166  101.9240       2.845400  101.8951 1.994289  100.9494 1.409320  0.9456558      2.442002 
1 1 1 3  2  7  o 80.17813 1.033080  64.25049       1.655567  65.44820       2.392188  63.14949       2.293573  80.89467 1.478582  79.46160 1.443196  1.433067       2.066161 
1 1 1 3  2  8  o 111.1185 1.895478  123.4964       4.212456  123.4964       4.212456  ?              ?         111.1185 1.895478  ?        ?         ?              ?        
1 1 1 3  2  9  f 245.0195 2.433554  600.2216       11.78614  596.8251       15.50606  604.8689       18.13788  244.2145 3.174681  245.8245 3.689192  -1.610046      4.867108 
1 1 1 3  2  10 o 201.1244 1.881808  403.5038       7.551003  387.2103       10.25388  422.8083       11.16118  196.7059 2.606399  205.5429 2.715048  -8.836960      3.763615 
1 1 1 3  2  11 o 154.2015 1.853326  235.3942       5.295405  245.1377       9.575418  231.1014       6.355751  156.4408 3.060398  151.9622 2.091228  4.478607       3.706652 
1 1 1 3  2  12 o 174.8416 2.053178  305.3262       6.734480  303.4207       8.195503  309.2882       11.81739  174.0680 2.354110  175.6151 3.364569  -1.547119      4.106356 
1 1 1 3  2  13 o 97.09386 1.315441  94.38676       2.521124  94.36327       3.891909  94.40373       3.309334  97.07422 2.004605  97.11349 1.703849  -0.3926849E-01 2.630882 
1 1 1 3  2  14 f 46.20251 1.666239  21.42557       1.537913  22.45399       2.164984  20.37803       2.185028  47.32637 2.287292  45.07866 2.423573  2.247715       3.332478 
1 1 1 3  2  15 o 78.76680 1.712973  63.66949       2.547280  57.80309       4.284336  66.87714       3.168047  75.84718 2.824321  81.68642 1.939152  -5.839233      3.425945 
1 1 1 3  2  16 o 110.0465 1.398746  121.4653       3.078350  123.3974       4.372266  119.5661       4.334863  110.9155 1.970990  109.1776 1.985234  1.737862       2.797491 
1 1 1 3  2  17 f 90.12637 1.384512  81.60049       2.495470  81.98805       3.515090  81.20667       3.543335  90.34476 1.945376  89.90799 1.970534  0.4367752      2.769023 
1 1 1 3  2  18 o 60.43629 1.712983  36.93543       2.065859  36.98093       3.025160  36.89568       2.827933  60.44856 2.502259  60.42402 2.340073  0.2454376E-01  3.425967 
1 1 1 3  2  19 o 46.00631 2.045251  21.67877       1.879681  20.28526       2.604639  23.19328       2.715357  44.45092 2.929792  47.56171 2.854562  -3.110794      4.090502 
1 1 1 3  2  20 o 24.15948 4.159325  6.825315       1.980838  6.109535       2.623292  7.774798       3.021347  22.74770 5.757959  25.57127 6.003819  -2.823574      8.318650 
1 1 1 3  2  21 o 14.75582 4.125366  1.918746       2.048069  -1.271596      3.209193  4.110987       2.660244  11.78553 5.509335  17.72610 6.141809  -5.940574      8.250732 
1 1 1 3  2  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 3  3  0  o 384.9162 4.923524  1478.743       37.74557  1413.958       50.91170  1557.818       56.24677  375.6076 6.782184  394.2249 7.139071  0.000000       0.000000 
1 1 1 3  3  1  o 227.7513 2.633714  521.6651       11.93697  478.2020       17.24662  561.6323       16.53848  218.5899 3.944973  236.9128 3.490415  -18.32294      5.267428 
1 1 1 3  3  2  o 213.9136 1.932430  457.4399       8.263230  448.6242       11.46621  466.9655       11.91887  211.7715 2.707213  216.0558 2.758286  -4.284225      3.864861 
1 1 1 3  3  3  o 296.5848 2.887704  881.6326       16.99376  869.3367       25.60297  891.3154       22.72010  294.7188 4.343627  298.4508 3.806340  -3.732025      5.775407 
1 1 1 3  3  4  o 244.7373 2.707832  601.4443       12.55250  605.4190       15.47173  593.7889       21.47176  245.9657 3.145099  243.5088 4.408828  2.456940       5.415663 
1 1 1 3  3  5  o 115.3670 1.178791  131.9833       2.664704  138.7531       4.262220  127.6394       3.414225  117.7713 1.809533  112.9627 1.511218  4.808563       2.357581 
1 1 1 3  3  6  o 92.96849 0.9400391 86.41996       1.747515  85.37359       2.441423  87.51927       2.502424  92.39165 1.321236  93.54533 1.337546  -1.153671      1.880078 
1 1 1 3  3  7  o 226.7258 2.231778  514.5453       10.02368  512.9709       15.25305  515.7419       13.29839  226.4109 3.368444  227.0406 2.928636  -0.6296997     4.463555 
1 1 1 3  3  8  o 434.1770 4.250459  1875.774       36.21869  1824.576       46.61547  1953.757       57.53189  426.8230 5.460750  441.5311 6.515045  -14.70807      8.500917 
1 1 1 3  3  9  o 170.2216 1.755061  290.7291       5.957401  273.3956       8.581609  306.8529       8.276733  165.3064 2.595668  175.1367 2.362935  -9.830307      3.510121 
1 1 1 3  3  10 o 149.2764 1.462411  222.9008       4.365646  220.1932       6.121973  225.7023       6.227284  148.3544 2.063294  150.1984 2.073019  -1.844070      2.924823 
1 1 1 3  3  11 o 139.2520 1.499454  193.7075       4.121178  196.2527       6.384945  191.8899       5.395621  140.0260 2.279915  138.4780 1.948188  1.548035       2.998908 
1 1 1 3  3  12 o 217.8864 2.186639  476.7652       9.469254  484.1884       12.75568  467.6524       14.13309  219.8105 2.901519  215.9624 3.272117  3.848038       4.373278 
1 1 1 3  3  13 o 175.9348 2.067906  311.6528       6.892577  306.6768       11.77258  314.2481       8.502122  174.7768 3.367890  177.0927 2.400471  -2.315903      4.135813 
1 1 1 3  3  14 o 52.85130 1.648461  28.10440       1.729415  28.88229       2.327001  27.14461       2.584786  53.68060 2.167450  52.02201 2.484320  1.658588       3.296921 
1 1 1 3  3  15 o 108.3210 1.410923  117.5767       3.036521  117.9424       4.566870  117.2869       4.065333  108.4573 2.105376  108.1847 1.878886  0.2726517      2.821847 
1 1 1 3  3  16 f 111.2596 1.390719  124.0928       3.093682  120.7211       4.313928  127.6628       4.439006  109.7047 1.966154  112.8145 1.967391  -3.109795      2.781437 
1 1 1 3  3  17 o 30.09573 3.112480  9.304078       1.851675  9.530530       2.458324  9.007123       2.815117  30.57729 4.019855  29.61418 4.752988  0.9631042      6.224960 
1 1 1 3  3  18 o 45.04920 2.693061  20.70318       2.179302  21.22721       4.125407  20.50033       2.566662  45.17337 4.566194  44.92503 2.856605  0.2483406      5.386123 
1 1 1 3  3  19 o 17.26397 3.970282  3.058470       1.724788  4.979025       2.389472  0.9692146      2.492208  20.90831 5.600272  13.61963 5.629345  7.288684       7.940565 
1 1 1 3  3  20 o 18.89418 4.319743  3.805508       1.903448  2.247512       2.453336  6.161686       3.017018  15.27227 5.805877  22.51609 6.397851  -7.243823      8.639485 
1 1 1 3  3  21 o 20.42963 4.678756  5.877138       2.200413  5.306147       3.377269  6.298312       2.900558  19.32160 6.897657  21.53765 6.323398  -2.216057      9.357512 
1 1 1 3  3  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 3  4  0  o 484.7635 6.203172  2354.756       60.05110  2407.658       86.99046  2306.596       83.00016  489.9472 8.884058  479.5799 8.659729  0.000000       0.000000 
1 1 1 3  4  1  f 168.7891 1.976161  283.7811       6.497694  290.3509       10.50586  279.7112       8.268905  170.3574 3.083478  167.2208 2.472451  3.136612       3.952322 
1 1 1 3  4  2  o 343.8449 3.097728  1183.271       21.30219  1178.251       29.99332  1188.380       30.26013  343.1098 4.370805  344.5800 4.390872  -1.470215      6.195457 
1 1 1 3  4  3  f 351.9194 3.174967  1239.670       22.34662  1237.958       31.56791  1241.389       31.63798  351.6761 4.488207  352.1627 4.491956  -0.4865723     6.349935 
1 1 1 3  4  4  o 403.5380 3.644743  1630.870       29.40120  1599.761       40.80818  1664.446       42.39644  399.5472 5.106803  407.5287 5.201651  -7.981476      7.289486 
1 1 1 3  4  5  o 225.2753 2.045248  507.9019       9.213890  503.6715       12.91735  512.2838       13.14648  224.3214 2.879206  226.2292 2.905568  -1.907761      4.090496 
1 1 1 3  4  6  o 222.1768 2.020849  493.6446       8.975790  485.1170       12.47315  502.8032       12.92635  220.1891 2.832372  224.1646 2.883227  -3.975479      4.041698 
1 1 1 3  4  7  f 270.4962 2.998354  736.1847       15.41382  720.4351       26.12290  744.5967       19.09147  268.2192 4.869692  272.7732 3.499513  -4.553986      5.996707 
1 1 1 3  4  8  o 85.12878 1.620066  72.47876       2.758284  72.47876       2.758284  ?              ?         85.12878 1.620066  ?        ?         ?              ?        
1 1 1 3  4  9  o 135.9762 1.371095  184.9478       3.728724  185.1001       5.277019  184.7960       5.269413  136.0321 1.939623  135.9203 1.938419  0.1117859      2.742190 
1 1 1 3  4  10 o 79.79337 1.135814  63.65647       1.812081  65.77110       2.593535  61.63960       2.532880  81.08752 1.599220  78.49921 1.613316  2.588318       2.271627 
1 1 1 3  4  11 o 126.2598 1.616452  159.7717       3.819746  158.9748       6.704380  160.1546       4.647879  126.0056 2.660350  126.5141 1.836901  -0.5085068     3.232904 
1 1 1 3  4  12 o 13.66247 3.713929  1.135308       1.380797  0.7768939      1.720540  1.783862       2.314435  12.07804 4.790655  15.24689 5.676504  -3.168851      7.427858 
1 1 1 3  4  13 o 130.5690 1.364059  170.5670       3.560426  165.9819       4.944246  175.5058       5.131372  128.7487 1.920114  132.3893 1.937985  -3.640594      2.728118 
1 1 1 3  4  14 o 31.81969 2.454413  10.16994       1.547303  10.07007       2.047886  10.30281       2.362014  31.65047 3.235160  31.98892 3.691926  -0.3384495     4.908826 
1 1 1 3  4  15 o 17.65137 3.899673  3.147445       1.534043  2.755241       2.194211  3.522442       2.145537  16.84445 5.584453  18.45830 5.444602  -1.613853      7.799346 
1 1 1 3  4  16 o 68.40800 1.594533  46.57526       2.170367  51.09639       3.278988  43.05004       2.895402  71.33128 2.298422  65.48473 2.210746  5.846550       3.189066 
1 1 1 3  4  17 o 157.5957 1.784585  249.6698       5.544665  246.6070       7.235160  254.0283       8.630859  156.5260 2.311169  158.6654 2.719830  -2.139420      3.569170 
1 1 1 3  4  18 o 48.16858 1.912958  23.37163       1.831313  19.97006       2.490292  27.37741       2.702430  44.35168 2.807438  51.98548 2.599216  -7.633797      3.825916 
1 1 1 3  4  19 o 18.59267 4.365848  3.828550       1.845654  3.845428       2.278534  3.796346       3.147405  18.47196 5.645716  18.71338 6.660961  -0.2414246     8.731696 
1 1 1 3  4  20 o 30.39307 3.348276  10.60951       1.857356  11.76802       2.360279  8.725351       3.010047  33.43342 3.529820  27.35271 5.690711  6.080708       6.696552 
1 1 1 3  4  21 o 15.06105 4.382423  1.600411       1.971660  4.946999       3.715212  0.2883380      2.326277  18.53694 7.116100  11.58515 5.116995  6.951791       8.764846 
1 1 1 3  4  22 o 12.04209 5.631065  -0.2663158     3.355951  -0.2663158     3.355951  ?              ?         12.04209 5.631065  ?        ?         ?              ?        
1 1 1 3  5  0  o 113.2956 2.059534  128.3555       4.651652  124.1612       6.355082  133.1960       6.827111  111.3069 2.858936  115.2844 2.965335  0.000000       0.000000 
1 1 1 3  5  1  o 182.8066 1.955987  333.9133       6.451593  333.4054       7.623299  335.1953       12.11095  182.5757 2.087709  183.0375 3.308324  -0.4618073     3.911973 
1 1 1 3  5  2  f 382.3626 4.239452  1451.120       30.17997  1500.414       53.99936  1428.727       36.39481  386.9343 6.977845  377.7909 4.816792  9.143433       8.478904 
1 1 1 3  5  3  o 276.5447 2.498069  765.2465       13.81613  760.9745       19.44619  769.6010       19.63305  275.7657 3.525854  277.3236 3.539738  -1.557892      4.996137 
1 1 1 3  5  4  o 77.90693 0.8563008 59.58871       1.295444  65.24027       2.142085  56.32990       1.626606  80.76476 1.326126  75.04910 1.083695  5.715668       1.712602 
1 1 1 3  5  5  o 233.9608 2.122866  547.7596       9.931274  541.5029       13.87578  554.3312       14.22044  232.5928 2.982849  235.3289 3.021398  -2.736099      4.245731 
1 1 1 3  5  6  o 97.04961 1.189946  92.20142       2.135779  89.11957       2.550673  99.43151       3.906794  94.39717 1.351033  99.70205 1.959235  -5.304878      2.379893 
1 1 1 3  5  7  o 138.7315 1.612590  191.7950       4.193103  194.6049       7.375382  190.4530       5.096977  139.4722 2.644034  137.9909 1.846853  1.481308       3.225179 
1 1 1 3  5  8  o 278.4069 3.098461  775.2017       16.25185  773.9120       19.88002  777.7999       28.21829  278.1032 3.574217  278.7106 5.062293  -0.6073914     6.196921 
1 1 1 3  5  9  o 164.6819 1.577422  271.0802       5.192352  277.5664       7.502221  265.1165       7.193683  166.5705 2.251965  162.7932 2.209454  3.777328       3.154843 
1 1 1 3  5  10 o 46.50818 1.412243  21.64223       1.312449  21.68618       1.819098  21.59452       1.895420  46.55790 1.953586  46.45846 2.039908  0.9944153E-01  2.824487 
1 1 1 3  5  11 o 159.2279 1.986091  255.4168       6.246668  243.4402       9.490258  264.5724       8.297620  155.8949 3.043800  162.5609 2.552158  -6.666000      3.972182 
1 1 1 3  5  12 o 174.2446 1.793998  304.1340       6.197299  304.3799       8.240038  303.8138       9.403329  174.3441 2.363154  174.1451 2.699854  0.1989746      3.587995 
1 1 1 3  5  13 o 161.5548 1.720950  261.4932       5.489666  262.0910       8.470493  261.0602       7.208436  161.6858 2.619431  161.4238 2.232768  0.2620087      3.441899 
1 1 1 3  5  14 o 110.6481 1.298887  122.4844       2.872227  126.6519       4.161873  118.6944       3.968882  112.4415 1.850684  108.8547 1.823018  3.586815       2.597773 
1 1 1 3  5  15 o 55.68678 1.564728  31.06215       1.738871  34.03770       2.504523  28.29293       2.416127  58.26297 2.149327  53.11059 2.274619  5.152382       3.129456 
1 1 1 3  5  16 o 105.9842 1.503730  112.0872       3.139483  109.1539       4.075805  116.3669       4.923026  104.3185 1.953538  107.6499 2.286592  -3.331367      3.007460 
1 1 1 3  5  17 o 80.41777 1.593071  65.20827       2.538969  65.99979       3.382685  64.18700       3.842370  81.01439 2.087706  79.82115 2.406862  1.193237       3.186142 
1 1 1 3  5  18 o 39.83092 2.401392  16.20081       1.911247  17.20042       2.749553  15.26627       2.658565  41.02994 3.350667  38.63189 3.440895  2.398048       4.802783 
1 1 1 3  5  19 o 20.85843 4.404738  4.882796       1.952181  4.038723       2.510748  6.173198       3.104386  18.86320 5.958642  22.85367 6.488564  -3.990469      8.809477 
1 1 1 3  5  20 o 13.38373 3.988819  0.8426284      1.826020  1.356076       2.361483  0.7910424E-01  2.879704  13.71833 5.546771  13.04914 5.733763  0.6691885      7.977638 
1 1 1 3  5  21 o 16.33622 4.411038  3.337984       2.206593  0.5741098      3.611363  4.984581       2.787440  13.66594 6.181536  19.00651 6.294254  -5.340569      8.822076 
1 1 1 3  5  22 o 12.96608 5.848958  1.080649       3.211390  1.080649       3.211390  ?              ?         12.96608 5.848958  ?        ?         ?              ?        
1 1 1 3  6  0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 3  6  1  o 170.0211 1.980308  290.2265       6.636094  282.7690       10.22896  295.6464       8.720260  168.1229 3.042109  171.9192 2.536150  -3.796310      3.960617 
1 1 1 3  6  2  o 275.9344 2.491628  761.6634       13.74822  752.7264       19.23077  771.0059       19.66225  274.2800 3.505682  277.5888 3.541616  -3.308746      4.983256 
1 1 1 3  6  3  o 252.3760 2.635274  636.8573       13.29107  653.0437       19.26448  622.1538       18.36087  255.4305 3.770983  249.3215 3.682168  6.108994       5.270547 
1 1 1 3  6  4  o 197.6117 1.794520  390.5842       7.089665  397.3788       10.19750  384.2275       9.863447  199.2732 2.558672  195.9503 2.516824  3.322968       3.589040 
1 1 1 3  6  5  o 159.1836 1.579419  254.1425       4.998477  259.7429       6.754173  247.3612       7.432200  161.1318 2.095854  157.2355 2.363398  3.896332       3.158837 
1 1 1 3  6  6  o 403.4984 3.642897  1630.825       29.39603  1642.601       41.86963  1619.378       41.28115  404.9323 5.169955  402.0645 5.133649  2.867767       7.285793 
1 1 1 3  6  7  o 135.7818 1.392443  184.3363       3.743294  184.9156       5.718023  183.9017       4.951882  135.9663 2.102735  135.5973 1.825951  0.3689880      2.784886 
1 1 1 3  6  8  o 181.4375 1.821581  329.7013       6.556153  332.4745       8.751154  326.1537       9.898005  182.3121 2.400047  180.5628 2.740876  1.749313       3.643162 
1 1 1 3  6  9  o 72.68382 1.301066  53.05201       1.881297  50.45351       2.766303  55.28796       2.566077  71.02028 1.947544  74.34737 1.725735  -3.327087      2.602132 
1 1 1 3  6  10 o 141.7372 1.394517  200.8878       3.951237  204.1381       5.692506  197.8658       5.488842  142.8422 1.992585  140.6320 1.951491  2.210190       2.789034 
1 1 1 3  6  11 o 51.89127 1.492079  26.44656       1.490184  28.76163       2.516395  25.19620       1.849326  53.60251 2.347273  50.18003 1.842691  3.422482       2.984159 
1 1 1 3  6  12 o 81.66275 1.181380  66.66848       1.921535  66.01984       2.596048  67.45447       2.857675  81.22632 1.598034  82.09917 1.740380  -0.8728561     2.362760 
1 1 1 3  6  13 o 78.78956 1.189923  62.16079       1.873917  61.68351       2.692070  62.60944       2.610069  78.49443 1.714816  79.08469 1.650174  -0.5902557     2.379846 
1 1 1 3  6  14 o 165.8923 1.630756  275.3043       5.400864  286.3178       7.930581  265.7786       7.375537  168.9712 2.346725  162.8135 2.265027  6.157745       3.261513 
1 1 1 3  6  15 o 21.95664 3.711044  5.143355       1.602333  5.561453       2.131040  4.599521       2.430446  23.00954 4.789081  20.90375 5.670281  2.105787       7.422088 
1 1 1 3  6  16 o 25.05340 3.831421  6.744959       1.836672  7.144870       2.375904  6.151071       2.895334  26.11204 4.722701  23.99475 6.034505  2.117285       7.662842 
1 1 1 3  6  17 o 13.75158 4.043380  0.4239348      1.834238  -0.3707568     2.418106  1.500814       2.814877  12.07320 5.279841  15.42996 6.125273  -3.356757      8.086761 
1 1 1 3  6  18 f 11.68003 3.683969  -0.8183417     1.765681  -1.533513      2.604796  -0.2103688     2.401656  11.24113 5.137706  12.11893 5.281143  -0.8777952     7.367937 
1 1 1 3  6  19 o 15.86018 4.662397  1.734321       2.226497  2.303286       2.504040  -0.4139446     4.865667  15.63478 5.887802  16.08558 7.230877  -0.4508057     9.324795 
1 1 1 3  6  20 o 23.24823 4.029662  6.335369       1.831131  6.239263       2.356167  6.481947       2.909804  23.29422 5.191700  23.20224 6.164329  0.9198380E-01  8.059324 
1 1 1 3  6  21 o 12.25256 3.983141  -0.2895734     2.178282  -1.092641      3.731978  0.1253877      2.682667  12.54421 5.881279  11.96091 5.373286  0.5833025      7.966282 
1 1 1 3  6  22 o 14.79651 6.366940  2.855299       3.407737  2.855299       3.407737  ?              ?         14.79651 6.366940  ?        ?         ?              ?        
1 1 1 3  7  0  o 240.2115 3.070248  577.3716       14.73096  590.6528       21.27440  565.1390       20.41745  242.8625 4.383115  237.5605 4.300464  0.000000       0.000000 
1 1 1 3  7  1  o 238.4359 2.151108  568.7272       10.25756  572.0389       14.59034  565.4906       14.42385  239.1219 3.050817  237.7499 3.033409  1.372009       4.302216 
1 1 1 3  7  2  o 142.9268 1.682062  204.3736       4.716537  204.4993       6.104379  204.1874       7.429552  142.9856 2.134613  142.8680 2.600146  0.1176147      3.364124 
1 1 1 3  7  3  o 114.2917 1.494731  130.3302       3.409940  135.9151       5.017041  125.5351       4.648756  116.5606 2.152117  112.0228 2.074915  4.537811       2.989461 
1 1 1 3  7  4  o 337.5321 3.048861  1141.696       20.58135  1145.810       29.21862  1137.644       28.99551  338.1342 4.320566  336.9301 4.302898  1.204071       6.097723 
1 1 1 3  7  5  o 314.1732 2.839904  988.3367       17.84380  993.6698       25.36433  983.1111       25.10752  315.0112 4.025941  313.3351 4.006496  1.676025       5.679808 
1 1 1 3  7  6  o 22.55404 1.451849  4.909400       0.6432914 4.037095       0.8251911 6.260798       1.027098  20.08984 2.053752  25.01825 2.052698  -4.928408      2.903699 
1 1 1 3  7  7  o 274.7067 3.046409  758.1959       15.86999  746.6436       27.06297  764.2505       19.59223  273.0598 4.955501  276.3535 3.544777  -3.293640      6.092818 
1 1 1 3  7  8  o 397.9570 3.878756  1590.253       30.69829  1627.865       41.56071  1545.094       45.53947  403.1855 5.154044  392.7285 5.797830  10.45700       7.757513 
1 1 1 3  7  9  o 317.4095 3.115098  1010.377       19.61186  1020.209       26.17861  997.8016       29.60757  319.2030 4.100621  315.6160 4.690443  3.587006       6.230196 
1 1 1 3  7  10 o 216.8108 2.836678  470.5580       12.30045  470.5580       12.30045  ?              ?         216.8108 2.836678  ?        ?         ?              ?        
1 1 1 3  7  11 o 258.0158 2.900563  666.7726       14.08632  671.1555       24.51719  664.6128       17.21055  258.5075 4.742064  257.5241 3.341541  0.9834290      5.801126 
1 1 1 3  7  12 o 233.5299 2.331405  546.7380       10.77651  545.4258       14.24535  548.4937       16.47780  233.2509 3.053654  233.8089 3.523775  -0.5580139     4.662809 
1 1 1 3  7  13 o 51.33739 1.371881  26.37808       1.405212  26.16546       1.918403  26.62424       2.064129  51.11676 1.876491  51.55803 2.001753  -0.4412689     2.743763 
1 1 1 3  7  14 o 23.02693 3.698735  5.455451       1.613979  6.078379       2.707176  5.111945       2.010319  23.98364 5.716687  22.07021 4.694896  1.913433       7.397470 
1 1 1 3  7  15 o 84.09770 1.380944  71.03430       2.314536  72.93475       3.169142  68.86186       3.388339  85.31478 1.857323  82.88062 2.044108  2.434158       2.761888 
1 1 1 3  7  16 o 69.34339 1.617087  47.79713       2.179374  46.27794       2.752686  50.34900       3.567621  67.91371 2.026606  70.77307 2.520465  -2.859360      3.234173 
1 1 1 3  7  17 o 46.30768 1.973432  21.72568       1.818455  21.42749       2.700526  21.97305       2.459680  45.98748 2.936154  46.62788 2.637564  -0.6403999     3.946865 
1 1 1 3  7  18 o 24.01886 4.110195  6.463686       1.946042  5.782269       2.971426  6.975472       2.575152  22.75336 6.312235  25.28437 5.265975  -2.531015      8.220389 
1 1 1 3  7  19 o 20.64381 4.138652  4.950543       1.805342  5.662089       2.479367  4.147525       2.633916  22.21248 5.582983  19.07514 6.110978  3.137344       8.277304 
1 1 1 3  7  20 o 15.73734 4.835907  1.094729       2.517249  1.736711       5.014800  0.8784832      2.910490  17.51347 7.631641  13.96121 5.941551  3.552258       9.671813 
1 1 1 3  7  21 o 18.02966 4.638051  4.549305       2.388177  1.706770       3.843081  6.337559       3.048184  14.88805 6.576248  21.17128 6.542097  -6.283233      9.276102 
1 1 1 3  8  0  o 385.9725 4.930040  1490.012       37.96882  1544.829       55.62349  1442.186       51.95596  392.5980 7.089187  379.3470 6.853073  0.000000       0.000000 
1 1 1 3  8  1  o 532.7017 5.207397  2824.593       54.37436  2741.940       69.77689  2952.386       86.76295  522.9967 6.670874  542.4066 7.997962  -19.40991      10.41479 
1 1 1 3  8  2  o 138.3818 1.367576  191.4931       3.741779  191.8905       5.744576  191.2003       4.931376  138.5037 2.073798  138.2598 1.783373  0.2439117      2.735152 
1 1 1 3  8  3  o 232.2854 2.101681  539.9979       9.763023  535.8519       13.70302  544.2722       13.91339  231.3808 2.961140  233.1901 2.983272  -1.809296      4.203363 
1 1 1 3  8  4  o 219.2924 1.988731  481.2938       8.722142  479.5086       12.29459  483.1027       12.37576  218.8832 2.808481  219.7015 2.816494  -0.8182526     3.977462 
1 1 1 3  8  5  f 267.3793 2.420278  715.2372       12.93826  726.7392       18.59131  704.4349       18.01713  269.4611 3.449721  265.2976 3.395646  4.163544       4.840556 
1 1 1 3  8  6  o 351.3708 3.667130  1236.525       25.76845  1227.516       36.17171  1245.809       36.71862  350.0737 5.166299  352.6680 5.205834  -2.594360      7.334259 
1 1 1 3  8  7  o 238.6872 2.813231  566.8776       13.06051  584.2729       21.23929  556.3002       16.56190  241.5922 4.395690  235.7822 3.512119  5.810028       5.626462 
1 1 1 3  8  8  o 112.3010 1.255824  125.8979       2.791159  124.5079       3.680599  127.7791       4.281872  111.5743 1.649394  113.0277 1.894170  -1.453346      2.511649 
1 1 1 3  8  9  o 274.7468 2.708304  755.7000       14.72759  755.4019       19.47472  756.0983       22.50918  274.7068 3.544637  274.7869 4.095752  -0.8004761E-01 5.416607 
1 1 1 3  8  10 o 212.3289 2.420903  451.3257       9.657743  452.3602       16.85379  450.8200       11.78444  212.4493 3.966545  212.2085 2.776617  0.2407379      4.841805 
1 1 1 3  8  11 o 140.7700 1.610518  198.3628       4.534033  199.4641       6.450105  197.2871       6.374742  141.1558 2.284748  140.3843 2.270462  0.7714996      3.221035 
1 1 1 3  8  12 o 176.4364 1.810070  312.2013       6.336824  314.3802       8.463272  309.4211       9.559834  177.1596 2.388601  175.7132 2.720295  1.446411       3.620141 
1 1 1 3  8  13 o 142.2774 1.554948  202.5437       4.373935  201.0188       5.755419  204.6286       6.729540  141.6644 2.031356  142.8903 2.354792  -1.225906      3.109896 
1 1 1 3  8  14 o 55.97288 1.374627  31.27501       1.534623  28.21226       2.107382  34.73284       2.239178  53.06365 1.985711  58.88211 1.901408  -5.818462      2.749255 
1 1 1 3  8  15 o 48.02987 1.644000  23.15586       1.578464  23.61051       2.213046  22.68506       2.252036  48.51297 2.280881  47.54677 2.368232  0.9661980      3.288000 
1 1 1 3  8  16 o 56.06704 1.593988  31.53591       1.786029  29.99764       2.475493  33.20598       2.579360  54.64182 2.265200  57.49226 2.243224  -2.850445      3.187975 
1 1 1 3  8  17 o 69.56966 2.079691  51.72210       2.538498  43.49036       4.731391  55.04946       3.008106  65.20840 3.627900  73.93090 2.034404  -8.722496      4.159381 
1 1 1 3  8  18 o 33.80175 2.633250  11.79204       1.769840  11.55058       2.631709  11.99141       2.391380  33.42714 3.936486  34.17637 3.498586  -0.7492294     5.266500 
1 1 1 3  8  19 f 16.77922 3.990190  2.852820       1.718317  4.635426       2.392426  0.9534407      2.469544  20.07409 5.695087  13.48436 5.590389  6.589729       7.980381 
1 1 1 3  8  20 o 15.63171 4.709001  1.575889       2.429597  0.3678975      4.732810  2.008143       2.831110  16.00236 7.164147  15.26106 6.113407  0.7412996      9.418001 
1 1 1 3  8  21 o 13.79228 4.233727  1.251603       2.049982  2.430082       3.559322  0.6666441      2.507664  15.32560 6.547821  12.25897 5.368780  3.066627       8.467453 
1 1 1 3  9  0  o 71.40025 1.170527  51.05605       1.587853  51.10176       2.700763  51.03191       1.962944  71.40591 1.894085  71.39460 1.375855  0.000000       0.000000 
1 1 1 3  9  1  o 206.6165 2.015452  428.2120       8.283571  416.2484       12.27622  438.2124       11.22386  203.9534 3.009566  209.2796 2.681547  -5.326218      4.030903 
1 1 1 3  9  2  o 153.7220 1.619328  235.6721       4.965328  246.2602       7.349814  226.7826       6.734529  156.8864 2.342401  150.5576 2.236528  6.328720       3.238657 
1 1 1 3  9  3  o 63.23591 0.7979788 39.51014       1.001891  44.04610       1.534122  36.13681       1.322983  66.36212 1.155872  60.10970 1.100474  6.252419       1.595958 
1 1 1 3  9  4  o 180.2955 1.642439  325.2170       5.922361  326.6261       8.408534  323.8298       8.342820  180.6828 2.326877  179.9081 2.318634  0.7747803      3.284878 
1 1 1 3  9  5  o 356.3424 3.219835  1270.928       22.93768  1293.386       33.01825  1249.979       31.88879  359.3790 4.593792  353.3058 4.512916  6.073151       6.439669 
1 1 1 3  9  6  o 256.3618 2.327471  657.5803       11.93272  653.0110       16.76040  662.2773       16.99283  255.4592 3.280444  257.2643 3.302602  -1.805008      4.654943 
1 1 1 3  9  7  o 311.8735 2.826695  973.4280       17.63110  976.5853       25.02495  970.3164       24.84432  312.3752 4.005592  311.3719 3.989492  1.003204       5.653389 
1 1 1 3  9  8  o 264.5535 2.599982  701.6329       13.65250  709.8282       18.27739  691.2888       20.53416  266.3195 3.431478  262.7874 3.906991  3.532043       5.199964 
1 1 1 3  9  9  o 274.2065 2.701322  753.2781       14.67210  755.5030       19.46378  750.3501       22.32905  274.7020 3.542708  273.7111 4.078945  0.9909363      5.402645 
1 1 1 3  9  10 o 95.29616 1.418002  91.86547       2.536478  87.95811       4.382785  93.83328       3.110279  93.74481 2.337615  96.84750 1.605761  -3.102692      2.836003 
1 1 1 3  9  11 o 40.75109 1.562326  16.42417       1.261109  18.03742       1.953062  15.27055       1.651566  42.44469 2.300715  39.05750 2.114275  3.387192       3.124652 
1 1 1 3  9  12 o 149.2918 1.580857  222.9405       4.668621  221.3094       6.153093  225.1537       7.167174  148.6656 2.069440  149.9179 2.390366  -1.252274      3.161714 
1 1 1 3  9  13 o 130.6033 1.363562  170.6308       3.559456  176.5613       5.146638  165.1932       4.928130  132.7751 1.938104  128.4315 1.918583  4.343582       2.727125 
1 1 1 3  9  14 o 88.25915 1.310172  78.06154       2.291444  77.76889       3.481263  78.28525       3.043798  88.10305 1.975677  88.41525 1.721309  -0.3121948     2.620344 
1 1 1 3  9  15 o 194.7818 1.876065  380.7715       7.304241  372.0688       10.12218  390.2265       10.55065  192.4693 2.629558  197.0943 2.676548  -4.625000      3.752131 
1 1 1 3  9  16 o 80.98113 1.382284  65.82691       2.238357  64.20319       3.133823  67.51803       3.198187  79.96119 1.959590  82.00108 1.950088  -2.039886      2.764568 
1 1 1 3  9  17 o 63.84902 2.217495  44.06092       2.455892  36.21398       4.622063  47.14779       2.898978  59.32607 3.895474  68.37197 2.120004  -9.045906      4.434990 
1 1 1 3  9  18 o 72.71762 1.604421  53.21563       2.319435  55.98141       3.510160  51.07208       3.090182  74.35126 2.360525  71.08398 2.173614  3.267281       3.208843 
1 1 1 3  9  19 o 10.12963 3.360064  -2.164865      1.745730  -3.196375      2.568170  -1.278826      2.380200  9.602922 4.612297  10.65633 4.887416  -1.053406      6.720128 
1 1 1 3  9  20 o 12.72462 4.206184  -2.702929      2.665817  0.1503263      4.044566  -4.894568      3.544754  14.80928 6.626584  10.63996 5.182309  4.169312       8.412368 
1 1 1 3  9  21 o 17.86226 4.422666  4.518994       1.905749  4.595021       3.310833  4.481322       2.330552  17.59278 6.728082  18.13175 5.742195  -0.5389709     8.845331 
1 1 1 3  10 0  o 247.4758 3.164499  613.3533       15.64593  603.9498       21.78524  623.3703       22.48471  245.5196 4.439801  249.4321 4.510474  0.000000       0.000000 
1 1 1 3  10 1  o 196.7008 1.920679  388.1093       7.507718  395.8062       10.11975  378.6868       11.19679  198.8840 2.544134  194.5176 2.878092  4.366333       3.841358 
1 1 1 3  10 2  o 256.0932 2.981757  660.4987       15.10065  681.5262       20.09836  633.2417       22.88261  260.8400 3.852623  251.3463 4.552009  9.493698       5.963513 
1 1 1 3  10 3  f 300.1415 2.710336  902.2350       16.26953  899.8573       22.94769  904.6381       23.06997  299.7445 3.827875  300.5385 3.838107  -0.7939758     5.420673 
1 1 1 3  10 4  f 94.33403 0.9135991 88.98397       1.723416  88.07893       2.412454  89.92724       2.462886  93.84432 1.285349  94.82373 1.298665  -0.9794083     1.827198 
1 1 1 3  10 5  o 464.2456 4.528121  2160.381       41.59636  2164.057       63.65439  2157.641       54.95253  464.5029 6.851884  463.9883 5.921759  0.5146484      9.056243 
1 1 1 3  10 6  o 429.2354 4.187238  1847.588       35.62517  1857.183       47.39063  1835.119       54.02123  430.5767 5.503158  427.8940 6.312455  2.682617       8.374475 
1 1 1 3  10 7  o 224.0129 2.047534  502.0292       9.173467  502.5617       12.98596  501.4988       12.96056  224.1314 2.896952  223.8943 2.894347  0.2370758      4.095068 
1 1 1 3  10 8  o 236.4011 2.336659  558.6663       10.91829  563.6009       16.80961  555.0653       14.35977  237.2883 3.542022  235.5140 3.048603  1.774246       4.673318 
1 1 1 3  10 9  o 257.6613 2.542279  665.8383       12.99470  672.8621       17.35874  656.8843       19.59910  259.2340 3.348084  256.0887 3.826625  3.145325       5.084558 
1 1 1 3  10 10 o 161.1865 1.662532  259.9474       5.301569  260.8294       8.122991  259.2928       6.997394  161.4133 2.516208  160.9597 2.173649  0.4536896      3.325064 
1 1 1 3  10 11 o 23.37092 2.509195  5.454384       1.170145  5.943895       1.721004  5.033532       1.595753  24.34195 3.535058  22.39989 3.561966  1.942064       5.018390 
1 1 1 3  10 12 o 87.94568 1.211453  77.62901       2.118059  79.52905       2.863517  75.33366       3.147334  89.14217 1.606152  86.74918 1.814042  2.392998       2.422906 
1 1 1 3  10 13 o 85.82957 1.269698  74.03810       2.168546  76.99281       2.959149  70.61065       3.187095  87.69284 1.687224  83.96629 1.897842  3.726547       2.539396 
1 1 1 3  10 14 o 115.5358 1.415304  132.9147       3.219838  138.4381       5.059831  129.1560       4.174029  117.5219 2.152719  113.5497 1.837974  3.972160       2.830609 
1 1 1 3  10 15 o 65.24649 1.427617  42.67473       1.862745  42.21510       2.611354  43.15087       2.657902  64.88943 2.012156  65.60354 2.025730  -0.7141037     2.855233 
1 1 1 3  10 16 o 33.74628 3.115157  11.67020       1.965255  11.61306       3.447486  11.69770       2.391965  33.54515 5.138576  33.94740 3.523046  -0.4022522     6.230314 
1 1 1 3  10 17 o 43.18774 2.256935  18.59295       1.926152  21.91079       3.020782  16.31978       2.500392  46.34551 3.258980  40.02997 3.123150  6.315540       4.513869 
1 1 1 3  10 18 o 16.53667 4.227052  2.598934       1.792058  2.802752       2.668061  2.431403       2.418922  17.01121 6.125003  16.06213 5.827197  0.9490795      8.454104 
1 1 1 3  10 19 o 26.15486 3.870838  8.664671       1.895622  10.46676       2.331921  5.153859       3.254840  31.53235 3.697664  20.77737 6.801531  10.75499       7.741676 
1 1 1 3  10 20 o 31.01167 4.584840  12.03910       2.514104  11.64348       4.788194  12.18969       2.954074  28.83468 8.017277  33.18865 4.450428  -4.353968      9.169680 
1 1 1 3  10 21 o 14.39660 4.136644  2.511315       2.034727  0.4116985E-01  3.340838  3.967881       2.565425  12.28845 5.696506  16.50476 5.999759  -4.216311      8.273288 
1 1 1 3  11 0  o 234.0931 2.995954  547.9405       13.99306  530.2181       19.13548  568.3098       20.51481  230.0376 4.162251  238.1487 4.310295  0.000000       0.000000 
1 1 1 3  11 1  o 233.5178 2.282967  544.9509       10.52513  539.7490       13.78963  552.2108       16.29060  232.2069 2.969256  234.8287 3.468612  -2.621811      4.565934 
1 1 1 3  11 2  o 58.97021 0.8581526 32.96490       0.9780506 42.06647       1.666951  28.18678       1.207794  64.85290 1.285178  53.08752 1.137550  11.76538       1.716305 
1 1 1 3  11 3  o 113.7074 1.153160  128.2666       2.565935  134.3202       4.116903  124.4212       3.281212  115.8809 1.776352  111.5339 1.470949  4.347000       2.306321 
1 1 1 3  11 4  o 243.7807 2.206994  594.6869       10.76044  595.3414       15.23113  594.0348       15.20402  243.9146 3.122226  243.6469 3.120095  0.2677002      4.413988 
1 1 1 3  11 5  o 122.1992 1.155909  149.3328       2.824756  150.5755       4.028267  148.1304       3.962170  122.6992 1.641521  121.6991 1.627855  1.000122       2.311819 
1 1 1 3  11 6  o 156.5269 1.572384  245.1143       4.876080  245.3777       6.469182  244.7677       7.419781  156.6272 2.065152  156.4267 2.371649  0.2005768      3.144769 
1 1 1 3  11 7  o 170.4042 1.588675  290.4344       5.414073  292.3319       7.703065  288.5818       7.611075  170.9541 2.252963  169.8543 2.240472  1.099808       3.177351 
1 1 1 3  11 8  o 333.1454 3.020121  1110.462       20.10932  1135.944       29.08731  1087.132       27.83195  336.7982 4.318211  329.4927 4.223455  7.305542       6.040241 
1 1 1 3  11 9  o 213.4582 2.125250  456.7504       8.998190  461.0150       12.01014  451.2935       13.58575  214.6111 2.798118  212.3054 3.199577  2.305695       4.250501 
1 1 1 3  11 10 o 243.0987 2.729486  593.8987       12.56066  588.3842       21.52738  596.7451       15.46628  242.1348 4.445330  244.0626 3.168506  -1.927811      5.458973 
1 1 1 3  11 11 o 156.4512 1.632814  243.4545       5.018335  253.6340       7.948037  236.7060       6.471404  159.1349 2.497263  153.7675 2.104282  5.367447       3.265628 
1 1 1 3  11 12 o 12.07057 3.357557  0.8338842      1.190453  1.080981       1.580084  0.5094894      1.810437  12.30709 4.665021  11.83404 4.830147  0.4730444      6.715113 
1 1 1 3  11 13 o 207.8022 2.548532  433.5497       10.34232  430.5124       13.24543  438.2938       16.55426  207.0022 3.199345  208.6022 3.967902  -1.600006      5.097063 
1 1 1 3  11 14 o 135.7441 1.526204  185.3686       4.126877  193.5681       5.670553  176.1352       6.017454  138.9652 2.040278  132.5229 2.270345  6.442352       3.052409 
1 1 1 3  11 15 o 28.85304 2.755133  8.259770       1.571630  7.467191       2.042511  9.410111       2.460688  27.19710 3.755015  30.50899 4.032727  -3.311882      5.510265 
1 1 1 3  11 16 o 33.98752 2.871144  11.51074       1.872010  10.85906       2.310623  12.75560       3.193535  32.70260 3.532782  35.27244 4.526955  -2.569839      5.742288 
1 1 1 3  11 17 o 30.45262 2.692022  9.494200       1.637641  9.079975       2.250349  9.960530       2.387697  29.75322 3.781689  31.15203 3.832331  -1.398806      5.384044 
1 1 1 3  11 18 o 49.79938 2.102963  25.00798       2.053303  26.81596       3.288241  23.85242       2.628820  51.17316 3.212857  48.42560 2.714288  2.747562       4.205925 
1 1 1 3  11 19 o 63.42835 2.375565  42.84677       2.505250  43.54937       2.861183  40.53813       5.186448  65.36142 2.188740  61.49529 4.216948  3.866131       4.751129 
1 1 1 3  11 20 o 13.98318 4.377802  -0.1761769     2.440343  -2.037041      3.166564  2.545424       3.829510  11.43460 5.371542  16.53177 6.914270  -5.097178      8.755604 
1 1 1 3  11 21 o 13.43410 4.050690  1.729164       2.010222  -0.3260635     3.362562  2.872206       2.507677  12.09548 5.648487  14.77272 5.807492  -2.677234      8.101380 
1 1 1 3  12 0  o 157.8813 2.488209  251.2053       7.461018  245.2076       12.61949  254.4285       9.251071  156.3686 4.041153  159.3940 2.904103  0.000000       0.000000 
1 1 1 3  12 1  o 192.2599 1.742012  369.3857       6.691665  380.0082       9.729911  359.8521       9.217733  194.8778 2.496414  189.6421 2.430297  5.235626       3.484024 
1 1 1 3  12 2  o 81.85277 0.9521260 67.48806       1.490571  68.68995       1.862886  65.34927       2.485061  82.87488 1.123915  80.83066 1.537202  2.044220       1.904252 
1 1 1 3  12 3  o 232.2772 2.105240  539.2424       9.771626  525.4375       13.48518  554.5049       14.17926  229.1525 2.942405  235.4020 3.011711  -6.249557      4.210481 
1 1 1 3  12 4  o 390.2386 4.069343  1525.159       31.74597  1554.171       45.73170  1498.176       44.10372  393.8110 5.806300  386.6661 5.703076  7.144958       8.138685 
1 1 1 3  12 5  o 127.0152 1.295135  161.3978       3.255606  161.6220       4.305582  161.0985       4.974838  127.1200 1.693510  126.9104 1.959980  0.2096329      2.590270 
1 1 1 3  12 6  o 328.5425 3.639176  1081.355       22.57629  1079.364       38.97037  1082.361       27.69754  328.2415 5.936235  328.8436 4.211355  -0.6021423     7.278351 
1 1 1 3  12 7  o 366.0021 3.312882  1341.441       24.25043  1341.116       34.29581  1341.767       34.29478  365.9576 4.685762  366.0465 4.684483  -0.8889771E-01 6.625764 
1 1 1 3  12 8  o 100.8433 1.086731  101.7223       2.191584  100.8035       3.111370  102.6269       3.087503  100.3912 1.549623  101.2955 1.524009  -0.9042358     2.173461 
1 1 1 3  12 9  o 149.1072 1.858108  223.3532       5.461208  227.5799       7.178774  217.5466       8.414129  150.8003 2.380226  147.4141 2.853908  3.386124       3.716217 
1 1 1 3  12 10 o 115.0715 1.967846  0.000000       0.000000  ?              ?         132.5122       4.528860  ?        ?         115.0715 1.967846  ?              ?        
1 1 1 3  12 11 o 102.6169 1.222300  105.5061       2.486266  104.4354       3.766282  106.3330       3.309970  102.1496 1.843513  103.0842 1.605469  -0.9346008     2.444600 
1 1 1 3  12 12 o 51.20882 1.267867  26.25140       1.297062  27.96261       1.851202  24.60121       1.817895  52.84928 1.751398  49.56835 1.833726  3.280933       2.535733 
1 1 1 3  12 13 o 145.1368 1.699009  210.9944       4.924388  215.8671       7.195594  206.7018       6.753669  146.7022 2.452450  143.5715 2.352023  3.130722       3.398017 
1 1 1 3  12 14 o 101.7697 1.270832  103.7451       2.586113  104.9942       3.702554  102.5553       3.613698  102.3664 1.808482  101.1729 1.785902  1.193459       2.541663 
1 1 1 3  12 15 o 48.05798 1.684180  23.21698       1.617244  24.15510       2.273976  22.25684       2.300511  49.04668 2.318175  47.06928 2.443750  1.977398       3.368360 
1 1 1 3  12 16 o 26.04048 3.810423  7.526023       1.823247  8.228082       2.218774  6.066238       3.199419  28.42856 3.902367  23.65240 6.545901  4.776169       7.620846 
1 1 1 3  12 17 o 27.19047 3.319430  7.992594       1.716367  8.897309       2.272129  6.790237       2.619353  29.42647 3.860690  24.95447 5.400884  4.472000       6.638861 
1 1 1 3  12 18 f 29.98654 3.054107  9.368688       1.825067  10.54400       2.677093  8.348126       2.494627  31.76762 4.213557  28.20546 4.422241  3.562160       6.108214 
1 1 1 3  12 19 o 26.68643 4.479987  8.640555       2.387451  6.683884       3.382612  10.58284       3.370155  23.23717 6.830674  30.13569 5.798535  -6.898525      8.959973 
1 1 1 3  12 20 o 14.09876 4.411866  0.1715061      2.502936  -1.683624      3.376888  2.433139       3.728555  12.00933 5.624031  16.18819 6.799157  -4.178864      8.823732 
1 1 1 3  12 21 o 18.09744 4.732302  4.761669       2.199826  5.784224       3.685086  4.195532       2.741982  18.99031 7.144345  17.20458 6.207822  1.785730       9.464603 
1 1 1 3  13 0  o 179.1761 2.302018  321.4953       8.243206  320.8613       11.63391  322.1345       11.68154  178.9988 3.252114  179.3535 3.258972  0.000000       0.000000 
1 1 1 3  13 1  o 312.3562 3.438846  985.7982       20.52653  948.7716       34.22379  1006.601       25.65272  307.6469 5.562187  317.0656 4.045333  -9.418701      6.877692 
1 1 1 3  13 2  o 123.2008 1.611714  151.8234       3.971022  150.3543       5.576475  153.3348       5.656119  122.5963 2.274324  123.8053 2.284280  -1.208977      3.223428 
1 1 1 3  13 3  o 493.7305 4.817674  2445.390       47.11330  2447.785       62.46167  2442.229       71.75800  494.1138 6.320576  493.3471 7.272567  0.7666626      9.635347 
1 1 1 3  13 4  o 119.0168 1.123968  141.5852       2.674163  139.0173       3.713707  144.3506       3.853861  117.8968 1.574982  120.1367 1.603948  -2.239906      2.247936 
1 1 1 3  13 5  o 342.8027 3.579742  1176.691       24.54138  1185.124       34.94337  1168.484       34.47488  344.0130 5.078786  341.5924 5.046202  2.420532       7.159485 
1 1 1 3  13 6  o 259.9736 2.550915  674.8975       13.09108  684.9930       20.27993  667.6857       17.14066  261.6235 3.875786  258.3236 3.317671  3.299866       5.101829 
1 1 1 3  13 7  o 356.3258 3.488916  1270.589       24.57414  1262.547       32.32829  1281.596       37.82063  355.0412 4.552752  357.6104 5.287966  -2.569214      6.977832 
1 1 1 3  13 8  o 275.4640 2.509518  759.4083       13.82051  772.9720       19.87565  746.7107       19.23061  277.8415 3.576796  273.0865 3.520973  4.755005       5.019036 
1 1 1 3  13 9  o 234.0893 2.322743  549.0378       10.76542  549.7335       14.25608  548.1146       16.42180  234.2906 3.042393  233.8880 3.510611  0.4025574      4.645486 
1 1 1 3  13 10 o 56.58551 1.177451  32.05256       1.325613  31.89660       1.975572  32.18029       1.787852  56.45850 1.749579  56.71253 1.576241  -0.2540321     2.354902 
1 1 1 3  13 11 o 117.0939 1.240125  137.2329       2.904101  137.1114       4.124956  137.3523       4.089315  117.0421 1.762168  117.1458 1.745395  -0.1037674     2.480250 
1 1 1 3  13 12 o 96.02394 1.151897  92.30650       2.212068  92.73505       3.116259  91.87125       3.140556  96.24922 1.618849  95.79866 1.639144  0.4505615      2.303794 
1 1 1 3  13 13 o 92.93224 1.274141  86.46821       2.347209  86.21752       3.116773  86.79667       3.567632  92.78677 1.679535  93.07772 1.916481  -0.2909546     2.548281 
1 1 1 3  13 14 o 77.23929 1.234699  59.77774       1.906930  60.83933       2.686634  58.69992       2.707095  77.93227 1.723698  76.54631 1.768273  1.385956       2.469398 
1 1 1 3  13 15 o 102.9865 1.318506  106.2437       2.710510  104.6406       3.707232  108.0850       3.973039  102.1602 1.814421  103.8127 1.913561  -1.652527      2.637013 
1 1 1 3  13 16 o 108.4334 1.530265  118.0902       3.263889  119.1242       5.109563  117.3775       4.242182  108.7791 2.348596  108.0876 1.962381  0.6914825      3.060530 
1 1 1 3  13 17 o 29.69812 2.943244  9.476677       1.648358  11.21437       2.236305  7.409472       2.439140  33.12615 3.375439  26.27009 4.822567  6.856056       5.886487 
1 1 1 3  13 18 o 53.38672 2.754119  29.60003       2.472493  30.07669       5.137265  29.45633       2.820665  53.04189 4.842649  53.73155 2.624775  -0.6896591     5.508238 
1 1 1 3  13 19 o 44.32090 2.740359  21.03922       2.402492  17.76430       3.411129  24.26284       3.384305  40.64428 4.196321  47.99752 3.525500  -7.353241      5.480717 
1 1 1 3  13 20 o 27.08417 4.147420  9.143780       2.240083  6.958161       3.115236  11.48387       3.223445  22.88962 6.500252  31.27872 5.152777  -8.389097      8.294841 
1 1 1 3  13 21 o 20.36427 4.941220  6.848414       2.534780  5.319043       4.035215  7.845220       3.257734  17.97166 7.257241  22.75687 6.707838  -4.785202      9.882441 
1 1 1 3  14 0  o 451.4149 7.124041  2020.606       59.41933  1977.582       71.18633  2119.449       107.8973  443.9937 8.022440  458.8361 11.77490  0.000000       0.000000 
1 1 1 3  14 1  o 196.0158 1.779425  381.9656       6.942349  361.2511       9.284187  408.2384       10.45584  190.0280 2.442847  202.0037 2.588032  -11.97568      3.558850 
1 1 1 3  14 2  o 224.2282 1.928456  501.4841       8.561492  492.5116       11.28657  513.6434       13.13901  221.8802 2.543393  226.5762 2.899469  -4.696014      3.856912 
1 1 1 3  14 3  o 73.27840 1.505324  0.000000       0.000000  ?              ?         53.70460       2.206154  ?        ?         73.27840 1.505324  ?              ?        
1 1 1 3  14 4  o 275.2957 2.571719  761.2549       13.78456  746.0015       22.07946  770.9977       17.64601  273.0029 4.043814  277.5885 3.178448  -4.585541      5.143439 
1 1 1 3  14 5  o 158.2491 1.781024  253.8224       5.432276  237.5930       8.813388  263.7655       6.898482  154.1084 2.859477  162.3899 2.124049  -8.281540      3.562049 
1 1 1 3  14 6  o 281.0409 2.549692  790.3909       14.33061  785.7669       20.14388  795.1292       20.39148  280.2094 3.594435  281.8724 3.617148  -1.663025      5.099385 
1 1 1 3  14 7  o 122.7978 1.399369  150.0006       3.420557  159.1134       5.145276  142.7836       4.578903  126.1202 2.039830  119.4754 1.916253  6.644783       2.798738 
1 1 1 3  14 8  o 174.7997 1.634100  305.6957       5.711947  308.3822       8.161917  303.1170       7.996451  175.5515 2.324650  174.0478 2.297200  1.503769       3.268199 
1 1 1 3  14 9  o 178.2641 1.802199  317.9226       6.352705  316.6714       8.370073  319.6226       9.756641  177.8658 2.352919  178.6624 2.730469  -0.7966156     3.604398 
1 1 1 3  14 10 o 112.3061 1.263012  126.6665       2.818211  122.0265       4.190502  130.4981       3.808003  110.4160 1.897598  114.1962 1.667308  -3.780190      2.526023 
1 1 1 3  14 11 o 118.7023 1.241285  140.9915       2.946155  143.1176       4.223332  138.9761       4.111886  119.5730 1.766006  117.8316 1.744815  1.741386       2.482571 
1 1 1 3  14 12 o 75.64291 1.146472  57.34024       1.732599  59.36315       2.425590  55.23287       2.475709  77.00879 1.574879  74.27702 1.666538  2.731766       2.292944 
1 1 1 3  14 13 o 34.66952 2.081020  12.24966       1.415622  13.21746       1.877621  10.97495       2.154879  36.29645 2.586508  33.04259 3.260759  3.253853       4.162040 
1 1 1 3  14 14 o 33.47664 2.046362  11.25386       1.369418  10.79713       1.906234  11.74095       1.968568  32.77456 2.908101  34.17873 2.879815  -1.404171      4.092723 
1 1 1 3  14 15 o 51.65520 1.580715  26.66840       1.629012  29.27863       2.393971  24.41758       2.223053  53.99994 2.216642  49.31048 2.254139  4.689457       3.161431 
1 1 1 3  14 16 o 55.44258 1.589844  30.79332       1.757439  28.84653       2.373952  33.15401       2.614165  53.51972 2.217829  57.36544 2.278519  -3.845718      3.179688 
1 1 1 3  14 17 o 66.42551 1.547998  44.33979       2.038926  43.10097       2.695727  45.99591       3.116852  65.38089 2.061556  67.47012 2.309802  -2.089233      3.095997 
1 1 1 3  14 18 o 35.70461 2.559751  13.31082       1.827027  12.76488       2.564261  13.87373       2.603806  34.94033 3.669486  36.46890 3.569899  -1.528576      5.119503 
1 1 1 3  14 19 o 16.60017 4.625109  2.309533       2.426710  -0.2729244     3.741157  4.185352       3.188488  14.22029 6.367852  18.98005 6.709471  -4.759764      9.250218 
1 1 1 3  14 20 o 10.71301 3.493473  -0.8928019     1.745974  -1.437250      2.552216  -0.4138627     2.393754  10.41110 4.878033  11.01493 5.002219  -0.6038218     6.986945 
1 1 1 3  14 21 o 16.82252 4.784161  4.047143       2.290828  6.247088       4.190038  3.109168       2.735945  18.53855 7.432722  15.10650 6.025565  3.432050       9.568322 
1 1 1 3  15 0  o 65.29890 1.161229  43.63741       1.459575  46.63188       1.871571  38.98921       2.331791  68.24417 1.372468  62.35365 1.873538  0.000000       0.000000 
1 1 1 3  15 1  o 402.1309 3.922217  1616.050       31.11151  1595.850       40.64091  1644.646       48.35410  399.1629 5.090767  405.0988 5.968185  -5.935913      7.844434 
1 1 1 3  15 2  o 592.9127 6.923893  3535.382       80.43192  3536.942       127.2128  3534.343       103.8161  592.6810 10.73198  593.1444 8.751335  -0.4634399     13.84779 
1 1 1 3  15 3  o 274.1765 2.479708  752.0888       13.59486  760.3753       19.45869  744.1871       19.00153  275.6503 3.529598  272.7028 3.483927  2.947540       4.959416 
1 1 1 3  15 4  o 173.9815 2.590618  305.1203       7.925690  307.5921       9.244061  298.2610       15.39923  175.3510 2.635874  172.6120 4.460648  2.738968       5.181236 
1 1 1 3  15 5  o 185.1623 2.074295  344.1603       7.290504  339.3109       12.41227  346.7145       9.008142  184.1500 3.370151  186.1746 2.419273  -2.024612      4.148590 
1 1 1 3  15 6  o 131.1829 1.259607  172.1249       3.304717  171.2106       4.656278  173.0529       4.691067  130.8319 1.779489  131.5338 1.783217  -0.7019348     2.519215 
1 1 1 3  15 7  o 124.3851 1.335756  153.9575       3.261086  158.8890       5.168881  150.6964       4.203199  126.0277 2.050693  122.7425 1.712202  3.285164       2.671512 
1 1 1 3  15 8  o 490.0815 4.809299  2411.738       46.50746  2447.894       72.13627  2386.018       60.84007  492.9785 7.316372  487.1845 6.244049  5.793976       9.618599 
1 1 1 3  15 9  o 164.3828 1.677188  269.7195       5.437298  265.9190       7.096814  275.1212       8.460753  162.9983 2.176959  165.7673 2.551997  -2.768936      3.354377 
1 1 1 3  15 10 o 52.17378 1.104169  27.23512       1.152027  27.09398       1.614667  27.38146       1.644158  52.03632 1.551481  52.31125 1.571515  -0.2749329     2.208337 
1 1 1 3  15 11 o 80.03821 1.064384  64.07957       1.703417  62.61880       2.378115  65.61874       2.441112  79.10197 1.503196  80.97444 1.507335  -1.872475      2.128769 
1 1 1 3  15 12 o 113.9705 1.472908  129.9397       3.354618  125.1809       4.631732  135.1903       4.865164  111.7802 2.071804  116.1609 2.094150  -4.380684      2.945817 
1 1 1 3  15 13 o 65.52679 1.527483  43.00959       1.884860  42.95261       2.305007  43.12460       3.274542  65.48717 1.759892  65.56641 2.497119  -0.7924652E-01 3.054967 
1 1 1 3  15 14 o 143.5847 1.479226  206.6770       4.246743  209.2776       6.090372  204.2160       5.924661  144.4604 2.107972  142.7089 2.075786  1.751572       2.958451 
1 1 1 3  15 15 o 78.51599 1.329120  61.75094       2.084747  59.16191       2.865817  64.66097       3.038292  76.77374 1.866405  80.25826 1.892822  -3.484520      2.658240 
1 1 1 3  15 16 o 37.70553 2.220599  14.42404       1.645645  11.08386       2.245801  18.29720       2.418352  32.94706 3.408197  42.46401 2.847531  -9.516953      4.441198 
1 1 1 3  15 17 o 42.91841 1.924147  18.71838       1.651086  19.22281       2.331641  18.21104       2.338351  43.50875 2.679508  42.32807 2.762175  1.180679       3.848295 
1 1 1 3  15 18 o 36.18537 3.024185  14.60947       2.022774  16.24862       2.531306  11.71350       3.364590  39.61338 3.195014  32.75735 5.135626  6.856033       6.048369 
1 1 1 3  15 19 o 53.19576 2.734236  30.13440       2.907842  30.20460       4.060091  30.06048       4.166595  53.30812 3.808136  53.08338 3.924575  0.2247429      5.468472 
1 1 1 3  15 20 o 15.86177 4.058477  3.114212       1.671171  3.950424       2.452064  2.388893       2.283694  17.28452 5.903475  14.43901 5.570810  2.845505       8.116955 
1 1 1 3  15 21 o 15.66186 4.284222  3.542502       2.287469  -1.898004      4.548002  5.384846       2.646588  12.37291 5.985601  18.95081 6.131134  -6.577901      8.568444 
1 1 1 3  16 0  o 124.6863 1.631666  155.6499       4.065803  156.2179       5.756015  155.0844       5.743830  124.9136 2.305752  124.4589 2.309295  0.000000       0.000000 
1 1 1 3  16 1  o 83.94774 0.9343970 70.44263       1.568182  69.25171       2.180786  71.71785       2.256649  83.21346 1.310357  84.68202 1.332425  -1.468567      1.868794 
1 1 1 3  16 2  o 57.02821 0.7125235 32.71198       0.8016838 33.76563       1.060298  31.30570       1.224946  58.10683 0.9123697 55.94960 1.094687  2.157230       1.425047 
1 1 1 3  16 3  o 358.7403 4.183077  1288.862       29.39249  1287.029       37.89933  1291.628       46.55890  358.4871 5.286011  358.9934 6.484646  -0.5062866     8.366155 
1 1 1 3  16 4  f 192.8380 1.904850  369.3920       7.203657  384.9842       11.47191  359.2415       9.256075  196.1678 2.924004  189.5081 2.442132  6.659668       3.809699 
1 1 1 3  16 5  o 37.51141 1.380690  15.24044       0.9518030 10.31132       1.519799  18.42127       1.220876  32.10556 2.366878  42.91726 1.422360  -10.81170      2.761380 
1 1 1 3  16 6  o 306.7222 3.003543  941.1608       18.21286  936.0881       23.97382  948.0843       28.00789  305.7769 3.920149  307.6675 4.551650  -1.890564      6.007087 
1 1 1 3  16 7  o 242.7789 2.215897  589.3606       10.74912  605.8152       15.61984  574.5575       14.81517  245.9904 3.174888  239.5674 3.092067  6.422989       4.431793 
1 1 1 3  16 8  o 75.74540 1.068794  57.32468       1.590779  57.01891       2.062835  57.77332       2.498713  75.49913 1.366132  75.99167 1.644070  -0.4925385     2.137588 
1 1 1 3  16 9  o 231.7775 2.300199  537.7974       10.53809  542.4485       16.22044  534.4003       13.86210  232.6049 3.486694  230.9500 3.001104  1.654846       4.600398 
1 1 1 3  16 10 o 267.7215 2.450750  719.0009       13.12136  712.8459       18.41755  725.3450       18.69845  266.5609 3.454660  268.8821 3.477072  -2.321167      4.901500 
1 1 1 3  16 11 o 122.6113 1.257472  150.4955       3.083208  151.7335       4.402308  149.3036       4.319501  123.1053 1.788025  122.1172 1.768588  0.9880905      2.514943 
1 1 1 3  16 12 o 167.6212 1.616263  281.6902       5.418319  282.9048       7.688278  280.4916       7.637298  167.9796 2.288455  167.2627 2.283025  0.7169189      3.232527 
1 1 1 3  16 13 o 62.66665 1.368037  39.02942       1.674616  37.88891       2.134603  40.85475       2.700483  61.49952 1.735463  63.83378 2.115246  -2.334259      2.736073 
1 1 1 3  16 14 o 57.48012 1.396567  33.03544       1.602450  34.55651       2.356230  31.72648       2.185772  58.70533 2.006828  56.25491 1.942739  2.450424       2.793133 
1 1 1 3  16 15 o 38.58440 2.469484  14.38411       1.852391  12.14496       2.311056  18.40756       3.097912  34.61192 3.338526  42.55687 3.639731  -7.944950      4.938968 
1 1 1 3  16 16 o 41.40505 2.115771  17.60410       1.734100  19.46758       2.382568  15.50497       2.528728  43.81805 2.718707  38.99205 3.242620  4.826000       4.231543 
1 1 1 3  16 17 o 12.55056 3.641540  0.5998485      1.502464  1.451093       2.072737  -0.3426468     2.181005  13.75494 5.307193  11.34618 4.987680  2.408760       7.283080 
1 1 1 3  16 18 o 51.46762 2.204812  27.75236       2.167912  28.59823       2.721293  26.28302       3.586620  52.83624 2.575215  50.09900 3.579533  2.737236       4.409624 
1 1 1 3  16 19 o 27.02328 4.551808  8.908666       2.474410  12.04838       3.667149  6.284387       3.352648  31.79014 5.987261  22.25641 6.857737  9.533728       9.103617 
1 1 1 3  16 20 o 11.78414 3.414447  -0.2406568     1.535093  -3.266402      2.133866  3.004960       2.210037  8.055398 3.942876  15.51287 5.575618  -7.457476      6.828894 
1 1 1 3  17 0  o 68.89127 1.206014  47.93971       1.587616  48.93089       1.987381  46.19162       2.639284  69.90530 1.422794  67.87723 1.947701  0.000000       0.000000 
1 1 1 3  17 1  o 353.3050 3.443435  1250.394       24.09716  1253.933       31.96263  1245.733       36.67925  353.9159 4.515568  352.6940 5.199869  1.221893       6.886870 
1 1 1 3  17 2  o 122.1241 1.224886  149.3460       2.967631  150.6183       3.962520  147.7207       4.478399  122.7184 1.614477  121.5298 1.842511  1.188622       2.449772 
1 1 1 3  17 3  o 85.03830 1.089985  72.54913       1.837025  74.10577       2.453608  70.56349       2.771173  86.08029 1.425186  83.99630 1.649581  2.083992       2.179970 
1 1 1 3  17 4  o 211.9364 1.935880  449.2296       8.204164  442.3908       11.46877  456.3968       11.74090  210.2853 2.726955  213.5874 2.748499  -3.302124      3.871761 
1 1 1 3  17 5  o 116.4569 1.186652  134.4671       2.630883  139.4817       4.507081  131.8754       3.240190  118.0857 1.908394  114.8281 1.410887  3.257553       2.373304 
1 1 1 3  17 6  o 240.1344 2.684635  575.4031       12.10476  571.6273       14.74139  583.2191       21.20946  238.9831 3.084191  241.2857 4.395092  -2.302628      5.369270 
1 1 1 3  17 7  o 154.0104 1.571304  238.1603       4.817126  227.4977       7.069998  247.3994       6.581132  150.7763 2.344532  157.2445 2.092643  -6.468201      3.142608 
1 1 1 3  17 8  o 121.7255 1.308945  148.6438       3.165569  151.8246       4.265100  144.7426       4.723495  123.1838 1.731193  120.2672 1.963751  2.916649       2.617889 
1 1 1 3  17 9  o 154.7632 1.479056  239.6809       4.576672  235.9541       6.377534  243.6378       6.571610  153.5246 2.077040  156.0019 2.106260  -2.477310      2.958112 
1 1 1 3  17 10 o 171.4368 1.748430  294.5403       5.938102  293.9375       9.036175  294.9984       7.877956  171.2598 2.638148  171.6139 2.295256  -0.3540497     3.496860 
1 1 1 3  17 11 o 170.7702 1.625043  292.2370       5.550148  293.1299       7.865144  291.3513       7.833142  171.0299 2.299348  170.5106 2.296967  0.5192871      3.250086 
1 1 1 3  17 12 o 71.55706 1.143623  51.25255       1.636053  53.30754       2.336628  49.27620       2.291489  72.96457 1.601208  70.14955 1.633288  2.815018       2.287246 
1 1 1 3  17 13 o 69.09932 1.205516  47.79803       1.665434  49.48356       2.387756  46.20118       2.324093  70.28529 1.698617  67.91335 1.711073  2.371941       2.411031 
1 1 1 3  17 14 o 37.88222 1.887754  14.43245       1.429142  13.69496       2.009076  15.18788       2.033367  36.89827 2.722453  38.86617 2.615858  -1.967903      3.775509 
1 1 1 3  17 15 o 76.81262 1.785802  59.08255       2.733631  63.83302       4.082612  55.22185       3.680464  79.58510 2.564935  74.04015 2.485451  5.544945       3.571604 
1 1 1 3  17 16 o 62.38043 1.507545  39.25942       1.879153  40.00034       2.618738  38.47292       2.698085  63.00021 2.078357  61.76065 2.184308  1.239563       3.015090 
1 1 1 3  17 17 o 33.73244 2.502040  12.02827       1.636053  14.61825       2.247514  9.108882       2.386163  37.84356 2.969481  29.62132 4.027779  8.222242       5.004080 
1 1 1 3  17 18 o 13.70620 4.216119  -0.5907903     2.321871  -3.475267      3.285790  2.286087       3.281458  11.04792 5.284658  16.36448 6.570770  -5.316561      8.432238 
1 1 1 3  17 19 o 17.28493 4.663769  3.303353       2.344743  1.539912       3.498924  4.740802       3.159004  15.21190 6.495405  19.35797 6.694227  -4.146070      9.327538 
1 1 1 3  17 20 f 11.01987 3.482565  0.2677685      1.581379  0.7366961      2.229438  -0.2070688     2.243443  11.53519 5.056919  10.50456 4.789635  1.030623       6.965130 
1 1 1 3  18 0  o 84.29666 1.170439  71.04058       1.969746  73.54293       2.862293  68.78941       2.714835  85.70531 1.671263  82.88800 1.639082  0.000000       0.000000 
1 1 1 3  18 1  o 314.3767 2.839523  989.0018       17.85184  997.9495       25.46290  980.3522       25.03518  315.7739 4.031825  312.9795 3.999492  2.794434       5.679045 
1 1 1 3  18 2  o 233.9752 2.290716  548.0665       10.62316  545.2861       16.12005  550.2007       14.12391  233.4417 3.452693  234.5086 3.011383  -1.066910      4.581431 
1 1 1 3  18 3  o 150.6426 1.618596  226.1117       4.864987  214.5316       6.607046  239.8260       7.190141  146.4469 2.255783  154.8383 2.321822  -8.391495      3.237192 
1 1 1 3  18 4  o 186.6056 1.851436  347.5451       6.811366  353.4131       10.60395  343.4233       8.887275  187.9354 2.821169  185.2759 2.398390  2.659515       3.702873 
1 1 1 3  18 5  o 165.6075 1.778455  274.3759       5.890283  271.8781       8.286781  276.9266       8.374143  164.8459 2.513494  166.3692 2.516734  -1.523346      3.556909 
1 1 1 3  18 6  f 138.3568 1.324510  191.4483       3.664438  188.5780       5.123061  194.4553       5.243639  137.2955 1.865707  139.4181 1.880545  -2.122620      2.649021 
1 1 1 3  18 7  o 359.9212 3.523665  1303.812       25.20950  1330.730       34.02830  1271.066       37.53188  364.1373 4.672454  355.7052 5.275701  8.432068       7.047329 
1 1 1 3  18 8  o 261.1979 2.384970  683.3628       12.45283  696.7794       17.95424  670.9254       17.28665  263.6613 3.404794  258.7346 3.340616  4.926697       4.769941 
1 1 1 3  18 9  o 41.37198 1.205063  17.13982       0.9964037 16.74599       1.425661  17.51591       1.393157  40.90639 1.742590  41.83757 1.664959  -0.9311829     2.410126 
1 1 1 3  18 10 o 71.36789 1.109968  50.83833       1.576509  52.31233       2.363748  49.65731       2.115835  72.29465 1.634801  70.44112 1.501847  1.853531       2.219937 
1 1 1 3  18 11 o 92.27539 1.295925  85.37936       2.381752  83.98450       3.516750  86.56127       3.237201  91.57188 1.920213  92.97890 1.740825  -1.407021      2.591851 
1 1 1 3  18 12 o 184.3329 2.020572  341.0990       7.448641  344.2036       10.61051  338.0823       10.45906  185.1578 2.865261  183.5079 2.849757  1.649872       4.041143 
1 1 1 3  18 13 o 72.15852 1.214876  52.10535       1.752309  50.18901       2.431963  54.17448       2.527050  70.78021 1.717968  73.53682 1.718221  -2.756607      2.429753 
1 1 1 3  18 14 o 63.44832 1.377424  40.31083       1.745553  37.48832       2.418983  43.37732       2.521370  61.13192 1.978495  65.76472 1.916963  -4.632801      2.754848 
1 1 1 3  18 15 o 71.08993 1.474980  51.28582       2.072066  54.56310       2.782237  47.20421       3.104937  73.69917 1.887564  68.48069 2.267017  5.218475       2.949960 
1 1 1 3  18 16 o 31.02742 2.397453  9.749309       1.474861  9.189373       1.940668  10.51487       2.269189  30.01312 3.233033  32.04172 3.540992  -2.028599      4.794906 
1 1 1 3  18 17 o 30.94718 2.545638  9.773288       1.563756  8.549322       2.071046  11.39648       2.385012  28.72561 3.604877  33.16875 3.595269  -4.443136      5.091277 
1 1 1 3  18 18 o 54.43716 2.435180  31.12333       2.650102  31.09066       3.693353  31.15801       3.804748  54.44689 3.391703  54.42743 3.495249  0.1945877E-01  4.870361 
1 1 1 3  18 19 o 22.99704 5.371389  6.029840       2.700138  12.37453       5.184871  3.668819       3.162881  28.56053 8.474308  17.43356 6.602529  11.12696       10.74278 
1 1 1 3  18 20 o 13.91734 3.922686  2.148829       1.680235  3.211778       2.416686  1.154223       2.337705  15.50422 5.794924  12.33045 5.288546  3.173770       7.845372 
1 1 1 3  19 0  o 14.82545 2.577560  2.784161       0.6491171 1.827969       1.006607  3.464835       0.8492920 11.50340 4.558895  18.14750 2.406605  0.000000       0.000000 
1 1 1 3  19 1  o 221.0829 2.456184  488.3094       10.22045  491.5381       17.79500  486.7202       12.48507  221.6008 4.015103  220.5650 2.830247  1.035767       4.912367 
1 1 1 3  19 2  o 174.4669 1.717112  305.3784       5.963088  314.6584       8.121606  294.5244       8.783380  177.3548 2.289650  171.5792 2.559571  5.775589       3.434225 
1 1 1 3  19 3  o 197.3101 1.957571  385.8826       7.553148  406.5731       12.15879  372.8806       9.638481  201.5656 3.016087  193.0546 2.496310  8.511002       3.915143 
1 1 1 3  19 4  o 330.0529 3.219474  1093.482       21.10761  1069.632       31.56442  1112.774       28.38881  326.7572 4.829950  333.3487 4.258125  -6.591461      6.438948 
1 1 1 3  19 5  o 159.0092 1.473908  252.9636       4.687129  252.6685       6.655056  253.2540       6.602460  158.9169 2.093879  159.1016 2.074919  -0.1847076     2.947816 
1 1 1 3  19 6  o 177.7775 2.049328  308.1833       6.615058  336.0185       12.52719  297.4205       7.789665  183.1579 3.419780  172.3971 2.259221  10.76077       4.098656 
1 1 1 3  19 7  o 222.6011 2.208300  496.5384       9.733496  497.4684       12.89474  495.3066       14.83976  222.8713 2.892868  222.3309 3.337315  0.5404358      4.416600 
1 1 1 3  19 8  o 104.7949 1.425532  110.2949       2.925641  111.7771       3.785835  108.0975       4.609731  105.6828 1.791130  103.9069 2.218203  1.775963       2.851065 
1 1 1 3  19 9  o 22.15934 1.988659  4.983743       0.8702592 5.607503       1.195522  4.280675       1.269249  23.65778 2.526699  20.66091 3.071621  2.996872       3.977319 
1 1 1 3  19 10 o 52.74889 1.124634  27.84860       1.185611  27.93174       1.710628  27.77174       1.644728  52.82371 1.619186  52.67407 1.561231  0.1496391      2.249267 
1 1 1 3  19 11 o 49.66243 1.614323  24.97942       1.468988  25.37018       1.762646  24.09089       2.657976  50.33090 1.751058  48.99395 2.712555  1.336948       3.228647 
1 1 1 3  19 12 o 40.27731 1.522292  16.27490       1.225373  16.62160       1.712397  15.91106       1.754238  40.71959 2.102670  39.83503 2.201879  0.8845596      3.044585 
1 1 1 3  19 13 o 102.3294 1.221164  104.9111       2.499197  104.2942       3.528887  105.5318       3.539936  102.0274 1.729383  102.6315 1.724586  -0.6041107     2.442327 
1 1 1 3  19 14 o 71.82774 1.394780  51.79605       1.993801  51.92717       2.972344  51.68879       2.688321  71.89568 2.067122  71.75980 1.873138  0.1358795      2.789560 
1 1 1 3  19 15 o 76.39679 1.379478  58.88138       2.099989  60.63248       2.875826  56.88100       3.073707  77.64080 1.852007  75.15278 2.044972  2.488022       2.758957 
1 1 1 3  19 16 o 71.19375 1.413937  51.00796       2.006891  50.08722       2.721073  52.10622       2.971819  70.50987 1.929569  71.87762 2.067277  -1.367752      2.827874 
1 1 1 3  19 17 o 18.62300 3.848146  3.865778       1.503542  3.577917       1.953815  4.283797       2.354447  17.86246 5.172382  19.38353 5.699069  -1.521065      7.696292 
1 1 1 3  19 18 o 35.78201 3.760250  14.33067       2.689818  13.83002       3.743759  14.86489       3.867198  35.12874 5.328628  36.43527 5.306942  -1.306530      7.520499 
1 1 1 3  19 19 o 10.87860 3.520649  -1.183145      1.788598  0.5663660      2.508077  -2.993613      2.551397  12.40488 5.401350  9.352326 4.517223  3.052549       7.041298 
1 1 1 3  19 20 o 20.12366 4.226059  5.746348       1.827698  5.433846       2.691092  6.013915       2.490103  19.35511 6.174559  20.89221 5.771752  -1.537102      8.452119 
1 1 1 3  20 0  f 214.2262 2.756764  459.5656       11.80078  455.0802       16.51192  464.2485       16.87152  213.1588 3.876012  215.2936 3.921164  0.000000       0.000000 
1 1 1 3  20 1  o 19.50367 1.250831  3.952175       0.4693972 3.031159       0.7102749 4.666326       0.6254433 17.40742 2.040150  21.59993 1.447791  -4.192511      2.501661 
1 1 1 3  20 2  o 286.6359 3.183619  818.0413       17.06400  836.4677       30.20074  809.4000       20.68170  288.9160 5.226562  284.3559 3.636588  4.560120       6.367238 
1 1 1 3  20 3  o 287.8658 3.205581  825.5392       17.24668  842.6257       30.54009  817.5387       20.89795  289.9582 5.266293  285.7733 3.656386  4.184875       6.411161 
1 1 1 3  20 4  o 266.1884 2.414647  709.4585       12.85502  708.8667       18.17750  710.0504       18.18198  266.0772 3.415831  266.2995 3.413823  -0.2222900     4.829295 
1 1 1 3  20 5  o 85.08183 0.9015193 72.42821       1.533478  71.29607       2.187968  73.52124       2.149866  84.42783 1.295762  85.73582 1.253774  -1.307983      1.803039 
1 1 1 3  20 6  o 233.6044 2.130897  546.3839       9.953407  538.2166       13.89404  554.9942       14.26581  231.8138 2.996811  235.3951 3.030184  -3.581284      4.261795 
1 1 1 3  20 7  o 29.04447 1.620488  8.366222       0.9324132 7.911114       1.223704  8.996210       1.439744  28.11302 2.176400  29.97592 2.401502  -1.862902      3.240976 
1 1 1 3  20 8  o 76.76523 1.046447  58.95263       1.599115  58.87420       2.158983  59.04796       2.380137  76.71067 1.407225  76.81979 1.549169  -0.1091232     2.092894 
1 1 1 3  20 9  o 180.8546 1.830909  328.2876       6.567270  323.8802       9.915387  331.7322       8.765579  179.7452 2.758179  181.9641 2.408601  -2.218948      3.661819 
1 1 1 3  20 10 o 121.4859 1.243871  147.7393       3.021656  149.3706       4.325001  146.1838       4.223346  122.1399 1.770512  120.8319 1.747613  1.308006       2.487742 
1 1 1 3  20 11 o 140.9721 1.401247  199.0448       3.949611  195.9018       5.506229  202.3757       5.668490  139.8281 1.968928  142.1162 1.994316  -2.288040      2.802494 
1 1 1 3  20 12 o 35.27090 1.681344  12.52033       1.182360  13.32228       1.647477  11.66856       1.697880  36.44482 2.260235  34.09698 2.489781  2.347839       3.362689 
1 1 1 3  20 13 o 42.15747 1.639255  17.93515       1.372604  18.79158       1.863601  16.91969       2.029274  43.27465 2.153226  41.04029 2.472296  2.234356       3.278510 
1 1 1 3  20 14 o 75.35249 1.984771  56.54326       2.887292  60.31639       4.818441  54.42951       3.606469  77.20109 3.120708  73.50390 2.453251  3.697189       3.969541 
1 1 1 3  20 15 o 41.60059 1.963874  17.34853       1.595528  16.62879       2.028764  18.51544       2.583224  40.53937 2.502214  42.66180 3.027561  -2.122425      3.927748 
1 1 1 3  20 16 o 45.57302 1.775039  21.09402       1.614798  21.59608       2.232965  20.54362       2.337991  46.16535 2.418443  44.98069 2.598883  1.184662       3.550079 
1 1 1 3  20 17 o 54.94492 2.528484  31.45198       2.762522  30.67467       3.695343  32.43670       4.159269  54.28909 3.403394  55.60075 3.740299  -1.311657      5.056968 
1 1 1 3  20 18 o 39.79578 4.124191  17.94912       2.848097  19.00949       5.380470  17.53635       3.356982  39.20623 7.124739  40.38534 4.156189  -1.179108      8.248383 
1 1 1 3  20 19 o 11.13709 3.465484  0.6400575E-01  1.549278  1.191596       2.123770  -1.218618      2.265070  12.39029 5.163450  9.883882 4.623539  2.506412       6.930969 
1 1 1 3  20 20 o 20.65176 4.072348  6.174550       1.837444  4.317628       2.656655  7.877428       2.544077  17.02328 6.113626  24.28025 5.381417  -7.256975      8.144696 
1 1 1 3  21 0  o 5.670358 2.510363  0.2083012      0.5731940 0.2857528      0.7905040 0.1224324      0.8323513 5.805461 3.576403  5.535254 3.523781  0.000000       0.000000 
1 1 1 3  21 1  o 118.9038 1.448100  138.5943       3.293133  132.2140       4.054824  150.9570       5.644281  114.9697 1.763432  122.8379 2.297451  -7.868240      2.896200 
1 1 1 3  21 2  o 118.6830 1.116104  140.8901       2.649229  140.7095       3.753100  141.0695       3.740084  118.6071 1.582157  118.7589 1.574655  -0.1517792     2.232209 
1 1 1 3  21 3  o 162.8219 1.628262  265.2981       5.242407  265.0826       8.039268  265.4576       6.914891  162.7570 2.469715  162.8868 2.122606  -0.1298370     3.256524 
1 1 1 3  21 4  o 229.4862 2.089628  527.2224       9.590738  525.1180       13.53139  529.3469       13.59554  229.0261 2.954116  229.9463 2.956243  -0.9201660     4.179255 
1 1 1 3  21 5  o 110.4941 1.167709  122.1186       2.544661  122.3076       3.942215  121.9836       3.331717  110.5632 1.782789  110.4250 1.508588  0.1381607      2.335417 
1 1 1 3  21 6  o 285.0717 2.803877  817.0781       15.88478  796.1243       23.67229  834.2415       21.42446  281.6870 4.201880  288.4565 3.713637  -6.769592      5.607753 
1 1 1 3  21 7  o 93.30392 1.351984  85.77641       2.438275  92.32197       4.066466  82.10207       3.046716  96.02998 2.117290  90.57785 1.681822  5.452133       2.703968 
1 1 1 3  21 8  o 139.4396 1.351296  194.4458       3.765240  199.2152       5.462326  190.1281       5.197265  141.0650 1.936102  137.8141 1.885607  3.250885       2.702592 
1 1 1 3  21 9  o 52.50008 1.246097  27.38931       1.254267  28.31066       2.113810  26.88863       1.558228  53.16806 1.987857  51.83211 1.503149  1.335945       2.492194 
1 1 1 3  21 10 o 115.5707 1.340007  133.9085       3.051092  133.0509       4.734122  134.5178       3.990373  115.2375 2.054072  115.9040 1.721414  -0.6664505     2.680014 
1 1 1 3  21 11 o 55.81808 1.291589  31.10476       1.426679  30.52140       1.877592  31.90169       2.194538  55.20697 1.700502  56.42919 1.944506  -1.222218      2.583179 
1 1 1 3  21 12 o 39.52808 1.551973  15.67963       1.226135  16.25914       1.728967  15.09329       1.739110  40.26578 2.146944  38.79039 2.241676  1.475388       3.103946 
1 1 1 3  21 13 o 24.21228 2.714449  5.885522       1.304934  5.578583       1.726946  6.294024       1.992274  23.49373 3.675334  24.93083 3.995605  -1.437099      5.428898 
1 1 1 3  21 14 o 63.31934 1.681287  40.78281       2.097790  43.31242       2.793922  37.51373       3.176143  65.63560 2.128359  61.00309 2.603264  4.632507       3.362573 
1 1 1 3  21 15 o 41.69496 1.769712  17.55275       1.472620  17.12493       2.008223  18.05040       2.165904  41.15816 2.439641  42.23176 2.564307  -1.073601      3.539424 
1 1 1 3  21 16 o 74.66380 1.391231  56.22561       2.076355  55.51921       2.881863  56.98814       2.994174  74.18486 1.942353  75.14273 1.992325  -0.9578705     2.782461 
1 1 1 3  21 17 f 48.46879 2.279801  24.27779       2.198981  22.86399       2.937823  26.07910       3.316079  46.92926 3.130054  50.00832 3.315527  -3.079060      4.559601 
1 1 1 3  21 18 o 15.26486 4.357818  1.607519       2.086593  0.1498162      2.730212  3.654701       3.235491  12.67169 5.575340  17.85803 6.699096  -5.186346      8.715635 
1 1 1 3  21 19 o 17.29669 4.012433  3.953432       1.659214  4.868800       2.249782  2.861825       2.456832  19.31701 5.536330  15.27638 5.809261  4.040633       8.024865 
1 1 1 3  22 0  o 110.4854 1.801555  124.2497       3.842012  114.3043       6.157418  130.5905       4.916502  106.7707 2.888152  114.2001 2.154293  0.000000       0.000000 
1 1 1 3  22 1  o 242.6577 2.200403  589.3083       10.67631  581.5326       14.90191  597.5084       15.30324  241.0154 3.091486  244.2999 3.132061  -3.284576      4.400805 
1 1 1 3  22 2  o 36.70148 0.7577558 13.12148       0.5489176 16.03904       0.8616220 11.12845       0.7121382 40.04594 1.075792  33.35701 1.067449  6.688934       1.515512 
1 1 1 3  22 3  o 20.02914 1.066615  4.019313       0.4260975 4.110489       0.5853114 3.916514       0.6215014 20.27145 1.443684  19.78684 1.570492  0.4846039      2.133230 
1 1 1 3  22 4  o 68.77335 0.8092687 47.33032       1.111945  46.79031       1.604819  47.82895       1.542110  68.39549 1.173191  69.15121 1.115028  -0.7557220     1.618537 
1 1 1 3  22 5  o 118.0538 1.140261  139.4085       2.691432  140.4252       3.859858  138.4463       3.754834  118.4721 1.629016  117.6355 1.595961  0.8365936      2.280523 
1 1 1 3  22 6  o 66.75076 1.523875  44.58120       2.034397  44.58120       2.034397  ?              ?         66.75076 1.523875  ?        ?         ?              ?        
1 1 1 3  22 7  o 117.4663 1.459808  136.0514       3.309757  145.9295       5.535532  130.5550       4.129132  120.7198 2.292720  114.2127 1.807649  6.507042       2.919616 
1 1 1 3  22 8  o 67.83975 1.230543  46.07175       1.666538  42.44926       2.334759  49.83459       2.379560  65.11877 1.792693  70.56072 1.686179  -5.441948      2.461087 
1 1 1 3  22 9  o 70.41286 1.093729  49.56951       1.518572  49.97150       2.357859  49.28458       1.985098  70.65096 1.668668  70.17474 1.414396  0.4762192      2.187457 
1 1 1 3  22 10 o 35.10909 1.839409  12.40136       1.180984  12.44919       1.410750  12.28933       2.159019  35.24728 2.001219  34.97091 3.086878  0.2763672      3.678817 
1 1 1 3  22 11 o 139.6869 1.519244  195.8388       4.203567  194.3452       6.390889  196.9777       5.580633  139.1899 2.295744  140.1838 1.990470  -0.9938660     3.038489 
1 1 1 3  22 12 o 61.48615 1.221591  37.87750       1.502195  37.82418       2.117799  37.93148       2.131111  61.44289 1.723388  61.52942 1.731782  -0.8652496E-01 2.443182 
1 1 1 3  22 13 o 32.56165 1.989828  10.65833       1.290896  10.34722       1.740545  11.03866       1.924488  32.04425 2.715846  33.07904 2.908924  -1.034790      3.979656 
1 1 1 3  22 14 o 69.66085 1.310407  48.79438       1.825160  49.90508       2.573542  47.67042       2.588858  70.46391 1.826142  68.85779 1.879858  1.606125       2.620813 
1 1 1 3  22 15 o 11.49778 3.326391  -0.1009264     1.345557  -1.854411      1.876525  1.754748       1.930431  8.845838 4.151459  14.14972 5.198546  -5.303886      6.652781 
1 1 1 3  22 16 o 25.64334 2.915456  7.176371       1.411763  8.892512       1.953943  5.301996       2.042037  29.35518 3.328105  21.93151 4.787823  7.423674       5.830912 
1 1 1 3  22 17 o 45.36090 2.801109  22.26673       2.492094  19.50105       3.739459  24.47647       3.342553  42.45517 4.404008  48.26662 3.462592  -5.811451      5.602217 
1 1 1 3  22 18 o 16.31406 4.508564  2.899069       2.137273  2.535871       3.029192  3.259103       3.015971  15.80263 6.326445  16.82549 6.425317  -1.022858      9.017128 
1 1 1 3  22 19 o 11.88302 3.684907  0.6030592      1.715803  -0.7015280     2.331776  2.143520       2.533819  10.15325 4.726812  13.61280 5.654325  -3.459553      7.369813 
1 1 1 3  23 0  o 244.5187 3.139370  598.8975       15.33335  611.4194       22.12156  587.3182       21.27263  246.9739 4.481816  242.0634 4.397260  0.000000       0.000000 
1 1 1 3  23 1  o 76.19853 0.9552659 59.05071       1.398146  54.41370       2.276188  61.86034       1.771795  73.75293 1.543117  78.64413 1.126464  -4.891197      1.910532 
1 1 1 3  23 2  o 277.9614 2.519156  774.0991       14.00327  767.6450       19.64307  780.7686       19.96817  276.7857 3.548427  279.1371 3.576767  -2.351440      5.038313 
1 1 1 3  23 3  o 132.1393 1.180560  174.9851       3.111741  179.3097       4.280196  170.1369       4.531915  133.8766 1.598560  130.4021 1.737670  3.474564       2.361121 
1 1 1 3  23 4  o 251.0764 2.284496  631.6151       11.47162  630.1542       16.19757  633.0854       16.24921  250.7853 3.229369  251.3675 3.232162  -0.5821686     4.568993 
1 1 1 3  23 5  o 58.55712 0.8432891 34.33843       0.9859811 35.06800       1.364597  33.54147       1.426219  59.20927 1.152351  57.90498 1.231517  1.304295       1.686578 
1 1 1 3  23 6  o 79.72905 1.208189  60.59113       1.724739  70.41636       3.389220  57.15750       2.003573  83.87199 2.020472  75.58611 1.325358  8.285881       2.416378 
1 1 1 3  23 7  o 84.53476 0.9321036 71.51827       1.575410  70.61125       2.247340  72.39468       2.209084  84.00694 1.337592  85.06258 1.298505  -1.055634      1.864207 
1 1 1 3  23 8  o 155.7351 1.604414  243.8068       4.973628  233.6322       7.308244  252.5847       6.788070  152.6814 2.393300  158.7889 2.137450  -6.107574      3.208828 
1 1 1 3  23 9  o 129.2831 1.614883  164.7481       3.834074  174.5516       7.072467  160.6678       4.562713  131.9041 2.680912  126.6621 1.801136  5.242043       3.229765 
1 1 1 3  23 10 o 136.2496 1.642588  187.2165       4.287467  190.0133       5.365788  182.2777       7.130551  137.7182 1.948104  134.7810 2.645236  2.937180       3.285176 
1 1 1 3  23 11 o 72.28572 1.151732  52.31196       1.664668  53.92136       2.379389  50.76897       2.329787  73.37479 1.621394  71.19665 1.636163  2.178146       2.303465 
1 1 1 3  23 12 o 32.97952 1.936194  11.01538       1.267978  11.85993       1.739484  10.05784       1.852202  34.35163 2.531881  31.60740 2.930013  2.744225       3.872389 
1 1 1 3  23 13 o 66.27067 1.540891  44.27385       1.956377  43.82491       3.266408  44.52500       2.443042  65.95201 2.476352  66.58932 1.834410  -0.6373138     3.081782 
1 1 1 3  23 14 o 25.94599 2.871737  7.136482       1.429530  7.861838       1.929672  6.254200       2.128197  27.71885 3.480793  24.17312 4.568541  3.545734       5.743473 
1 1 1 3  23 15 o 37.66401 1.934535  14.39070       1.446900  14.18891       1.928739  14.65043       2.188178  37.39653 2.578768  37.93150 2.884381  -0.5349693     3.869069 
1 1 1 3  23 16 o 39.07678 1.935010  15.73177       1.501440  16.33109       2.031389  15.01014       2.229064  39.96841 2.541244  38.18516 2.918757  1.783245       3.870021 
1 1 1 3  23 17 o 12.36975 4.106491  -2.959683      2.600697  -0.6782807     3.807625  -4.954743      3.560666  13.98821 6.336235  10.75130 5.225436  3.236909       8.212981 
1 1 1 3  23 18 o 15.10282 4.260518  1.476613       1.920705  -0.1254625     2.343614  4.753853       3.351959  11.32470 5.056406  18.88093 6.858630  -7.556234      8.521035 
1 1 1 3  23 19 o 11.81982 3.652133  0.1950224      1.703318  2.170011       2.542444  -1.413301      2.294329  13.99675 5.720236  9.642888 4.542158  4.353858       7.304266 
1 1 1 3  24 0  o 50.49594 0.9483430 25.54072       0.9556569 26.83731       1.368576  24.30687       1.335054  51.74997 1.324218  49.24191 1.357890  0.000000       0.000000 
1 1 1 3  24 1  o 130.4965 1.213564  170.3320       3.166601  172.6529       4.536942  168.1274       4.421778  131.3625 1.726878  129.6304 1.705533  1.732193       2.427129 
1 1 1 3  24 2  o 197.7126 1.944728  392.4424       7.644245  381.6057       11.36252  401.4025       10.33200  195.1965 2.910534  200.2287 2.580050  -5.032242      3.889455 
1 1 1 3  24 3  o 180.4432 1.918113  325.8790       6.918762  331.6380       9.974277  320.5381       9.605362  181.9762 2.740545  178.9102 2.684409  3.065964       3.836227 
1 1 1 3  24 4  o 114.4282 1.111219  130.9856       2.542169  132.0288       3.650886  130.0037       3.541930  114.8697 1.589143  113.9868 1.553658  0.8828735      2.222437 
1 1 1 3  24 5  o 67.80251 0.9678301 45.39025       1.260877  43.90435       1.565816  48.13083       2.126511  66.24886 1.181769  69.35614 1.533037  -3.107277      1.935660 
1 1 1 3  24 6  o 62.05926 0.9557810 38.54943       1.168200  38.45039       1.816581  38.61928       1.525460  61.98825 1.465262  62.13026 1.227631  -0.1420021     1.911562 
1 1 1 3  24 7  o 63.95693 1.074173  40.87177       1.364376  41.49250       2.062124  40.38848       1.819592  64.38519 1.601397  63.52867 1.432104  0.8565254      2.148346 
1 1 1 3  24 8  o 35.88411 0.9951416 12.86020       0.7109760 13.16099       1.062290  12.61613       0.9568931 36.26219 1.464735  35.50602 1.347508  0.7561722      1.990283 
1 1 1 3  24 9  o 116.5285 1.220173  135.8927       2.842019  138.8549       4.105258  133.1664       3.938378  117.7452 1.743280  115.3118 1.707708  2.433456       2.440347 
1 1 1 3  24 10 o 53.82015 1.224929  29.02177       1.310413  28.97047       1.964183  29.06291       1.759133  53.77205 1.826398  53.86825 1.632811  -0.9619522E-01 2.449857 
1 1 1 3  24 11 o 134.5197 1.491557  181.1403       3.967181  179.3329       5.218549  183.6150       6.106359  133.7535 1.950808  135.2858 2.256837  -1.532242      2.983114 
1 1 1 3  24 12 o 79.59528 1.270171  63.87744       2.007649  67.19091       2.727594  59.95986       2.965835  81.87536 1.665699  77.31520 1.918015  4.560158       2.540342 
1 1 1 3  24 13 o 37.96140 2.226456  14.56209       1.631989  14.49760       2.054549  14.67235       2.686460  37.90643 2.710028  38.01636 3.533295  -0.1099281     4.452912 
1 1 1 3  24 14 o 59.30284 1.424168  35.31600       1.686262  32.80410       2.314843  38.15595       2.461365  57.06020 2.028422  61.54548 1.999631  -4.485279      2.848336 
1 1 1 3  24 15 o 17.27762 3.523453  3.258022       1.300402  3.794362       1.768112  2.626061       1.919264  18.65130 4.730804  15.90394 5.222870  2.747361       7.046906 
1 1 1 3  24 16 o 27.34258 3.802214  8.163180       1.945686  9.833281       3.259968  7.239070       2.424958  29.24205 5.779784  25.44312 4.941804  3.798931       7.604428 
1 1 1 3  24 17 o 40.12842 2.911191  17.38962       2.259717  12.32138       3.109519  23.06161       3.289517  33.51792 4.638591  46.73891 3.519035  -13.22099      5.822382 
1 1 1 3  24 18 o 18.34205 4.365431  4.639721       1.908251  5.022352       2.413774  4.002013       3.116146  19.48592 5.782140  17.19819 6.541775  2.287727       8.730863 
1 1 1 3  24 19 o 15.49858 3.910550  3.198674       1.638009  4.679180       2.281287  1.623114       2.353383  18.19658 5.667039  12.80058 5.390202  5.396001       7.821100 
1 1 1 3  25 0  o 75.35548 1.099990  56.86736       1.656180  57.33513       2.353447  56.40842       2.331097  75.66277 1.556690  75.04819 1.554553  0.000000       0.000000 
1 1 1 3  25 1  o 160.3818 1.472857  257.3768       4.723280  260.8044       6.768742  254.1238       6.594133  161.4213 2.096608  159.3423 2.069172  2.078964       2.945715 
1 1 1 3  25 2  o 190.7543 1.882238  364.1466       7.098753  366.4672       10.91059  362.4432       9.347903  191.2584 2.852318  190.2503 2.456738  1.008102       3.764476 
1 1 1 3  25 3  o 325.5691 3.055185  1062.784       19.21229  1056.696       24.18163  1073.205       31.63742  324.5023 3.725956  326.6358 4.842919  -2.133484      6.110369 
1 1 1 3  25 4  o 27.04964 1.090085  7.339359       0.5882373 7.706057       0.8177159 6.946079       0.8468344 27.75231 1.473239  26.34697 1.607081  1.405340       2.180171 
1 1 1 3  25 5  o 180.9160 1.669403  327.5527       6.036535  319.9372       8.356352  335.8641       8.729786  178.7217 2.337811  183.1102 2.383751  -4.388535      3.338807 
1 1 1 3  25 6  o 123.3282 1.191841  152.0783       2.937938  147.5227       4.068465  157.0425       4.247030  121.4010 1.675630  125.2554 1.695348  -3.854431      2.383682 
1 1 1 3  25 7  o 150.8121 1.640113  227.8149       4.944615  224.3815       6.867971  231.5096       7.124569  149.6365 2.294885  151.9878 2.343796  -2.351349      3.280226 
1 1 1 3  25 8  o 56.65271 1.545121  33.30529       1.685288  26.82031       2.600517  38.00093       2.212854  51.70885 2.514576  61.59657 1.796248  -9.887718      3.090242 
1 1 1 3  25 9  o 135.2589 1.530258  182.1631       4.114799  193.9513       6.238237  173.0842       5.474656  139.0956 2.242429  131.4222 2.082851  7.673370       3.060515 
1 1 1 3  25 10 f 84.99432 1.173968  72.55627       1.982040  70.52847       2.958563  74.20741       2.669697  83.90523 1.763039  86.08340 1.550646  -2.178177      2.347937 
1 1 1 3  25 11 o 66.39944 1.247175  44.29683       1.651929  42.23597       2.387234  46.19036       2.288268  64.90733 1.838956  67.89156 1.685237  -2.984238      2.494351 
1 1 1 3  25 12 o 37.51343 1.811528  14.16746       1.343799  14.06907       1.769734  14.30144       2.065114  37.38153 2.367124  37.64532 2.742856  -0.2637825     3.623056 
1 1 1 3  25 13 o 57.08841 1.532381  32.11818       1.697305  35.83321       2.821288  30.01092       2.124839  59.57291 2.367928  54.60390 1.945684  4.969009       3.064763 
1 1 1 3  25 14 o 41.76894 1.703246  17.63308       1.420817  17.47069       1.953760  17.81535       2.069948  41.57619 2.349614  41.96167 2.466475  -0.3854790     3.406491 
1 1 1 3  25 15 o 44.76456 1.665470  20.32471       1.490127  21.20116       2.152223  19.51772       2.065187  45.69035 2.355228  43.83878 2.355433  1.851566       3.330940 
1 1 1 3  25 16 o 27.39097 4.657301  8.951803       2.480215  8.205317       3.180264  10.11064       3.962433  26.22666 6.160976  28.55528 6.985998  -2.328625      9.314602 
1 1 1 3  25 17 o 17.02137 6.629537  0.000000       0.000000  ?              ?         3.200858       3.250145  ?        ?         17.02137 6.629537  ?              ?        
1 1 1 3  25 18 o 10.62764 3.437713  -0.4651320     1.644085  -0.9158339     2.316806  -0.7928777E-02 2.333456  10.16777 4.725085  11.08751 4.994503  -0.9197407     6.875427 
1 1 1 3  26 0  o 46.53614 0.9372808 21.73924       0.8697224 22.66828       1.220123  20.77959       1.240066  47.55427 1.284950  45.51801 1.364876  0.000000       0.000000 
1 1 1 3  26 1  o 48.97276 0.7141246 24.04815       0.6945952 23.46479       1.038771  24.51993       0.9341490 48.43346 1.072370  49.51205 0.9433551 -1.078598      1.428249 
1 1 1 3  26 2  o 181.0762 1.791124  328.0289       6.408587  325.9840       8.422029  330.8415       9.877110  180.4283 2.333899  181.7240 2.717613  -1.295654      3.582248 
1 1 1 3  26 3  o 189.1956 2.041792  360.8216       7.059232  363.9300       8.437853  353.5714       12.88670  190.6468 2.212954  187.7444 3.431981  2.902390       4.083584 
1 1 1 3  26 4  o 66.14650 0.9740867 43.77321       1.268961  43.74475       1.655938  43.81371       1.975126  66.12382 1.252149  66.16918 1.492482  -0.4536438E-01 1.948173 
1 1 1 3  26 5  o 75.07388 0.9163963 56.46926       1.370670  57.31963       1.866463  55.47383       2.019396  75.69022 1.232962  74.45753 1.356073  1.232681       1.832793 
1 1 1 3  26 6  o 41.71384 1.029750  17.71710       0.8434285 19.65184       1.133071  15.31296       1.263065  44.31607 1.278398  39.11160 1.614694  5.204468       2.059499 
1 1 1 3  26 7  o 124.8521 1.323776  155.8236       3.250182  157.7598       5.097728  154.4975       4.218885  125.4870 2.031177  124.2171 1.698190  1.269905       2.647552 
1 1 1 3  26 8  f 97.67902 1.158185  94.68330       2.188716  98.86537       3.618742  92.27095       2.748413  99.34916 1.821225  96.00887 1.431333  3.340294       2.316371 
1 1 1 3  26 9  o 106.2464 1.117953  113.0649       2.375218  112.1416       3.379730  113.9659       3.338775  105.8162 1.596982  106.6766 1.564905  -0.8604355     2.235907 
1 1 1 3  26 10 o 14.63969 3.203985  2.166829       1.033385  2.219705       1.459249  2.113635       1.463616  14.77785 4.518396  14.50153 4.543807  0.2763186      6.407970 
1 1 1 3  26 11 o 83.26549 1.175503  69.46577       1.957182  67.54996       2.744459  71.44838       2.791898  82.09660 1.671481  84.43439 1.653295  -2.337791      2.351007 
1 1 1 3  26 12 o 17.34599 4.263758  2.244844       1.493902  4.425476       3.469265  1.748457       1.655223  20.89719 7.021994  13.79480 4.838403  7.102397       8.527516 
1 1 1 3  26 13 o 68.33213 1.398102  47.01585       1.907748  47.17458       2.778277  46.87424       2.624235  68.42819 2.030067  68.23607 1.922909  0.1921234      2.796203 
1 1 1 3  26 14 o 30.86390 2.936657  9.446678       1.652366  8.842751       1.943055  11.02435       3.140520  29.37561 3.307260  32.35220 4.853642  -2.976591      5.873313 
1 1 1 3  26 15 o 49.91030 1.581781  25.39837       1.575065  26.53884       2.187159  24.16975       2.270113  51.11298 2.139533  48.70762 2.330347  2.405361       3.163561 
1 1 1 3  26 16 o 42.20000 4.477043  22.44471       2.917256  23.99940       3.358361  17.66506       5.888474  47.74816 3.516743  36.65184 8.234572  11.09632       8.954086 
1 1 1 3  26 17 o 16.98530 4.155813  2.716381       1.879664  0.3809339      2.420153  6.266922       2.984042  12.10731 5.288516  21.86329 6.412077  -9.755980      8.311626 
1 1 1 3  26 18 o 17.82390 4.090119  4.299761       1.692988  3.113275       2.246819  5.858301       2.575109  15.30662 5.609876  20.34118 5.953621  -5.034565      8.180239 
1 1 1 3  27 0  o 13.89903 2.469571  2.292449       0.5936859 2.682942       0.8300661 1.883488       0.8494675 15.63996 2.951147  12.15810 3.960538  0.000000       0.000000 
1 1 1 3  27 1  o 161.8503 1.610439  260.9590       5.124973  255.0341       6.629028  269.7615       8.080097  159.5991 2.076775  164.1014 2.461922  -4.502350      3.220878 
1 1 1 3  27 2  o 53.33808 0.8112820 28.71363       0.8282290 29.36198       1.037385  27.57387       1.375448  54.17910 0.9573664 52.49705 1.310024  1.682053       1.622564 
1 1 1 3  27 3  o 117.0457 1.367666  136.1477       2.985431  134.3949       3.607670  139.9560       5.317535  115.8839 1.556587  118.2075 2.249238  -2.323532      2.735331 
1 1 1 3  27 4  o 123.6108 1.466626  149.4546       3.358796  143.8836       4.014101  162.4628       6.133818  119.8919 1.674051  127.3298 2.408635  -7.437920      2.933252 
1 1 1 3  27 5  o 45.42498 0.9543082 20.62112       0.8565428 20.47037       1.125265  20.82880       1.320753  45.23032 1.243927  45.61964 1.447571  -0.3893204     1.908616 
1 1 1 3  27 6  o 19.95093 1.402444  4.013232       0.5556818 3.692526       0.8140669 4.293033       0.7603824 19.19731 2.120263  20.70456 1.836268  -1.507248      2.804888 
1 1 1 3  27 7  o 11.40076 2.254825  1.415458       0.5802181 0.4270924      0.9683374 1.969074       0.7247229 9.032430 3.590404  13.76909 2.728727  -4.736663      4.509651 
1 1 1 3  27 8  o 58.28334 0.9975863 33.98174       1.132719  34.11202       1.822627  33.89975       1.445840  58.36730 1.561343  58.19939 1.242144  0.1679115      1.995173 
1 1 1 3  27 9  o 82.76276 1.338758  68.65857       2.212365  68.89583       3.045824  68.39357       3.218854  82.91940 1.836617  82.60611 1.948315  0.3132858      2.677517 
1 1 1 3  27 10 o 46.49689 1.262570  22.24030       1.074949  20.23017       1.916320  23.16320       1.298478  44.89933 2.134018  48.09444 1.349925  -3.195110      2.525140 
1 1 1 3  27 11 o 50.61612 1.288257  25.63073       1.301692  27.77924       1.903681  23.74409       1.783894  52.60257 1.809495  48.62966 1.834163  3.972912       2.576514 
1 1 1 3  27 12 o 27.52571 2.698216  7.582342       1.403304  7.258824       1.707251  8.256198       2.463949  26.73123 3.193363  28.32020 4.350163  -1.588968      5.396432 
1 1 1 3  27 13 o 24.58393 2.675229  6.296809       1.271447  7.457687       1.832918  5.220140       1.765188  27.01096 3.392915  22.15690 4.137093  4.854059       5.350459 
1 1 1 3  27 14 o 49.64688 1.507639  24.94076       1.495421  24.04239       2.136477  25.80365       2.093856  48.75457 2.191053  50.53919 2.071517  -1.784615      3.015277 
1 1 1 3  27 15 o 14.01130 4.169413  0.8789680      2.005940  0.1860635      2.899689  1.514882       2.777884  13.30257 5.799886  14.72003 5.991440  -1.417464      8.338826 
1 1 1 3  27 16 o 21.92662 4.149723  4.707392       1.933923  9.953974       3.380113  2.154075       2.358009  28.90630 6.042750  14.94695 5.689110  13.95934       8.299446 
1 1 1 3  27 17 o 10.71500 3.402129  -0.2109126     1.533888  0.3757380      2.092031  -0.8929425     2.255694  11.24112 4.913502  10.18889 4.706955  1.052223       6.804258 
1 1 1 3  27 18 o 14.51076 3.886984  2.665157       1.541420  2.266407       2.048238  3.185917       2.340717  13.67111 5.275551  15.35042 5.709917  -1.679314      7.773969 
1 1 1 3  28 0  o 140.4465 1.844932  197.5747       5.176322  201.2140       7.446106  194.1711       7.200897  141.6965 2.629507  139.1966 2.588590  0.000000       0.000000 
1 1 1 3  28 1  o 55.78380 0.7796288 31.08227       0.8691193 32.45650       1.259494  29.83304       1.200843  56.95898 1.105615  54.60861 1.099500  2.350372       1.559258 
1 1 1 3  28 2  o 107.4404 1.027478  115.4692       2.207041  113.7368       3.071638  117.3182       3.173297  106.6084 1.440618  108.2724 1.465422  -1.664085      2.054955 
1 1 1 3  28 3  o 34.88773 0.8791876 11.99552       0.5840378 11.60185       0.7173088 12.76979       1.005965  34.05423 1.053186  35.72122 1.408078  -1.666992      1.758375 
1 1 1 3  28 4  o 33.59245 0.8505297 11.29161       0.5713380 11.25884       0.8145985 11.32335       0.8015475 33.54428 1.214214  33.64062 1.191339  -0.9634018E-01 1.701059 
1 1 1 3  28 5  o 49.43167 0.8160827 24.48101       0.8039169 24.05108       1.182499  24.85049       1.096218  49.02628 1.205985  49.83706 1.099802  -0.8107834     1.632165 
1 1 1 3  28 6  o 47.44796 1.447115  20.36034       1.247491  27.99838       2.459114  17.71358       1.447585  52.84029 2.326931  42.05563 1.721037  10.78467       2.894231 
1 1 1 3  28 7  f 102.8656 1.161860  104.7740       2.319777  110.7614       3.814013  101.2585       2.922499  105.1569 1.813487  100.5742 1.452906  4.582634       2.323720 
1 1 1 3  28 8  o 41.15862 1.439945  16.97169       1.183690  18.23660       1.696046  15.77049       1.652773  42.65527 1.988086  39.66197 2.083574  2.993301       2.879890 
1 1 1 3  28 9  o 107.8246 1.421722  115.4542       2.807467  119.3309       5.173508  113.8361       3.342417  109.0400 2.372297  106.6092 1.567603  2.430893       2.843444 
1 1 1 3  28 10 o 117.9934 1.217052  139.5306       2.870211  140.7154       4.142075  138.4362       3.980902  118.4704 1.748147  117.5163 1.693766  0.9540710      2.434104 
1 1 1 3  28 11 o 26.60111 2.588245  5.796111       0.9301964 9.284263       2.838373  5.376400       0.9845700 30.07699 4.718512  23.12523 2.128779  6.951763       5.176490 
1 1 1 3  28 12 o 80.00584 1.408319  64.46051       2.253004  65.50388       3.226784  63.46801       3.147166  80.63462 2.000867  79.37705 1.982416  1.257568       2.816637 
1 1 1 3  28 13 o 36.31046 1.877157  13.31110       1.359401  14.68382       2.004350  12.14179       1.849894  38.03879 2.634613  34.58212 2.674639  3.456669       3.754314 
1 1 1 3  28 14 o 20.40011 3.239163  4.586243       1.290278  4.975011       1.877194  4.238092       1.776430  21.23956 4.550779  19.56067 4.610761  1.678888       6.478326 
1 1 1 3  28 15 o 40.03382 2.584127  16.88783       2.060469  17.41123       3.073725  16.46069       2.776742  40.51274 3.793528  39.55489 3.509986  0.9578514      5.168254 
1 1 1 3  28 16 o 17.15736 4.261296  3.406564       1.935441  1.549308       2.890652  4.915727       2.605722  14.44582 6.022272  19.86890 6.030491  -5.423078      8.522593 
1 1 1 3  28 17 f 34.63232 2.653971  13.37480       1.802774  10.33161       2.460746  16.90043       2.648625  30.04013 4.095764  39.22452 3.376236  -9.184387      5.307943 
1 1 1 3  28 18 o 14.64052 3.772358  2.923468       1.496681  3.546144       1.833141  1.678476       2.592079  16.26391 5.082988  13.01713 5.575480  3.246785       7.544716 
1 1 1 3  29 0  o 36.11861 1.251538  13.20919       0.8578066 12.93880       1.440294  13.35782       1.067856  35.78522 2.026007  36.45200 1.469925  0.000000       0.000000 
1 1 1 3  29 1  o 172.1217 1.707185  296.9826       5.818191  296.6624       8.874380  297.2239       7.705254  172.0122 2.579578  172.2311 2.236894  -0.2189026     3.414369 
1 1 1 3  29 2  o 123.8287 1.259576  153.5547       3.088011  153.7017       4.088485  153.3595       4.711749  123.9089 1.649795  123.7485 1.903760  0.1603775      2.519152 
1 1 1 3  29 3  o 115.6852 1.151326  132.7080       2.565523  129.4046       3.201953  138.6315       4.287683  113.7094 1.407954  117.6609 1.822051  -3.951530      2.302651 
1 1 1 3  29 4  o 109.1871 1.090032  119.2963       2.378874  120.8277       3.434015  117.8832       3.298544  109.8588 1.562922  108.5153 1.519852  1.343483       2.180063 
1 1 1 3  29 5  o 24.75237 1.418347  6.041302       0.6455774 6.387971       1.187582  5.895887       0.7691488 25.23883 2.352687  24.26591 1.584834  0.9729233      2.836695 
1 1 1 3  29 6  o 18.56621 2.626864  2.694106       0.7109332 5.006239       1.958027  2.343007       0.7630041 21.84903 4.622846  15.28338 2.496189  6.565650       5.253728 
1 1 1 3  29 7  o 122.2213 1.302642  149.6189       3.160378  149.1750       4.216373  150.1879       4.774353  122.0293 1.727607  122.4132 1.950097  -0.3839645     2.605284 
1 1 1 3  29 8  o 61.60130 0.9007003 37.96795       1.107512  38.27365       1.620714  37.70013       1.516948  61.83196 1.310580  61.37065 1.235890  0.4613113      1.801401 
1 1 1 3  29 9  o 73.39710 0.9648737 53.95604       1.414834  53.84843       2.048206  54.05424       1.956686  73.32452 1.396672  73.46969 1.331628  -0.1451721     1.929747 
1 1 1 3  29 10 o 43.07050 1.209130  19.19430       0.9997090 16.25196       1.584252  21.14117       1.288685  40.21735 1.969612  45.92365 1.403073  -5.706299      2.418261 
1 1 1 3  29 11 o 19.66792 1.862948  3.972055       0.7210326 3.313094       1.050939  4.558088       0.9910799 18.07914 2.906497  21.25671 2.331217  -3.177570      3.725895 
1 1 1 3  29 12 o 33.07818 2.017895  11.03957       1.330566  12.20012       1.975434  10.07583       1.800163  34.65970 2.849756  31.49665 2.857705  3.163044       4.035789 
1 1 1 3  29 13 o 47.86783 1.529426  23.11826       1.462374  22.35470       2.007857  23.98087       2.134133  47.03428 2.134461  48.70138 2.191039  -1.667103      3.058852 
1 1 1 3  29 14 o 51.29613 1.941479  27.00341       1.790978  27.04734       3.364653  26.98605       2.115592  51.02905 3.296802  51.56321 2.051455  -0.5341644     3.882959 
1 1 1 3  29 15 o 26.32731 4.065716  8.112602       2.135715  6.175238       3.027014  10.03302       3.013743  22.53718 6.409912  30.11744 5.003320  -7.580252      8.131432 
1 1 1 3  29 16 o 25.57462 3.818520  7.889038       1.934481  5.977647       2.669780  10.00182       2.806906  21.62259 5.977601  29.52664 4.753174  -7.904055      7.637040 
1 1 1 3  29 17 o 16.48252 3.901958  3.677173       1.514918  3.772905       2.149739  3.582734       2.135170  16.67358 5.527571  16.29146 5.508816  0.3821220      7.803915 
1 1 1 3  30 0  o 51.92175 0.9721190 26.97033       1.005341  26.28873       1.366593  27.77429       1.484214  51.21036 1.336309  52.63315 1.412211  0.000000       0.000000 
1 1 1 3  30 1  o 116.7215 1.106746  136.3868       2.583610  136.6887       3.660954  136.0872       3.646639  116.8501 1.566517  116.5930 1.563833  0.2571335      2.213493 
1 1 1 3  30 2  o 77.97865 0.8104311 60.80692       1.263352  59.66018       1.754854  62.04071       1.820237  77.21633 1.136323  78.74096 1.155839  -1.524628      1.620862 
1 1 1 3  30 3  o 74.57784 0.9630215 55.58431       1.427927  56.45432       2.146465  54.89362       1.912511  75.09695 1.429130  74.05872 1.291213  1.038231       1.926043 
1 1 1 3  30 4  o 30.09343 1.874171  10.79713       0.7696109 6.856204       1.846320  11.62586       0.8466734 26.10322 3.536575  34.08363 1.242053  -7.980412      3.748341 
1 1 1 3  30 5  o 65.33395 0.9591318 42.84916       1.220894  42.16922       1.954204  43.28445       1.563600  64.90055 1.505537  65.76736 1.188736  -0.8668137     1.918264 
1 1 1 3  30 6  o 30.45227 1.066286  9.216725       0.6467909 10.08920       0.9691421 8.516036       0.8685105 31.74151 1.526616  29.16303 1.489061  2.578482       2.132571 
1 1 1 3  30 7  o 72.10722 1.003981  52.19843       1.437070  53.26300       1.929423  50.87202       2.153664  72.94120 1.322588  71.27323 1.510851  1.667969       2.007961 
1 1 1 3  30 8  o 71.47015 0.9760463 51.17669       1.383588  50.99057       2.093995  51.32090       1.843276  71.34789 1.467454  71.59243 1.287340  -0.2445450     1.952093 
1 1 1 3  30 9  o 53.10789 0.9336651 28.24317       0.9895862 28.47782       1.450292  28.03875       1.353672  53.31112 1.360215  52.90466 1.279350  0.4064560      1.867330 
1 1 1 3  30 10 o 103.7813 1.240947  107.5158       2.505883  110.6617       4.069049  105.5938       3.180575  104.9545 1.938482  102.6080 1.549867  2.346550       2.481894 
1 1 1 3  30 11 o 18.68647 2.333864  3.640228       0.8379651 3.746269       1.101186  3.494348       1.291579  19.21238 2.865823  18.16057 3.684393  1.051815       4.667729 
1 1 1 3  30 12 o 33.20166 1.624950  10.02841       0.9656079 13.75120       1.953222  8.824279       1.110847  36.80822 2.653241  29.59510 1.876742  7.213118       3.249900 
1 1 1 3  30 13 o 26.98272 2.314525  7.558110       1.241458  6.754067       1.778143  8.322782       1.734060  25.51829 3.484056  28.44716 3.047862  -2.928869      4.629050 
1 1 1 3  30 14 o 15.68908 4.051083  2.331899       1.418073  2.951245       3.159707  2.175685       1.586863  17.11140 6.564384  14.26676 4.749098  2.844644       8.102165 
1 1 1 3  30 15 o 37.75111 2.862517  15.38305       2.122435  15.53644       3.326411  15.27772       2.756443  37.63814 4.418937  37.86408 3.639919  -0.2259369     5.725034 
1 1 1 3  30 16 o 19.38589 4.789142  5.377006       2.078093  4.483252       5.677010  5.515296       2.233084  17.95179 7.953005  20.81999 5.337904  -2.868202      9.578283 
1 1 1 3  30 17 o 26.55757 3.422494  8.844692       1.674438  8.912284       2.075271  8.718603       2.834414  27.90000 3.719124  25.21514 5.746475  2.684866       6.844988 
1 1 1 3  31 0  o 48.97310 0.9939393 24.05350       0.9716925 24.16887       1.383347  23.94114       1.365194  49.08867 1.411605  48.85753 1.399654  0.000000       0.000000 
1 1 1 3  31 1  o 47.13347 0.6993642 22.20410       0.6589146 22.94079       0.9509394 21.52374       0.9138584 47.88462 0.9929487 46.38232 0.9851367 1.502300       1.398728 
1 1 1 3  31 2  o 74.43965 0.8043069 55.27822       1.195112  52.84347       1.629125  58.11528       1.758575  72.67097 1.120891  76.20834 1.153795  -3.537361      1.608614 
1 1 1 3  31 3  o 51.57531 0.7700332 26.46051       0.7804514 25.81282       1.007855  27.43062       1.233458  50.79411 0.9920980 52.35651 1.177941  -1.562401      1.540066 
1 1 1 3  31 4  o 47.07156 0.8344546 22.18916       0.7844763 21.87687       1.135502  22.47432       1.085051  46.75341 1.214352  47.38970 1.144817  -0.6362877     1.668909 
1 1 1 3  31 5  o 126.7970 1.239356  160.8860       3.140862  156.2739       4.346315  165.9270       4.543972  124.8988 1.739934  128.6952 1.765401  -3.796364      2.478712 
1 1 1 3  31 6  o 102.1470 1.155180  104.7359       2.348395  106.9246       3.186769  102.1348       3.474063  103.3267 1.542084  100.9673 1.720389  2.359383       2.310360 
1 1 1 3  31 7  o 48.30529 0.8987148 23.35550       0.8669274 23.47817       1.262920  23.24618       1.192178  48.42369 1.304031  48.18690 1.237035  0.2367897      1.797430 
1 1 1 3  31 8  o 26.23212 1.279741  6.916573       0.6601228 6.818819       1.028594  6.985031       0.8607728 26.06685 1.972992  26.39738 1.630414  -0.3305264     2.559481 
1 1 1 3  31 9  o 65.12520 0.9421660 42.51317       1.225722  39.87580       1.723410  45.21281       1.743631  63.07725 1.366111  67.17315 1.297863  -4.095898      1.884332 
1 1 1 3  31 10 o 34.37862 1.152280  11.88532       0.7916613 11.38429       1.122162  12.38176       1.117012  33.65287 1.667261  35.10437 1.590987  -1.451504      2.304560 
1 1 1 3  31 11 o 9.788769 2.546330  0.8022529      0.6187358 0.6376070      1.151873  0.8690259      0.7335491 10.02966 3.938185  9.547873 3.228915  0.4817915      5.092660 
1 1 1 3  31 12 o 64.74380 1.225054  42.86726       1.541566  39.15334       2.428454  45.37392       1.995085  62.29890 1.949034  67.18871 1.484688  -4.889809      2.450109 
1 1 1 3  31 13 o 30.26413 1.657166  9.272015       0.9281595 9.507004       1.672193  9.167382       1.115826  30.43198 2.747428  30.09629 1.853761  0.3356838      3.314331 
1 1 1 3  31 14 o 27.92752 3.951082  9.057060       2.126088  8.866313       3.108444  9.224736       2.914411  27.47021 5.833898  28.38484 5.330087  -0.9146271     7.902164 
1 1 1 3  31 15 o 16.90279 4.319160  3.034163       1.729453  4.808575       3.260695  2.339595       2.040048  19.18888 6.784842  14.61670 5.346635  4.572184       8.638321 
1 1 1 3  31 16 o 17.05028 4.036089  3.863347       1.561618  3.188334       1.931822  5.136168       2.652739  15.47906 5.239933  18.62149 6.140291  -3.142427      8.072179 
1 1 1 3  32 0  o 55.49298 1.245850  30.60581       1.303355  31.84201       2.268352  29.99654       1.592475  56.29027 2.020557  54.69569 1.458052  0.000000       0.000000 
1 1 1 3  32 1  o 44.96562 0.7187952 20.15721       0.6451852 18.64948       0.8840446 21.87543       0.9437371 43.17287 1.023843  46.75837 1.009164  -3.585503      1.437590 
1 1 1 3  32 2  f 44.88557 0.7395212 20.15937       0.6638564 20.09425       0.9346032 20.22568       0.9431242 44.81249 1.042793  44.95864 1.048880  -0.1461563     1.479042 
1 1 1 3  32 3  o 72.55743 0.8470110 52.45713       1.204069  51.55798       1.547578  53.83626       1.916632  71.77901 1.078015  73.33586 1.306749  -1.556847      1.694022 
1 1 1 3  32 4  o 94.12778 1.005509  88.69910       1.892536  89.02766       2.706355  88.38467       2.647514  94.29733 1.435012  93.95824 1.408878  0.3390884      2.011019 
1 1 1 3  32 5  o 105.2875 1.369434  110.1161       2.664542  108.5335       3.194227  113.7368       4.831439  104.1016 1.534188  106.4734 2.268847  -2.371849      2.738869 
1 1 1 3  32 6  o 58.63360 0.9734758 34.38678       1.129340  34.14915       1.489499  34.70811       1.732063  58.40154 1.275222  58.86566 1.471200  -0.4641190     1.946952 
1 1 1 3  32 7  o 116.2126 1.269030  135.0119       2.904250  137.7638       4.542028  133.1086       3.777346  117.1847 1.937978  115.2404 1.638899  1.944336       2.538060 
1 1 1 3  32 8  o 56.56697 0.9222172 31.95273       1.038273  33.15538       1.558350  30.99270       1.392317  57.51616 1.354706  55.61779 1.251683  1.898361       1.844434 
1 1 1 3  32 9  o 40.85139 1.108644  16.51241       0.8785272 17.71756       1.450912  15.81480       1.103892  41.99469 1.727494  39.70809 1.390009  2.286598       2.217287 
1 1 1 3  32 10 o 82.04588 1.424679  65.30201       2.272362  78.52802       3.792841  57.89645       2.838111  88.24432 2.149057  75.84744 1.870934  12.39688       2.849358 
1 1 1 3  32 11 o 63.86525 1.183372  41.04644       1.484576  41.05425       1.926797  41.03502       2.328919  63.91045 1.507419  63.82005 1.824599  0.9040451E-01  2.366743 
1 1 1 3  32 12 o 15.48073 2.440307  2.578606       0.7363859 2.645956       1.051187  2.513704       1.031895  15.68232 3.445102  15.27913 3.457117  0.4031897      4.880613 
1 1 1 3  32 13 o 14.23467 2.646611  2.271332       0.7954124 1.405247       1.188712  2.973518       1.070343  11.86451 4.106082  16.60484 3.340404  -4.740331      5.293223 
1 1 1 3  32 14 f 19.12553 3.401891  2.641308       0.9440311 7.210457       2.788568  2.049870       1.003271  24.59618 5.763400  13.65488 3.615889  10.94130       6.803781 
1 1 1 3  32 15 o 16.36255 4.554238  2.901087       1.968491  2.178221       2.290451  4.943867       3.850371  14.18226 5.556806  18.54285 7.217081  -4.360592      9.108477 
1 1 1 3  32 16 o 30.02697 2.946897  10.58394       1.744305  9.356664       2.558195  11.65030       2.384584  27.94861 4.576605  32.10533 3.713689  -4.156721      5.893793 
1 1 1 3  33 0  o 87.13039 1.256545  76.08106       2.187553  76.05289       3.080071  76.10975       3.107445  87.11489 1.769448  87.14589 1.784566  0.000000       0.000000 
1 1 1 3  33 1  o 138.9236 1.402031  193.4033       3.854858  193.6996       5.894298  193.1818       5.095672  138.9937 2.120347  138.8535 1.834910  0.1402435      2.804062 
1 1 1 3  33 2  o 35.23193 0.9096125 12.42558       0.6242091 12.42375       1.003973  12.42674       0.7969731 35.22583 1.425053  35.23803 1.130842  -0.1220322E-01 1.819225 
1 1 1 3  33 3  o 39.21426 0.9134528 15.39912       0.7161574 15.09396       1.019285  15.69663       1.006436  38.82978 1.312504  39.59873 1.270794  -0.7689514     1.826906 
1 1 1 3  33 4  o 130.9549 1.545360  171.9887       3.848043  171.9101       4.754879  172.1378       6.550763  130.9744 1.815194  130.9354 2.501524  0.3895569E-01  3.090720 
1 1 1 3  33 5  o 60.59286 0.8721200 36.75929       1.056469  36.76048       1.515479  36.75817       1.473549  60.59279 1.250544  60.59294 1.215941  -0.1449585E-03 1.744240 
1 1 1 3  33 6  o 114.7085 1.162162  131.8458       2.664606  133.2472       3.843756  130.5494       3.697161  115.2912 1.666978  114.1259 1.619774  1.165298       2.324324 
1 1 1 3  33 7  o 84.29627 0.9782560 71.15408       1.646530  72.42517       2.407695  70.03740       2.256721  84.99799 1.416325  83.59456 1.349801  1.403427       1.956512 
1 1 1 3  33 8  o 90.97938 1.122801  83.05807       2.041726  83.16034       2.941336  82.96295       2.836395  91.02785 1.615624  90.93091 1.559643  0.9693909E-01  2.245602 
1 1 1 3  33 9  o 62.49046 1.189233  40.03164       1.427133  36.25429       2.310880  42.36052       1.814503  60.01051 1.925396  64.97040 1.396407  -4.959888      2.378467 
1 1 1 3  33 10 o 68.24254 0.9926184 46.53810       1.341468  48.24724       2.061838  45.28357       1.766471  69.30761 1.487455  67.17746 1.314779  2.130150       1.985237 
1 1 1 3  33 11 o 38.52243 1.316080  15.01545       0.9392378 14.83592       1.675563  15.09771       1.134181  38.29152 2.187903  38.75333 1.463333  -0.4618073     2.632159 
1 1 1 3  33 12 o 25.81786 1.491248  6.781547       0.7533429 6.726307       1.192639  6.818219       0.9717479 25.68720 2.321465  25.94851 1.872454  -0.2613106     2.982497 
1 1 1 3  33 13 o 21.38853 2.227636  4.774727       0.9481858 4.685926       1.403909  4.849208       1.285744  21.15824 3.317641  21.61881 2.973669  -0.4605713     4.455272 
1 1 1 3  33 14 o 19.38691 2.264111  4.102687       0.8300356 5.444001       1.190528  2.834001       1.157849  22.86941 2.602885  15.90442 3.705371  6.964990       4.528221 
1 1 1 3  33 15 o 12.53156 3.566977  1.519350       1.396113  0.6468227      2.274697  2.046670       1.768363  11.72965 5.125310  13.33348 4.962308  -1.603837      7.133955 
1 1 1 3  33 16 o 9.575850 3.117661  -0.6179612     1.401764  0.1895714      1.932680  -1.514276      2.036152  10.31684 4.599475  8.834861 4.209996  1.481977       6.235322 
1 1 1 3  34 0  o 230.8590 3.684295  536.5712       15.92853  533.1733       19.38340  543.6377       27.95304  230.1381 4.214408  231.5799 6.044410  0.000000       0.000000 
1 1 1 3  34 1  o 129.4922 1.224103  168.0059       3.170190  168.0830       4.495901  167.9297       4.470856  129.5211 1.735586  129.4633 1.726688  0.5776978E-01  2.448205 
1 1 1 3  34 2  o 39.68982 0.8552853 15.76225       0.6732652 15.81664       1.020947  15.72039       0.8956007 39.74788 1.284279  39.63176 1.129903  0.1161156      1.710571 
1 1 1 3  34 3  o 97.58728 1.237724  95.72018       2.331643  96.47229       2.942048  94.44998       3.823363  98.13494 1.498981  97.03963 1.970001  1.095314       2.475449 
1 1 1 3  34 4  o 149.3082 1.566455  222.7876       4.602923  218.3065       5.969959  229.3562       7.228004  147.5131 2.023535  151.1033 2.391742  -3.590240      3.132910 
1 1 1 3  34 5  o 50.83419 0.9550981 25.86168       0.9583870 25.71801       1.256320  26.06167       1.482258  50.67299 1.239635  50.99539 1.453325  -0.3224030     1.910196 
1 1 1 3  34 6  o 20.67248 1.508605  4.307899       0.6207302 4.178014       0.9160912 4.418151       0.8440209 20.37739 2.247813  20.96758 2.012681  -0.5901871     3.017209 
1 1 1 3  34 7  o 60.13969 0.9232073 36.24818       1.110349  36.49814       1.581660  36.00530       1.559123  60.34357 1.310545  59.93582 1.300660  0.4077492      1.846415 
1 1 1 3  34 8  o 64.68063 1.068050  42.22490       1.360371  40.75341       2.097085  43.29400       1.787498  63.67689 1.646661  65.68438 1.360672  -2.007488      2.136100 
1 1 1 3  34 9  o 10.37595 2.514580  0.9967682      0.6338158 0.7564421      0.8775349 1.258871       0.9164316 9.550317 3.505357  11.20158 3.606236  -1.651265      5.029161 
1 1 1 3  34 10 o 89.54434 1.208219  80.84505       2.142005  81.64566       2.843205  79.79422       3.257362  90.10161 1.577777  88.98707 1.830245  1.114540       2.416439 
1 1 1 3  34 11 o 38.76711 1.051783  15.15791       0.8146111 14.44910       1.157408  15.85370       1.146734  37.85995 1.528538  39.67427 1.445186  -1.814316      2.103567 
1 1 1 3  34 12 o 37.79585 1.233446  14.55411       0.9034768 14.10368       1.458810  14.83438       1.150728  37.25681 1.957777  38.33488 1.500889  -1.078072      2.466892 
1 1 1 3  34 13 o 32.24976 1.598404  10.78629       1.016827  9.065436       1.469294  12.36802       1.408645  29.67327 2.475786  34.82624 2.022391  -5.152966      3.196808 
1 1 1 3  34 14 o 20.61259 2.142427  4.512683       0.8743811 4.774191       1.348068  4.322767       1.148818  21.04553 3.202740  20.17965 2.846476  0.8658867      4.284853 
1 1 1 3  34 15 o 16.56681 2.907960  3.261183       0.9455882 3.392615       1.497796  3.174084       1.219291  16.64706 4.422566  16.48656 3.777015  0.1605015      5.815921 
1 1 1 3  35 0  o 51.69130 1.340652  26.84861       1.263239  26.82382       1.507575  26.90705       2.314552  51.70816 1.460346  51.67444 2.248728  0.000000       0.000000 
1 1 1 3  35 1  o 57.55145 0.8070422 33.12505       0.9192930 32.94374       1.214091  33.36868       1.407370  57.37122 1.058101  57.73168 1.218889  -0.3604660     1.614084 
1 1 1 3  35 2  o 102.2552 1.014757  104.3533       2.069888  99.72672       2.807000  109.8674       3.064441  99.78339 1.406547  104.7270 1.463062  -4.943573      2.029513 
1 1 1 3  35 3  o 62.06112 0.9242297 38.60917       1.087849  38.67321       1.341040  38.48595       1.860297  62.15277 1.078825  61.96948 1.500979  0.1832886      1.848459 
1 1 1 3  35 4  f 108.1389 1.338651  115.8174       2.736423  112.5896       3.338653  122.4239       4.776361  105.9478 1.575613  110.3301 2.164577  -4.382378      2.677303 
1 1 1 3  35 5  f 28.86712 1.145713  8.363349       0.6610612 8.207047       0.9460191 8.512500       0.9241286 28.60154 1.653791  29.13271 1.586067  -0.5311737     2.291426 
1 1 1 3  35 6  o 45.57014 0.9226958 20.81952       0.8404253 19.87567       1.183175  21.78070       1.193981  44.52554 1.328647  46.61475 1.280690  -2.089203      1.845392 
1 1 1 3  35 7  o 44.52077 0.9367252 19.82652       0.8310931 20.56288       1.237372  19.22130       1.121796  45.26693 1.366750  43.77461 1.281331  1.492313       1.873450 
1 1 1 3  35 8  o 49.09926 0.9341595 24.28864       0.9117126 23.14609       1.347411  25.25350       1.238212  48.01929 1.402989  50.17923 1.233790  -2.159939      1.868319 
1 1 1 3  35 9  o 79.21722 1.416998  65.28598       2.018492  68.07223       2.409934  58.73724       3.694656  82.30461 1.464034  76.12984 2.426549  6.174767       2.833997 
1 1 1 3  35 10 f 74.53438 1.143794  56.64536       1.655671  53.16386       2.635590  58.91491       2.127965  72.54234 1.816588  76.52641 1.390347  -3.984070      2.287587 
1 1 1 3  35 11 o 54.25362 1.201728  30.71002       1.227496  26.73366       2.046908  32.94304       1.533915  51.31028 1.994637  57.19696 1.340906  -5.886681      2.403457 
1 1 1 3  35 12 o 9.016745 2.554554  0.4834467      0.6907643 0.4725057      1.086279  0.4908745      0.8950371 9.293692 3.760245  8.739798 3.458837  0.5538940      5.109109 
1 1 1 3  35 13 o 22.34560 1.926129  5.246998       0.8444517 5.078698       1.314557  5.365242       1.101868  21.93628 2.996309  22.75493 2.421163  -0.8186436     3.852258 
1 1 1 3  35 14 o 14.20347 2.419111  2.402197       0.8274907 0.3310435      1.260635  3.970206       1.096877  9.177653 3.908186  19.22929 2.852098  -10.05164      4.838221 
1 1 1 3  35 15 o 10.14641 3.309702  -0.3430225     1.139811  -0.6598845     1.248247  1.246689       2.795919  7.537203 3.489398  12.75562 5.624999  -5.218417      6.619404 
1 1 1 3  36 0  o 19.12185 1.995448  3.847477       0.7162158 3.307857       0.9630026 4.515433       1.071413  17.53259 2.978003  20.71112 2.656829  0.000000       0.000000 
1 1 1 3  36 1  o 75.56597 0.8967296 57.28415       1.342052  57.72516       1.781866  56.70603       2.040140  75.91313 1.173622  75.21881 1.356137  0.6943207      1.793459 
1 1 1 3  36 2  o 64.71313 0.9323614 42.25628       1.161547  43.06592       1.464521  40.88334       1.907113  65.57412 1.116692  63.85214 1.493382  1.721977       1.864723 
1 1 1 3  36 3  o 126.6888 1.335118  160.5579       3.243845  159.0002       4.040104  163.3839       5.441790  125.9020 1.604464  127.4756 2.134444  -1.573578      2.670235 
1 1 1 3  36 4  o 40.90306 0.9280654 16.76789       0.7584534 16.73285       1.096841  16.79999       1.049927  40.86012 1.342190  40.94601 1.282087  -0.8589172E-01 1.856131 
1 1 1 3  36 5  o 79.44603 1.028830  63.38040       1.612265  63.11572       2.492456  63.57084       2.114138  79.27958 1.571941  79.61248 1.327768  -0.3329010     2.057660 
1 1 1 3  36 6  o 23.23666 1.295066  5.438605       0.6011591 5.243073       0.8603244 5.625169       0.8403618 22.82390 1.884701  23.64942 1.776707  -0.8255196     2.590133 
1 1 1 3  36 7  o 72.69277 1.091558  53.22084       1.574769  54.25094       2.112237  51.93173       2.362906  73.50899 1.436720  71.87656 1.643725  1.632431       2.183116 
1 1 1 3  36 8  o 59.50013 1.179264  35.76885       1.319278  36.05121       1.615061  35.20262       2.287090  59.91922 1.347699  59.08104 1.935553  0.8381882      2.358529 
1 1 1 3  36 9  o 30.11875 1.548857  8.959597       0.8391756 9.727527       1.610079  8.673183       0.9832935 30.90077 2.605241  29.33673 1.675874  1.564035       3.097714 
1 1 1 3  36 10 o 29.60860 1.208050  8.863962       0.7145188 8.748594       1.032108  8.970142       0.9901611 29.41508 1.754387  29.80213 1.661225  -0.3870525     2.416101 
1 1 1 3  36 11 o 13.56857 2.484783  1.950336       0.6676247 2.332009       1.075808  1.711282       0.8514065 14.57673 3.685918  12.56040 3.333255  2.016322       4.969565 
1 1 1 3  36 12 o 10.17191 2.716934  0.8881050      0.7613588 0.5869715      1.190475  1.096516       0.9903774 9.766209 3.942624  10.57762 3.739336  -0.8114080     5.433867 
1 1 1 3  36 13 o 27.18408 1.659238  7.720186       0.9014499 7.416127       1.277192  8.022019       1.272506  26.62466 2.398513  27.74350 2.293342  -1.118835      3.318475 
1 1 1 3  36 14 o 17.11982 2.701404  3.418449       0.9528314 1.970048       1.322948  4.979628       1.373487  12.93172 4.336236  21.30793 3.222949  -8.376206      5.402808 
1 1 1 3  37 0  o 109.0138 1.824032  120.8714       3.839973  114.0180       6.190151  125.1585       4.895826  106.3830 2.914207  111.6445 2.194487  0.000000       0.000000 
1 1 1 3  37 1  o 49.73896 0.7555516 24.74221       0.7510893 25.72411       1.086715  23.84419       1.039274  50.68226 1.072087  48.79566 1.064924  1.886597       1.511103 
1 1 1 3  37 2  o 80.95382 0.8683295 65.57405       1.404372  63.68822       1.932345  67.68528       2.044567  79.72421 1.211893  82.18343 1.243905  -2.459229      1.736659 
1 1 1 3  37 3  o 68.58418 0.9615473 47.58388       1.268216  48.70068       1.598730  45.68825       2.082875  69.70938 1.146711  67.45898 1.543809  2.250397       1.923095 
1 1 1 3  37 4  o 35.24618 0.9843724 12.45968       0.6927421 12.62810       1.012348  12.31136       0.9499933 35.46667 1.427181  35.02569 1.356138  0.4409790      1.968745 
1 1 1 3  37 5  o 45.84527 1.056480  20.95131       0.9460160 20.42227       1.206760  21.79478       1.523747  45.11814 1.337333  46.57239 1.635891  -1.454243      2.112960 
1 1 1 3  37 6  o 79.37904 1.501314  65.11675       2.240266  58.76268       3.790807  68.52692       2.777106  76.20252 2.487324  82.55556 1.681962  -6.353043      3.002628 
1 1 1 3  37 7  o 108.0872 1.149205  117.5313       2.483704  117.5233       3.550940  117.5389       3.475259  108.0765 1.642789  108.0978 1.607461  -0.2120972E-01 2.298410 
1 1 1 3  37 8  o 7.952478 2.459512  -0.1799236     0.7443128 -1.189057      1.339782  0.2705635      0.8951611 7.631574 3.564488  8.273382 3.389870  -0.6418085     4.919024 
1 1 1 3  37 9  o 35.71404 1.078957  12.90415       0.7678958 12.02542       1.106889  13.71944       1.066191  34.52281 1.603127  36.90527 1.444497  -2.382462      2.157913 
1 1 1 3  37 10 o 7.482658 2.124614  -0.2655539     0.5800999 0.9317229      0.8421349 -1.346662      0.8002378 9.866929 3.452069  5.098388 2.477731  4.768541       4.249228 
1 1 1 3  37 11 o 45.70918 1.135137  20.53850       0.9887185 23.11119       1.718055  19.26454       1.208982  47.71918 1.800173  43.69918 1.383300  4.020004       2.270273 
1 1 1 3  37 12 o 62.42842 1.964468  39.96574       2.452772  39.96574       2.452772  ?              ?         62.42842 1.964468  ?        ?         ?              ?        
1 1 1 3  37 13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 3  37 14 o 9.301676 2.713707  0.5895394      0.8235947 0.2476486      1.267603  0.8393027      1.083437  8.922469 3.861739  9.680882 3.813633  -0.7584124     5.427414 
1 1 1 3  38 0  o 68.39040 1.123882  46.91874       1.534696  48.48523       2.210936  45.46212       2.131992  69.49226 1.592638  67.28854 1.586174  0.000000       0.000000 
1 1 1 3  38 1  o 23.54092 1.280677  5.636907       0.5908940 5.243108       0.9142019 5.919468       0.7743931 22.81069 2.003889  24.27115 1.595296  -1.460459      2.561355 
1 1 1 3  38 2  f 36.55592 1.140753  13.73906       0.8105419 15.11297       1.063953  11.83886       1.251246  38.80862 1.370769  34.30322 1.823803  4.505402       2.281505 
1 1 1 3  38 3  o 16.75156 1.605252  2.847364       0.5283380 2.918199       0.6907536 2.747500       0.8201678 17.01950 2.029300  16.48362 2.487827  0.5358810      3.210505 
1 1 1 3  38 4  o 11.46539 2.417001  1.366331       0.5939981 1.294125       0.8950670 1.423159       0.7940553 11.28562 3.556739  11.64517 3.273709  -0.3595533     4.834001 
1 1 1 3  38 5  o 67.19896 1.085364  45.69373       1.393608  44.26241       2.327484  46.49366       1.739993  66.32394 1.754633  68.07398 1.278016  -1.750038      2.170729 
1 1 1 3  38 6  o 75.66985 1.085942  58.07544       1.603826  55.11852       2.527989  60.06733       2.074855  73.99547 1.708205  77.34422 1.341312  -3.348755      2.171885 
1 1 1 3  38 7  o 71.61708 1.088400  51.79163       1.503110  50.97223       2.468442  52.27451       1.894938  71.10284 1.735826  72.13133 1.313534  -1.028496      2.176800 
1 1 1 3  38 8  o 68.62518 0.9454232 47.39013       1.297220  47.26258       1.855666  47.51204       1.814130  68.52946 1.353918  68.72089 1.319926  -0.1914215     1.890846 
1 1 1 3  38 9  o 18.23510 1.722639  3.439443       0.6215680 3.092262       0.9161012 3.735609       0.8461229 17.33554 2.642263  19.13465 2.210970  -1.799109      3.445278 
1 1 1 3  38 10 o 25.61385 1.469685  6.504232       0.7392563 7.635707       1.191266  5.795613       0.9427413 27.35392 2.177505  23.87379 1.974427  3.480124       2.939369 
1 1 1 3  38 11 o 48.14482 1.254305  23.61590       1.207348  23.91627       1.734450  23.33354       1.681668  48.43314 1.790562  47.85651 1.756990  0.5766296      2.508610 
1 1 1 3  38 12 o 24.38235 2.255526  0.000000       0.000000  ?              ?         6.189047       1.099900  ?        ?         24.38235 2.255526  ?              ?        
1 1 1 3  38 13 o 54.84845 2.059244  0.000000       0.000000  ?              ?         31.34467       2.258927  ?        ?         54.84845 2.059244  ?              ?        
1 1 1 3  39 0  o 40.14034 1.095961  16.21125       0.8762966 15.97921       1.211825  16.46557       1.268669  39.84232 1.525644  40.43835 1.573827  0.000000       0.000000 
1 1 1 3  39 1  o 64.15715 0.8510666 41.33220       1.078484  41.63815       1.420746  40.91618       1.656716  64.45213 1.102172  63.86217 1.297102  0.5899506      1.702133 
1 1 1 3  39 2  o 81.46862 0.9324178 66.60411       1.509725  66.50964       2.264460  66.67970       2.025601  81.40122 1.390925  81.53602 1.242151  -0.1347961     1.864836 
1 1 1 3  39 3  o 11.38596 2.244839  1.382070       0.5383612 1.636586       0.7142432 1.047238       0.8192230 12.44150 2.917818  10.33042 3.412265  2.111079       4.489678 
1 1 1 3  39 4  o 51.02628 1.141755  26.13325       1.155597  26.63447       1.757671  25.75164       1.533660  51.43830 1.708523  50.61427 1.515047  0.8240356      2.283510 
1 1 1 3  39 5  o 49.55668 0.8923603 24.64881       0.8842783 23.99506       1.245326  25.31366       1.255857  48.89226 1.273541  50.22110 1.250328  -1.328838      1.784721 
1 1 1 3  39 6  o 34.73071 1.075702  12.14885       0.7470390 12.43612       1.056485  11.86160       1.056460  35.14426 1.503069  34.31715 1.539260  0.8271103      2.151403 
1 1 1 3  39 7  o 22.40023 1.357251  5.019874       0.6042663 5.726859       0.9168099 4.476868       0.8034835 23.77620 1.927999  21.02427 1.910848  2.751930       2.714502 
1 1 1 3  39 8  o 79.38242 1.080127  63.57143       1.699902  64.01545       2.583585  63.23245       2.257354  79.57764 1.623311  79.18719 1.425328  0.3904419      2.160254 
1 1 1 3  39 9  o 22.26507 1.492792  5.104890       0.6568931 4.569985       0.9718358 5.554862       0.8913481 21.14131 2.298429  23.38883 1.905500  -2.247520      2.985583 
1 1 1 3  39 10 o 38.82753 1.175352  15.13523       0.8909294 16.13389       1.443489  14.52069       1.132343  39.79196 1.813795  37.86311 1.495311  1.928856       2.350703 
1 1 1 3  39 11 o 15.96091 2.393745  2.871744       0.7401566 2.715940       1.068544  3.015450       1.026218  15.46042 3.531667  16.46139 3.232242  -1.000972      4.787490 
1 1 1 3  39 12 o 14.83715 2.680485  2.529907       0.7839215 2.982730       1.260954  2.244635       1.000839  15.79617 3.988250  13.87812 3.582437  1.918049       5.360969 
1 1 1 3  40 0  f 6.531650 2.738849  0.4035803      0.5998139 0.1260423      0.7589010 0.8655274      0.9790839 5.282067 3.363607  7.781233 4.323345  0.000000       0.000000 
1 1 1 3  40 1  o 51.43350 0.7538412 26.52342       0.7754296 26.62532       1.093629  26.42040       1.099642  51.53347 1.061086  51.33353 1.071075  0.1999397      1.507682 
1 1 1 3  40 2  o 47.37027 0.8107113 22.38985       0.7647109 23.70932       1.147551  21.33588       1.025621  48.61488 1.180246  46.12566 1.111769  2.489223       1.621423 
1 1 1 3  40 3  o 9.103698 2.295508  0.7374794      0.5267455 0.7962662      0.7076610 0.6644417      0.7887858 9.211724 3.170035  8.995671 3.320889  0.2160530      4.591016 
1 1 1 3  40 4  o 36.92348 0.9809597 13.72300       0.7198535 11.79648       1.004476  15.75710       1.032141  34.24447 1.466625  39.60249 1.303126  -5.358017      1.961919 
1 1 1 3  40 5  o 32.66970 1.134094  10.79579       0.7381147 11.15407       1.010861  10.38660       1.080299  33.26651 1.519338  32.07290 1.684130  1.193607       2.268189 
1 1 1 3  40 6  o 36.36217 0.9890219 13.35138       0.7167574 12.81333       1.045168  13.82909       0.9848180 35.65611 1.465622  37.06823 1.328386  -1.412121      1.978044 
1 1 1 3  40 7  o 39.07928 0.9982529 15.42925       0.7779295 14.94656       1.133772  15.85866       1.069367  38.48628 1.472956  39.67228 1.347752  -1.185993      1.996506 
1 1 1 3  40 8  o 33.52139 1.065019  11.36680       0.7125440 10.87844       1.026208  11.82144       0.9901381 32.81234 1.563754  34.23043 1.446283  -1.418098      2.130038 
1 1 1 3  40 9  o 47.30727 1.129428  22.80969       1.037491  22.21121       1.668956  23.18663       1.324509  46.71602 1.786278  47.89851 1.382621  -1.182491      2.258856 
1 1 1 3  40 10 o 20.59454 1.907803  4.445039       0.7818550 4.713075       1.177715  4.233816       1.045479  21.11029 2.789434  20.07880 2.603440  1.031496       3.815605 
1 1 1 3  40 11 o 29.47672 1.536475  9.071594       0.9020266 10.29103       1.334188  8.044909       1.224212  31.31689 2.130141  27.63655 2.214842  3.680338       3.072951 
1 1 1 3  40 12 o 79.20987 2.521574  0.000000       0.000000  ?              ?         67.05551       3.994670  ?        ?         79.20987 2.521574  ?              ?        
1 1 1 3  41 0  o 75.48419 1.194519  57.30996       1.800861  57.97914       2.527596  56.62005       2.566455  75.93822 1.666029  75.03015 1.712265  0.000000       0.000000 
1 1 1 3  41 1  o 34.19777 0.9405005 11.72059       0.6371794 12.01127       0.9754641 11.50425       0.8415165 34.55521 1.411457  33.84032 1.243363  0.7148857      1.881001 
1 1 1 3  41 2  o 47.21740 0.7961412 22.37549       0.7514248 21.35643       1.051181  23.44037       1.074555  46.11615 1.139710  48.31865 1.111946  -2.202499      1.592282 
1 1 1 3  41 3  o 67.10370 0.9248863 45.28492       1.241132  44.56861       1.740190  46.02652       1.770656  66.56397 1.307156  67.64342 1.308817  -1.079445      1.849773 
1 1 1 3  41 4  o 58.42210 0.9113132 34.35704       1.063440  33.79210       1.536129  34.87696       1.473678  57.95073 1.325375  58.89346 1.251139  -0.9427376     1.822626 
1 1 1 3  41 5  o 51.58977 0.9247284 26.73378       0.9525049 27.79762       1.397268  25.81024       1.301876  52.54053 1.329705  50.63900 1.285447  1.901535       1.849457 
1 1 1 3  41 6  o 24.18235 1.299032  5.932429       0.6281578 5.789960       0.8866112 6.076020       0.8900976 23.88730 1.855821  24.47740 1.818203  -0.5900936     2.598063 
1 1 1 3  41 7  o 46.80891 0.9489603 22.08575       0.8871871 21.98382       1.287022  22.17804       1.224644  46.69617 1.378081  46.92166 1.304988  -0.2254906     1.897921 
1 1 1 3  41 8  o 27.15660 1.400046  7.230204       0.7320979 8.673023       1.253734  6.483685       0.9018191 29.07442 2.156078  25.23878 1.786575  3.835646       2.800093 
1 1 1 3  41 9  o 21.72573 1.726753  4.827814       0.7089972 5.206748       1.239650  4.643604       0.8643147 22.21241 2.790443  21.23905 2.034730  0.9733620      3.453506 
1 1 1 3  41 10 o 28.32515 1.535715  8.276627       0.8641493 9.498218       1.314762  7.347532       1.146606  30.13526 2.181435  26.51504 2.162181  3.620226       3.071431 
1 1 1 3  41 11 o 50.73439 1.955294  26.75789       1.984013  26.75789       1.984013  ?              ?         50.73439 1.955294  ?        ?         ?              ?        
1 1 1 3  42 0  o 22.48136 1.745677  5.344924       0.7573683 5.765315       1.022626  4.834206       1.127147  23.60911 2.201445  21.35361 2.709832  0.000000       0.000000 
1 1 1 3  42 1  o 37.34355 0.9164159 13.99750       0.6780481 14.27284       1.036392  13.79145       0.8965474 37.64928 1.376377  37.03782 1.210314  0.6114655      1.832832 
1 1 1 3  42 2  o 106.5969 1.161248  114.3497       2.434905  117.2183       3.825201  112.3956       3.157125  107.6242 1.777110  105.5697 1.495280  2.054466       2.322495 
1 1 1 3  42 3  o 19.53656 1.619927  3.900265       0.6240129 3.092993       0.8615726 4.790977       0.9050035 17.37360 2.479546  21.69953 2.085307  -4.325928      3.239854 
1 1 1 3  42 4  o 61.54490 0.9374153 38.16848       1.153564  38.65982       1.619996  37.66308       1.643019  61.95301 1.307439  61.13678 1.343724  0.8162346      1.874831 
1 1 1 3  42 5  o 72.00114 1.075275  51.97645       1.518581  50.50391       1.952170  54.23298       2.416598  70.78108 1.379019  73.22120 1.650204  -2.440117      2.150550 
1 1 1 3  42 6  o 43.29218 0.9621585 18.88652       0.8318260 17.49192       1.159925  20.36317       1.193555  41.63933 1.392824  44.94503 1.327794  -3.305698      1.924317 
1 1 1 3  42 7  o 8.475069 2.329345  0.5143058      0.5727526 0.7189132      0.8001036 0.2992587      0.8202614 9.026052 3.342123  7.924085 3.245552  1.101967       4.658690 
1 1 1 3  42 8  o 42.26650 1.154752  18.07834       0.9475251 18.75315       1.549011  17.67488       1.197743  42.80110 1.809546  41.73190 1.435044  1.069199       2.309504 
1 1 1 3  42 9  o 71.57533 2.004756  53.11444       2.869822  53.11444       2.869822  ?              ?         71.57533 2.004756  ?        ?         ?              ?        
1 1 1 3  42 10 o 21.77341 1.997407  5.079863       0.8543761 5.279177       1.347977  4.946027       1.104588  21.98833 3.065209  21.55848 2.561840  0.4298534      3.994813 
1 1 1 3  43 0  o 6.864023 3.020687  0.4350006      0.7860302 0.7363115      0.8783379 -0.7767298     1.761397  7.183716 4.053234  6.544329 4.479898  0.000000       0.000000 
1 1 1 3  43 1  o 27.60880 0.9737045 7.656443       0.5356737 8.641546       0.7813349 6.782753       0.7358256 29.28527 1.334007  25.93233 1.418742  3.352936       1.947409 
1 1 1 3  43 2  o 22.88636 1.237467  5.312044       0.5656866 5.587625       0.7968638 5.032081       0.8031768 23.49438 1.695860  22.27833 1.802597  1.216055       2.474934 
1 1 1 3  43 3  o 30.55726 1.154193  9.440443       0.7050121 9.868747       1.005484  9.026233       0.9888011 31.24367 1.609100  29.87085 1.655127  1.372818       2.308387 
1 1 1 3  43 4  o 31.73357 1.116209  10.16657       0.7077953 9.607706       0.9814060 10.77234       1.021761  30.82314 1.591995  32.64401 1.565005  -1.820869      2.232418 
1 1 1 3  43 5  o 19.78928 1.631378  4.022685       0.6451293 4.260190       0.9255486 3.798260       0.8997015 20.36498 2.272402  19.21357 2.341318  1.151417       3.262757 
1 1 1 3  43 6  o 52.38197 0.9539573 27.72231       0.9987348 28.43382       1.444884  27.07134       1.382058  53.01910 1.362607  51.74485 1.335455  1.274250       1.907915 
1 1 1 3  43 7  o 19.24906 1.987773  3.784480       0.7163054 4.370419       1.292763  3.524891       0.8604706 20.11165 3.213965  18.38648 2.339955  1.725174       3.975545 
1 1 1 3  43 8  o 17.81714 2.233565  3.663554       0.7404370 2.943096       1.175990  4.136761       0.9530708 15.83923 3.762969  19.79506 2.407345  -3.955828      4.467130 
1 1 1 3  43 9  o 29.45326 1.481861  9.075996       0.8632452 9.298939       1.148820  8.786860       1.308295  29.96807 1.916739  28.93845 2.260478  1.029627       2.963722 
1 1 1 3  44 0  o 43.54330 1.154924  19.16166       1.000471  19.23814       1.371768  19.07475       1.462329  43.65198 1.575739  43.43462 1.688919  0.000000       0.000000 
1 1 1 3  44 1  o 37.48516 0.8904098 14.17481       0.6596190 14.27969       0.8703932 14.03331       1.011003  37.67026 1.155279  37.30006 1.355230  0.3702011      1.780820 
1 1 1 3  44 2  o 7.980493 2.349539  0.2162135      0.5904961 0.1556782      0.7240577 0.3364351      1.020376  7.218859 3.012036  8.742127 3.606795  -1.523269      4.699077 
1 1 1 3  44 3  f 41.96290 0.9488537 17.78499       0.7962763 17.80913       1.119887  17.76031       1.132428  41.99432 1.333379  41.93148 1.350331  0.6283569E-01  1.897707 
1 1 1 3  44 4  o 44.92373 0.9733422 20.34666       0.8720532 21.29044       1.292729  19.55853       1.181325  45.86411 1.409304  43.98336 1.342923  1.880749       1.946684 
1 1 1 3  44 5  o 9.812260 2.515611  0.9247941      0.6369057 0.8797699      0.9278523 0.9649118      0.8758379 9.738386 3.600419  9.886132 3.514282  -0.1477461     5.031222 
1 1 1 3  44 6  o 48.74236 1.129923  24.06725       1.074022  25.06951       1.736537  23.44635       1.366794  49.45566 1.755651  48.02907 1.422882  1.426590       2.259846 
1 1 1 3  44 7  o 18.61177 2.163660  4.019740       0.7429122 3.135452       1.165182  4.625471       0.9643541 16.31081 3.661914  20.91272 2.305664  -4.601904      4.327320 
1 1 1 3  44 8  o 30.00298 1.522399  9.205707       0.9018830 8.129396       1.167252  10.80011       1.420677  27.91316 2.090864  32.09281 2.213388  -4.179647      3.044798 
1 1 1 3  45 0  o 55.18196 1.309626  30.88039       1.414825  30.88231       2.224197  30.87908       1.833620  55.10878 2.023962  55.25515 1.662547  0.000000       0.000000 
1 1 1 3  45 1  o 47.28227 0.8174930 22.50295       0.7712743 21.94150       1.050307  23.16005       1.136248  46.65381 1.125639  47.91074 1.185797  -1.256931      1.634986 
1 1 1 3  45 2  o 20.70697 1.433808  4.460104       0.5830221 4.770697       0.7732413 4.050879       0.8875663 21.61400 1.788751  19.79994 2.241336  1.814058       2.867615 
1 1 1 3  45 3  o 23.40997 2.217478  5.266687       0.8971589 4.720423       1.016439  7.192981       1.908715  21.28352 2.387855  25.53642 3.737242  -4.252892      4.434955 
1 1 1 3  45 4  f 18.82151 2.361979  3.950201       0.8473364 3.716167       1.325770  4.111818       1.101724  17.98276 3.803300  19.66025 2.801908  -1.677486      4.723958 
1 1 1 3  45 5  o 37.66035 1.276094  14.51390       0.9169176 14.90067       1.555650  14.30801       1.135034  37.88326 2.053215  37.43744 1.515908  0.4458275      2.552189 
1 1 1 3  45 6  o 18.50376 1.938006  3.676950       0.7058666 3.676980       1.096248  3.676928       0.9225621 18.38709 2.981027  18.62042 2.477286  -0.2333298     3.876012 
1 1 1 3  45 7  o 20.04204 1.912264  4.382386       0.7483745 3.994176       1.154813  4.663465       0.9826353 19.08625 3.025248  20.99784 2.339849  -1.911585      3.824529 
1 1 1 3  46 0  o 34.30960 1.361257  12.05234       0.9271030 11.97290       1.282818  12.13920       1.341385  34.20599 1.887203  34.41320 1.962281  0.000000       0.000000 
1 1 1 3  46 1  o 28.16049 1.066815  8.081502       0.6003917 8.383191       0.8456212 7.774823       0.8525861 28.70271 1.473069  27.61828 1.543518  1.084431       2.133631 
1 1 1 3  46 2  o 26.70073 1.295377  7.360555       0.6887174 7.712584       0.9466853 6.964759       1.003810  27.42330 1.726060  25.97817 1.932026  1.445133       2.590755 
1 1 1 3  46 3  o 45.17244 1.142700  21.16133       1.014267  19.73581       1.555359  22.21606       1.337865  43.70893 1.779223  46.63595 1.434371  -2.927017      2.285401 
1 1 1 3  46 4  o 46.67728 1.169117  22.33358       1.051172  22.56915       1.739438  22.19806       1.319335  46.70393 1.862196  46.65062 1.414059  0.5331421E-01  2.338234 
1 1 1 3  46 5  o 72.17220 1.176547  52.79716       1.610645  55.76154       2.785629  51.30843       1.974081  73.38599 1.897930  70.95841 1.391012  2.427582       2.353094 
1 1 1 3  46 6  o 76.43809 1.882670  60.68317       2.878154  60.68317       2.878154  ?              ?         76.43809 1.882670  ?        ?         ?              ?        
1 1 1 3  47 0  o 74.21527 1.253635  55.93510       1.857569  58.27480       2.665955  53.72734       2.589703  75.73215 1.762241  72.69839 1.783510  0.000000       0.000000 
1 1 1 3  47 1  o 46.17358 0.9573158 21.49080       0.8648328 20.78399       1.105396  22.60618       1.388600  45.27609 1.220728  47.07106 1.475004  -1.794964      1.914632 
1 1 1 3  47 2  o 8.479264 2.213281  0.5512391      0.5331511 1.140240       0.7691133 0.6391712E-02  0.7397242 10.17442 3.306257  6.784105 2.943317  3.390318       4.426562 
1 1 1 3  47 3  o 11.89734 2.777040  1.668885       0.7783250 1.291757       1.220779  1.927175       1.010290  11.02100 4.118781  12.77368 3.726051  -1.752674      5.554080 
1 1 1 3  47 4  o 23.11550 1.787472  5.792576       0.7953861 5.376281       1.281024  6.053752       1.014665  22.20281 2.884823  24.02820 2.111404  -1.825390      3.574945 
1 1 1 4  0  0  o 261.6135 4.728091  685.2712       24.67784  667.4700       33.98952  705.1157       35.88721  258.0271 6.595976  265.1998 6.775876  0.000000       0.000000 
1 1 1 4  0  1  o 319.2321 4.982190  1029.821       30.37514  994.2968       50.61550  1049.816       37.97304  314.7571 8.052086  323.7072 5.869648  0.000000       0.000000 
1 1 1 4  0  2  o 165.7704 2.130519  275.1168       7.058174  276.7610       10.02214  273.4986       9.941875  166.2621 3.016176  165.2787 3.009838  0.000000       0.000000 
1 1 1 4  0  3  o 85.79410 1.166119  73.56317       1.997028  76.35537       2.909762  71.07676       2.745811  87.33105 1.667294  84.25715 1.630786  0.000000       0.000000 
1 1 1 4  0  4  f 80.19615 1.411595  63.58084       2.088349  66.68229       3.802180  62.24102       2.499048  81.55084 2.335400  78.84146 1.586288  0.000000       0.000000 
1 1 1 4  0  5  o 87.65260 1.803752  76.90187       3.152653  80.30212       4.592731  73.87194       4.335435  89.48390 2.570919  85.82130 2.530703  0.000000       0.000000 
1 1 1 4  0  6  o 227.3437 2.928427  515.4052       13.25932  491.8076       17.87737  544.2571       19.76782  221.5891 4.036895  233.0983 4.243374  0.000000       0.000000 
1 1 1 4  0  7  o 47.33981 1.651242  22.50854       1.552456  21.47003       2.118658  23.71268       2.281368  46.15989 2.307167  48.51974 2.362917  0.000000       0.000000 
1 1 1 4  0  8  o 296.6718 4.724469  865.2514       25.69716  925.6957       47.54121  840.3024       30.54355  303.7113 7.838280  289.6324 5.276722  0.000000       0.000000 
1 1 1 4  0  9  o 113.4454 2.200839  131.2402       4.689855  135.8883       5.788915  122.3634       8.000013  116.4783 2.487502  110.4126 3.631404  0.000000       0.000000 
1 1 1 4  0  10 o 83.59281 1.603420  70.12113       2.672920  71.75017       3.715527  68.37376       3.848118  84.60849 2.199008  82.57713 2.334134  0.000000       0.000000 
1 1 1 4  0  11 o 241.2443 3.148834  582.9846       15.16988  599.0308       21.97602  568.3787       20.96646  244.4083 4.499164  238.0804 4.406602  0.000000       0.000000 
1 1 1 4  0  12 o 13.89147 5.228130  2.324227       2.354116  -1.441853      3.859531  4.555447       2.970716  10.10080 6.817089  17.68215 7.928474  0.000000       0.000000 
1 1 1 4  0  13 o 56.46652 1.971616  32.12542       2.136558  32.02753       2.687988  32.29337       3.521023  56.41320 2.391694  56.51984 3.135104  0.000000       0.000000 
1 1 1 4  0  14 o 156.1974 2.223305  244.9398       6.937007  250.7187       9.777797  239.0831       9.843350  158.0639 3.095635  154.3309 3.192082  0.000000       0.000000 
1 1 1 4  0  15 o 179.6748 3.069393  318.1881       10.06287  308.4063       11.91770  342.4831       18.78201  175.2132 3.403780  184.1365 5.108717  0.000000       0.000000 
1 1 1 4  0  16 o 154.0276 2.718590  239.0185       8.122141  239.3487       13.15604  238.8151       10.32467  153.9722 4.279518  154.0829 3.353900  0.000000       0.000000 
1 1 1 4  0  17 o 15.89978 5.736547  1.537269       2.301655  -0.5473179     2.651586  7.908566       4.635639  8.721391 5.818099  23.07818 9.888459  0.000000       0.000000 
1 1 1 4  0  18 o 9.685306 4.828363  -1.994185      2.520780  -1.600779      2.765397  -3.927415      6.130254  7.950105 5.492144  11.42051 7.942842  0.000000       0.000000 
1 1 1 4  0  19 o 16.84337 6.255547  3.460533       2.557205  1.865945       2.971580  8.012055       5.020436  11.87782 7.128871  21.80892 10.28137  0.000000       0.000000 
1 1 1 4  0  20 o 27.59856 5.920128  10.80035       2.911861  12.35860       3.808090  8.606584       4.518405  32.16080 6.717344  23.03632 9.750332  0.000000       0.000000 
1 1 1 4  0  21 o 10.80151 4.920549  1.087640       2.489638  -1.400916      4.249779  2.387959       3.071975  9.630433 6.690706  11.97259 7.216763  0.000000       0.000000 
1 1 1 4  0  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 4  1  0  o 98.81030 1.577282  96.25987       2.877734  93.87199       3.442499  101.7999       5.243537  96.83453 1.778856  100.7861 2.605177  0.000000       0.000000 
1 1 1 4  1  1  o 134.7136 1.221496  181.5046       3.291038  181.3265       4.650705  181.6833       4.657765  134.6474 1.726994  134.7798 1.727917  -0.1324310     2.442991 
1 1 1 4  1  2  o 182.5388 1.651869  333.2750       6.030444  334.8325       8.566260  331.7449       8.490910  182.9614 2.341002  182.1161 2.331180  0.8453369      3.303739 
1 1 1 4  1  3  o 98.79889 0.9249465 97.61967       1.827665  97.70923       2.589310  97.53073       2.580131  98.84404 1.309796  98.75374 1.306346  0.9030151E-01  1.849893 
1 1 1 4  1  4  o 285.7363 2.581541  817.1824       14.75156  810.4905       20.69988  824.0881       21.02769  284.5489 3.637316  286.9237 3.664335  -2.374847      5.163082 
1 1 1 4  1  5  o 215.0255 1.953021  462.6708       8.397703  467.8524       12.00367  457.7036       11.75260  216.2035 2.776012  213.8475 2.747893  2.355942       3.906042 
1 1 1 4  1  6  o 145.8978 1.355875  212.8437       3.955343  216.1185       5.673098  209.7461       5.517547  146.9891 1.929768  144.8064 1.905146  2.182724       2.711750 
1 1 1 4  1  7  o 248.7701 2.618514  613.9251       12.93505  576.7761       17.10858  663.4961       19.76305  240.0700 3.563248  257.4701 3.837931  -17.40016      5.237027 
1 1 1 4  1  8  o 156.8916 2.157876  176.7766       5.258955  375.7657       13.99236  144.0437       5.675035  193.7822 3.610332  120.0010 2.364577  73.78114       4.315753 
1 1 1 4  1  9  o 206.3164 2.082387  420.1660       8.369330  401.8061       10.58572  450.7773       13.66865  200.3992 2.641158  212.2336 3.220190  -11.83440      4.164773 
1 1 1 4  1  10 o 68.57485 1.173035  46.89981       1.606419  44.06287       2.204212  50.11361       2.346056  66.36962 1.660558  70.78008 1.657286  -4.410461      2.346071 
1 1 1 4  1  11 o 112.5289 1.233462  126.5866       2.774477  129.9049       4.005718  123.5269       3.846527  113.9446 1.757748  111.1131 1.730906  2.831459       2.466924 
1 1 1 4  1  12 o 98.88191 1.320049  98.23989       2.580873  100.5324       3.424643  95.22647       3.926404  100.2292 1.708405  97.53460 2.012826  2.694618       2.640098 
1 1 1 4  1  13 o 94.88210 1.284037  90.25078       2.419353  89.09800       3.632686  91.16967       3.243292  94.33002 1.925519  95.43418 1.699230  -1.104156      2.568074 
1 1 1 4  1  14 f 26.02643 3.097017  7.166320       1.527289  8.313197       2.043438  5.714787       2.298883  28.74290 3.554683  23.30996 5.072503  5.432938       6.194034 
1 1 1 4  1  15 o 70.54152 1.501460  49.17002       2.102687  42.77025       2.791131  57.56844       3.197397  65.30991 2.136836  75.77313 2.109849  -10.46323      3.002920 
1 1 1 4  1  16 o 58.66621 1.738404  34.85055       2.017997  36.80029       2.712404  32.43340       3.020083  60.54212 2.240097  56.79031 2.658978  3.751804       3.476808 
1 1 1 4  1  17 o 67.73864 1.477549  46.07505       1.999934  43.41230       2.781772  48.92385       2.877316  65.71054 2.116686  69.76674 2.062097  -4.056198      2.955098 
1 1 1 4  1  18 o 72.15703 1.562899  52.50288       2.254041  55.15662       3.242201  50.02039       3.135850  73.92522 2.192892  70.38884 2.227519  3.536385       3.125799 
1 1 1 4  1  19 o 21.83949 3.968941  5.431170       1.761878  4.343833       2.458158  6.579892       2.526594  19.53923 5.842643  24.13974 5.373407  -4.600510      7.937883 
1 1 1 4  1  20 o 22.68283 4.005117  6.233131       1.840014  7.398619       2.425865  4.654230       2.823515  25.60155 4.912993  19.76411 6.326639  5.837444       8.010235 
1 1 1 4  1  21 o 20.24918 4.256953  5.827052       2.033121  3.106591       3.357237  7.402577       2.554897  16.17916 6.586217  24.31921 5.395215  -8.140051      8.513906 
1 1 1 4  1  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 4  2  0  o 70.47331 0.9293886 49.62661       1.307148  51.41984       1.909901  48.04650       1.792821  71.66881 1.333480  69.27781 1.294946  0.000000       0.000000 
1 1 1 4  2  1  o 158.9102 2.048565  231.4791       6.084764  313.9526       11.31987  197.9662       7.215893  177.1426 3.195128  140.6777 2.564690  36.46490       4.097130 
1 1 1 4  2  2  o 131.3653 1.197543  172.5907       3.146313  172.6107       4.448639  172.5708       4.450478  131.3729 1.693134  131.3577 1.694030  0.1519775E-01  2.395087 
1 1 1 4  2  3  o 42.65257 0.6152533 18.18056       0.5130806 18.25234       0.8174368 18.13390       0.6590804 42.72183 0.9566969 42.58331 0.7738717 0.1385193      1.230507 
1 1 1 4  2  4  o 199.9582 1.815914  400.0367       7.262057  401.3880       10.29978  398.7009       10.24067  200.2938 2.571167  199.6226 2.565009  0.6712799      3.631828 
1 1 1 4  2  5  o 75.30893 1.007014  55.22332       1.378604  60.32170       2.606825  53.24379       1.624335  77.65465 1.678473  72.96322 1.113119  4.691429       2.014027 
1 1 1 4  2  6  o 245.2240 2.226577  601.6348       10.91790  594.7983       15.25370  608.8163       15.63382  243.7971 3.128359  246.6509 3.169220  -2.853806      4.453155 
1 1 1 4  2  7  o 317.5997 3.120931  999.8730       19.38847  964.1816       24.74481  1056.629       31.20400  310.3652 3.986402  324.8342 4.803065  -14.46899      6.241862 
1 1 1 4  2  8  o 320.4747 3.143403  1027.443       19.91763  1023.915       26.23754  1032.241       30.59814  319.8498 4.101542  321.0996 4.764587  -1.249847      6.286806 
1 1 1 4  2  9  o 192.0428 2.191833  372.3995       8.060252  357.3158       13.36829  381.0150       10.10325  188.9388 3.537730  195.1468 2.588629  -6.207932      4.383667 
1 1 1 4  2  10 o 79.46221 1.277497  63.06194       1.994411  63.71730       3.136143  62.61691       2.584319  79.80559 1.964865  79.11884 1.633188  0.6867523      2.554995 
1 1 1 4  2  11 o 152.8062 1.492626  233.6832       4.561622  233.5583       6.461485  233.8072       6.440780  152.7652 2.114841  152.8471 2.106936  -0.8183289E-01 2.985253 
1 1 1 4  2  12 o 242.9423 2.243685  591.6917       10.90172  592.0270       15.42477  591.3571       15.40996  243.0109 3.173677  242.8737 3.172422  0.1372681      4.487370 
1 1 1 4  2  13 o 62.72956 1.412563  39.41743       1.771606  38.36814       2.510715  40.45794       2.500177  61.89651 2.028156  63.56261 1.966704  -1.666096      2.825127 
1 1 1 4  2  14 o 23.63984 3.277819  5.745356       1.486217  4.966015       1.965672  6.785483       2.270862  21.75352 4.653450  25.52614 4.617553  -3.772619      6.555638 
1 1 1 4  2  15 o 211.7636 2.333902  451.1559       9.882610  440.4676       13.81433  462.3600       14.14374  209.1953 3.301779  214.3320 3.299493  -5.136703      4.667804 
1 1 1 4  2  16 o 57.73375 1.832213  33.59159       2.092068  34.07679       2.771487  32.94894       3.189650  58.24370 2.379216  57.22379 2.786996  1.019913       3.664426 
1 1 1 4  2  17 o 31.12566 2.644276  9.866238       1.638071  11.10999       2.339512  8.670085       2.294313  33.08025 3.536117  29.17107 3.932514  3.909174       5.288553 
1 1 1 4  2  18 o 16.39387 4.110523  2.575841       1.696261  2.935006       2.350163  2.185275       2.450746  17.02618 5.779512  15.76156 5.846609  1.264620       8.221045 
1 1 1 4  2  19 o 45.79370 2.144024  21.84326       1.939289  23.87682       2.633989  19.43602       2.865789  48.27540 2.728086  43.31200 3.308308  4.963402       4.288048 
1 1 1 4  2  20 o 21.13209 4.281288  5.392042       1.920903  6.038841       2.564753  4.565680       2.898982  22.66644 5.666980  19.59775 6.418959  3.068691       8.562575 
1 1 1 4  2  21 o 11.39978 3.674896  -0.7826228     1.956844  -3.418536      3.144618  0.8831469      2.499826  10.21723 4.948718  12.58233 5.434118  -2.365106      7.349792 
1 1 1 4  2  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 4  3  0  o 268.1517 3.424053  713.2929       18.21265  774.7125       27.88796  667.6176       24.04938  278.1152 5.017389  258.1883 4.660726  0.000000       0.000000 
1 1 1 4  3  1  o 256.5212 2.495536  660.2419       12.73749  678.5266       17.30299  638.6117       18.81947  260.4175 3.322163  252.6248 3.724786  7.792664       4.991072 
1 1 1 4  3  2  o 605.8844 5.896935  3691.159       71.01275  3597.549       105.7717  3767.980       95.81872  598.7602 8.832562  613.0086 7.815446  -14.24841      11.79387 
1 1 1 4  3  3  o 238.3378 2.156062  568.3113       10.27739  566.9220       14.51443  569.7084       14.55451  238.0457 3.048665  238.6299 3.049599  -0.5842438     4.312124 
1 1 1 4  3  4  o 365.7198 3.816247  1340.901       27.91354  1340.023       39.46579  1341.780       39.48563  365.6000 5.397401  365.8398 5.396574  -0.2397766     7.632493 
1 1 1 4  3  5  o 207.0553 1.883912  429.0536       7.801474  429.0680       11.02756  429.0394       11.03835  207.0588 2.662904  207.0518 2.665602  0.7064819E-02  3.767823 
1 1 1 4  3  6  o 185.9481 1.701893  345.4034       6.322110  335.8799       8.694597  356.0878       9.209206  183.2334 2.372547  188.6628 2.440653  -5.429337      3.403787 
1 1 1 4  3  7  o 254.5952 2.316594  645.3502       11.75043  613.8474       15.80234  684.3113       17.57370  247.6847 3.190012  261.5058 3.360097  -13.82117      4.633187 
1 1 1 4  3  8  o 177.6188 1.914879  315.3155       6.798335  323.6592       9.823197  307.6456       9.418180  179.8714 2.730617  175.3663 2.685287  4.505081       3.829757 
1 1 1 4  3  9  o 224.2879 2.071910  503.1995       9.291402  510.6362       13.33463  496.1815       12.95371  225.8970 2.951484  222.6789 2.908606  3.218048       4.143820 
1 1 1 4  3  10 o 160.7085 1.550994  258.3612       4.984309  255.5708       6.971883  261.2784       7.128479  159.8216 2.181146  161.5953 2.205658  -1.773743      3.101987 
1 1 1 4  3  11 f 96.44351 1.170328  93.07227       2.256673  92.51452       3.227597  93.60569       3.156428  96.16013 1.678241  96.72689 1.631618  -0.5667572     2.340656 
1 1 1 4  3  12 o 78.24527 1.231470  61.28148       1.918735  61.40041       2.596501  61.13841       2.847892  78.33170 1.657376  78.15885 1.821861  0.1728439      2.462940 
1 1 1 4  3  13 o 119.5391 1.293418  143.0459       3.091883  141.6119       4.330803  144.5367       4.415596  118.9288 1.820755  120.1494 1.837545  -1.220566      2.586835 
1 1 1 4  3  14 o 70.97312 1.489658  50.46114       2.114012  49.18550       2.953387  51.80145       3.027313  70.05363 2.107947  71.89261 2.105441  -1.838974      2.979316 
1 1 1 4  3  15 o 56.50317 1.830067  30.55478       1.952723  36.57994       3.498403  27.82802       2.353465  60.33169 2.899308  52.67466 2.233963  7.657036       3.660134 
1 1 1 4  3  16 o 133.9094 1.486685  179.9068       3.981023  182.3843       5.690709  177.5322       5.571227  134.8102 2.110637  133.0085 2.094312  1.801712       2.973371 
1 1 1 4  3  17 o 116.2186 1.548817  136.4056       3.562778  139.8559       4.745718  131.9496       5.393221  117.9634 2.011522  114.4738 2.355657  3.489540       3.097634 
1 1 1 4  3  18 o 85.76977 1.646716  73.78336       2.736592  76.54871       4.498645  72.15894       3.447909  86.93175 2.587458  84.60779 2.037584  2.323959       3.293431 
1 1 1 4  3  19 o 52.45152 2.326444  30.44908       2.228486  34.74503       2.784460  22.79433       3.716866  58.39016 2.384357  46.51287 3.995524  11.87728       4.652889 
1 1 1 4  3  20 o 58.64291 1.890111  35.17476       2.162775  34.28410       2.756315  36.60170       3.488773  57.86143 2.381824  59.42439 2.935472  -1.562954      3.780223 
1 1 1 4  3  21 o 20.32958 4.343695  5.757185       2.164882  2.615502       3.233816  8.308655       2.914268  15.42622 6.396446  25.23294 5.878455  -9.806724      8.687390 
1 1 1 4  3  22 o 15.21781 6.249766  3.230028       3.049787  3.230028       3.049787  ?              ?         15.21781 6.249766  ?        ?         ?              ?        
1 1 1 4  4  0  o 164.5760 2.112740  271.0765       6.946460  267.7057       9.670712  274.6695       9.984353  163.5202 2.959202  165.6317 3.016255  0.000000       0.000000 
1 1 1 4  4  1  o 115.4139 1.367813  133.2381       3.094875  133.2861       3.999425  133.1665       4.886181  115.4417 1.732226  115.3861 2.117319  0.5568695E-01  2.735626 
1 1 1 4  4  2  o 36.11165 0.5286711 13.04507       0.3732974 13.02066       0.5937348 13.06102       0.4800476 36.08361 0.8227208 36.13968 0.6641560 -0.5606461E-01 1.057342 
1 1 1 4  4  3  f 551.5798 5.382668  3044.577       58.56825  3007.098       76.52927  3097.560       90.99148  547.6315 6.987297  555.5281 8.189638  -7.896606      10.76534 
1 1 1 4  4  4  o 197.8769 1.799359  391.5580       7.117550  384.5412       9.881389  399.1239       10.26080  196.0369 2.520289  199.7169 2.568836  -3.680084      3.598718 
1 1 1 4  4  5  o 170.3711 1.560151  290.4068       5.316052  289.6836       7.500294  291.1369       7.535899  170.1581 2.203920  170.5842 2.208851  -0.4261169     3.120302 
1 1 1 4  4  6  o 276.8493 2.507542  766.7988       13.87985  755.0565       19.33746  779.2770       19.93428  274.6658 3.520180  279.0328 3.572031  -4.367035      5.015085 
1 1 1 4  4  7  o 153.3796 1.558933  234.7457       4.713335  238.6706       7.341499  231.9936       6.147608  154.4641 2.376442  152.2952 2.018320  2.168930       3.117867 
1 1 1 4  4  8  o 174.0306 1.762964  301.9812       6.042618  297.4720       7.859134  308.5012       9.450298  172.4512 2.278655  175.6100 2.690707  -3.158798      3.525928 
1 1 1 4  4  9  o 195.3881 1.825913  381.7079       7.132185  390.4270       10.27169  373.5906       9.910852  197.5405 2.599895  193.2357 2.564446  4.304825       3.651827 
1 1 1 4  4  10 o 132.0663 1.338170  174.0560       3.528352  167.5540       4.819481  181.5660       5.179651  129.4159 1.862012  134.7168 1.922423  -5.300812      2.676340 
1 1 1 4  4  11 o 110.9834 1.501348  126.4507       3.209812  110.0425       5.094343  137.2531       4.133503  104.8449 2.429467  117.1219 1.764616  -12.27700      3.002695 
1 1 1 4  4  12 o 191.4461 1.949166  367.8481       7.408332  372.7108       9.930457  361.7452       11.12492  192.8985 2.574011  189.9938 2.927706  2.904694       3.898333 
1 1 1 4  4  13 o 91.99213 1.194537  84.71218       2.197434  84.93707       3.136630  84.49543       3.079443  92.11124 1.702632  91.87301 1.675923  0.2382278      2.389074 
1 1 1 4  4  14 o 70.86760 1.297058  49.69429       1.826558  56.12596       2.780150  44.80959       2.422843  74.85130 1.857116  66.88390 1.811230  7.967392       2.594115 
1 1 1 4  4  15 o 96.51186 1.327801  93.33743       2.562582  93.33872       3.655981  93.33618       3.592919  96.51079 1.894079  96.51292 1.861367  -0.2136230E-02 2.655602 
1 1 1 4  4  16 o 51.80683 2.039253  26.81769       2.014123  26.36876       2.486799  27.67371       3.433954  51.23083 2.427053  52.38283 3.277747  -1.151993      4.078506 
1 1 1 4  4  17 o 41.42327 2.370241  17.45395       1.957474  18.86034       2.751937  16.01364       2.784929  43.14491 3.189179  39.70164 3.507323  3.443268       4.740483 
1 1 1 4  4  18 o 42.68686 2.734436  18.86465       2.163592  18.42616       3.833804  19.06957       2.620826  42.08782 4.554530  43.28590 3.027344  -1.198078      5.468871 
1 1 1 4  4  19 o 39.24741 2.765240  16.62254       2.035220  17.58803       2.529742  14.85102       3.426703  41.28144 3.064019  37.21338 4.604128  4.068066       5.530480 
1 1 1 4  4  20 o 55.09033 1.844312  30.70754       1.991192  28.77342       2.540175  33.79017       3.206881  52.99837 2.396465  57.18230 2.804086  -4.183933      3.688623 
1 1 1 4  4  21 o 39.28857 3.967833  0.000000       0.000000  ?              ?         17.40072       3.117810  ?        ?         39.28857 3.967833  ?              ?        
1 1 1 4  4  22 o 11.36344 5.336996  -0.7667429     3.122491  -0.7667429     3.122491  ?              ?         11.36344 5.336996  ?        ?         ?              ?        
1 1 1 4  5  0  o 180.8993 2.817519  331.9105       9.823335  344.3532       12.49013  311.7328       15.90552  185.4523 3.369961  176.3463 4.516304  0.000000       0.000000 
1 1 1 4  5  1  o 353.0046 4.101062  1252.304       28.52929  1221.860       44.01183  1274.366       37.46684  349.2442 6.301010  356.7649 5.250915  -7.520660      8.202124 
1 1 1 4  5  2  o 182.3357 1.655434  332.4677       6.035606  328.8886       8.432458  336.2274       8.642696  181.3300 2.325169  183.3413 2.356997  -2.011292      3.310867 
1 1 1 4  5  3  f 192.4302 2.131145  372.4175       7.797706  376.7632       9.663826  364.3084       13.20095  194.0652 2.489840  190.7953 3.459454  3.269943       4.262290 
1 1 1 4  5  4  o 216.8698 1.966797  470.7083       8.530640  472.2940       12.10502  469.1439       12.02368  217.2323 2.786193  216.5072 2.776740  0.7250519      3.933593 
1 1 1 4  5  5  o 267.3658 2.622357  710.8562       13.75522  691.4483       17.68975  740.5365       21.87598  262.8127 3.365468  271.9190 4.022517  -9.106354      5.244713 
1 1 1 4  5  6  o 221.0927 2.172799  489.5385       9.520459  486.0160       14.44555  492.2435       12.65864  220.3794 3.277428  221.8059 2.853539  -1.426468      4.345598 
1 1 1 4  5  7  o 302.9136 2.962871  920.2288       17.81587  903.8022       26.75911  933.3079       23.87733  300.4611 4.453007  305.3662 3.909623  -4.905090      5.925742 
1 1 1 4  5  8  o 307.2754 3.013045  944.6758       18.31404  942.5068       24.16461  947.6030       28.07240  306.8819 3.937119  307.6689 4.562111  -0.7870178     6.026090 
1 1 1 4  5  9  o 392.7501 3.849242  1543.018       29.83788  1527.673       39.05919  1564.522       46.23752  390.4794 5.001441  395.0208 5.852543  -4.541382      7.698485 
1 1 1 4  5  10 o 175.6288 2.035392  308.3522       6.721469  307.5520       8.204292  309.9855       11.72175  175.3129 2.339899  175.9447 3.331089  -0.6317902     4.070784 
1 1 1 4  5  11 o 78.23763 1.374650  61.52533       2.034601  60.41321       3.484383  62.10070       2.506249  77.68974 2.242499  78.78553 1.590551  -1.095795      2.749301 
1 1 1 4  5  12 o 128.8598 1.458240  166.1467       3.695719  166.6721       5.781404  165.7835       4.805843  129.0195 2.240515  128.7001 1.867070  0.3194122      2.916481 
1 1 1 4  5  13 o 99.44403 1.209167  99.00524       2.404644  98.80145       3.423334  99.20373       3.378469  99.34216 1.723002  99.54590 1.696940  -0.2037354     2.418334 
1 1 1 4  5  14 o 34.92192 2.134535  12.28685       1.486469  13.12753       2.078603  11.40689       2.126587  36.15554 2.874530  33.68829 3.156270  2.467247       4.269071 
1 1 1 4  5  15 o 70.63052 1.380431  50.00226       1.949793  49.23934       2.761263  50.76095       2.753599  70.09173 1.969750  71.16933 1.934541  -1.077599      2.760863 
1 1 1 4  5  16 o 125.2566 1.587234  157.8673       3.936818  160.1043       5.233679  154.9521       5.974607  126.3178 2.071632  124.1955 2.405324  2.122284       3.174467 
1 1 1 4  5  17 o 133.8209 1.497642  180.0884       4.005890  182.9106       5.783787  177.4863       5.553589  134.8174 2.145045  132.8243 2.090577  1.993088       2.995284 
1 1 1 4  5  18 o 45.12523 2.024531  20.63805       1.824013  19.04906       2.515614  22.39950       2.648610  43.28772 2.905690  46.96273 2.819906  -3.675011      4.049062 
1 1 1 4  5  19 o 64.50983 1.818426  42.43201       2.291962  41.94548       2.936629  43.19023       3.666033  64.18844 2.287506  64.83121 2.827368  -0.6427765     3.636852 
1 1 1 4  5  20 o 36.65250 2.565177  14.37628       1.807925  14.96134       2.297895  13.42569       2.929042  37.94114 3.028236  35.36385 4.141295  2.577297       5.130355 
1 1 1 4  5  21 o 15.80986 4.836876  2.602936       2.778255  2.332025       3.636792  2.982612       4.305376  15.30268 6.580928  16.31703 7.090335  -1.014351      9.673752 
1 1 1 4  5  22 o 14.78485 6.379969  2.833421       3.440262  2.833421       3.440262  ?              ?         14.78485 6.379969  ?        ?         ?              ?        
1 1 1 4  6  0  o 11.42032 1.702608  1.596514       0.3117815 1.911584       0.3980988 1.096682       0.5014179 13.58312 1.497107  9.257522 3.058457  0.000000       0.000000 
1 1 1 4  6  1  o 130.5337 1.410073  170.6958       3.330287  171.0671       3.946026  169.7767       6.208510  130.7858 1.508583  130.2815 2.382729  0.5043335      2.820145 
1 1 1 4  6  2  o 166.8299 2.144067  278.2032       7.149190  271.8214       9.895100  285.1725       10.34057  164.8310 3.001590  168.8288 3.062442  -3.997849      4.288134 
1 1 1 4  6  3  o 345.6720 3.370002  1196.551       23.04765  1200.290       35.30133  1193.774       30.42760  346.0976 5.099911  345.2464 4.406650  0.8512573      6.740004 
1 1 1 4  6  4  o 449.2106 4.387565  2026.578       39.00175  2025.008       51.54144  2028.681       59.65811  449.1507 5.737656  449.2704 6.639443  -0.1197205     8.775130 
1 1 1 4  6  5  o 199.6262 1.966832  398.7540       7.772516  398.6604       10.28340  398.8786       11.87068  199.6083 2.575894  199.6441 2.972959  -0.3585815E-01 3.933664 
1 1 1 4  6  6  o 93.70367 1.027562  88.09732       1.910659  85.41730       2.863859  90.24709       2.564945  92.41441 1.549466  94.99295 1.350071  -2.578545      2.055125 
1 1 1 4  6  7  o 359.5278 3.515014  1293.050       24.97786  1303.194       38.45030  1285.643       32.85419  360.7092 5.329819  358.3465 4.584137  2.362732       7.030027 
1 1 1 4  6  8  o 372.7325 3.374935  1390.671       25.15494  1405.922       35.96426  1376.063       35.19706  374.7304 4.798684  370.7346 4.746934  3.995789       6.749870 
1 1 1 4  6  9  o 144.4908 1.640527  208.7716       4.739697  213.0374       6.793941  204.7269       6.615506  145.9279 2.327841  143.0537 2.312245  2.874207       3.281055 
1 1 1 4  6  10 o 143.9423 1.821843  205.7654       5.106371  200.5803       6.478162  214.2732       8.298143  141.5790 2.287826  146.3056 2.835895  -4.726532      3.643686 
1 1 1 4  6  11 o 182.9672 1.863686  336.0368       6.771284  327.9602       10.13543  342.5476       9.100101  180.9611 2.800445  184.9734 2.459840  -4.012360      3.727372 
1 1 1 4  6  12 o 172.3485 1.775971  297.8624       6.068810  295.0331       9.184576  300.0549       8.085317  171.6017 2.676132  173.0952 2.335511  -1.493546      3.551942 
1 1 1 4  6  13 f 57.27440 1.331574  32.82004       1.524559  33.80287       2.198298  31.90929       2.116151  58.09942 1.891842  56.44938 1.874379  1.650040       2.663149 
1 1 1 4  6  14 o 15.82740 3.388685  1.997062       1.409092  -0.6135333     1.991724  4.613077       1.993791  10.71182 4.732561  20.94298 4.851352  -10.23116      6.777370 
1 1 1 4  6  15 f 51.96133 1.556110  27.01498       1.614282  29.38948       2.340008  24.85878       2.229854  54.13760 2.161167  49.78506 2.239481  4.352539       3.112221 
1 1 1 4  6  16 o 98.28433 1.390908  96.77787       2.731434  99.58852       3.970003  94.25149       3.763893  99.63365 1.992300  96.93501 1.941452  2.698639       2.781815 
1 1 1 4  6  17 o 21.43541 3.842405  4.746024       1.744305  7.576885       2.618756  2.488480       2.338589  26.61029 5.102582  16.26053 5.746300  10.34976       7.684810 
1 1 1 4  6  18 o 94.60571 1.417998  90.17194       2.682001  86.99397       3.740961  93.53283       3.847109  92.88860 2.013682  96.32281 1.996987  -3.434212      2.835996 
1 1 1 4  6  19 o 31.35883 3.018730  11.12495       1.716156  14.29527       2.323271  7.317568       2.546017  37.18553 3.123892  25.53212 5.166453  11.65341       6.037461 
1 1 1 4  6  20 o 42.33006 2.504676  18.90092       2.117115  20.27549       3.020653  17.57374       2.968142  43.90538 3.439958  40.75475 3.641468  3.150635       5.009351 
1 1 1 4  6  21 o 16.84730 4.971637  3.392751       2.739325  2.263026       3.507449  5.159492       4.386230  15.15952 6.489133  18.53508 7.533914  -3.375566      9.943274 
1 1 1 4  7  0  o 159.9011 2.054386  255.8443       6.562378  260.7875       9.447854  251.2364       9.121934  161.3925 2.929134  158.4097 2.881350  0.000000       0.000000 
1 1 1 4  7  1  o 212.3676 2.073344  450.6177       8.702870  447.4326       11.44370  454.9864       13.40255  211.4858 2.705548  213.2495 3.142457  -1.763611      4.146689 
1 1 1 4  7  2  o 113.9444 1.485566  129.8676       3.385117  130.0717       4.822441  129.6695       4.752874  114.0324 2.114505  113.8564 2.087224  0.1760101      2.971133 
1 1 1 4  7  3  o 101.4964 1.345615  102.9968       2.730584  105.1043       3.924329  101.0188       3.801840  102.5021 1.914268  100.4906 1.891639  2.011475       2.691230 
1 1 1 4  7  4  o 153.6876 1.408185  236.2923       4.328256  235.0777       6.089823  237.5320       6.152820  153.2887 1.986390  154.0865 1.996547  -0.7977600     2.816371 
1 1 1 4  7  5  o 349.5230 3.416332  1219.965       23.53418  1201.546       30.66141  1246.376       36.71543  346.3726 4.426075  352.6734 5.205301  -6.300873      6.832664 
1 1 1 4  7  6  o 666.0715 7.790341  4475.966       101.8877  4436.266       159.6689  4503.238       132.3324  663.0960 12.03965  669.0471 9.889614  -5.951111      15.58068 
1 1 1 4  7  7  o 308.6517 3.018917  954.8444       18.48819  943.5021       27.87404  963.7535       24.70444  306.9930 4.539850  310.3103 3.980603  -3.317291      6.037834 
1 1 1 4  7  8  o 412.4022 3.729156  1703.002       30.75247  1683.079       42.99069  1723.880       44.00829  409.9364 5.243581  414.8680 5.303891  -4.931671      7.458311 
1 1 1 4  7  9  o 254.8340 2.519167  650.1614       12.70847  650.8286       16.81968  649.2740       19.40030  255.0045 3.297918  254.6634 3.809007  0.3410645      5.038333 
1 1 1 4  7  10 o 241.1282 2.563573  581.5027       12.34658  600.7751       18.02956  564.4841       16.94251  244.8772 3.681347  237.3793 3.568658  7.497925       5.127147 
1 1 1 4  7  11 o 188.7677 1.914972  356.1264       7.136674  361.3926       11.04980  352.3575       9.347901  189.9411 2.908745  187.5943 2.491520  2.346741       3.829944 
1 1 1 4  7  12 o 63.11311 1.201592  39.84873       1.512884  39.63237       2.064629  40.09962       2.223248  62.92995 1.640418  63.29626 1.756224  -0.3663101     2.403184 
1 1 1 4  7  13 o 13.07204 3.559345  0.7760493      1.319283  -0.3630365E-01 1.662712  2.156678       2.167619  10.50039 4.480428  15.64369 5.531863  -5.143306      7.118690 
1 1 1 4  7  14 f 56.82006 1.683311  32.21349       1.891802  33.44087       2.922951  31.32871       2.481702  57.73637 2.531291  55.90376 2.219620  1.832603       3.366622 
1 1 1 4  7  15 o 161.3561 1.741446  261.0552       5.563145  259.4689       7.352897  263.1790       8.507808  160.8245 2.286000  161.8877 2.627688  -1.063202      3.482893 
1 1 1 4  7  16 o 113.1171 1.379557  128.3463       3.120552  125.8793       4.368546  130.9166       4.459101  112.0078 1.950108  114.2265 1.951867  -2.218765      2.759114 
1 1 1 4  7  17 o 30.36087 3.061332  10.02043       1.714620  6.741620       2.485528  12.99748       2.368389  24.99760 5.147711  35.72414 3.314829  -10.72655      6.122665 
1 1 1 4  7  18 o 78.69733 1.483461  62.41158       2.327484  61.25309       3.155454  63.79400       3.446949  77.92290 2.024728  79.47176 2.168663  -1.548859      2.966921 
1 1 1 4  7  19 o 40.52798 2.288077  17.03043       1.854196  16.84665       2.640838  17.20911       2.604009  40.29396 3.276966  40.76199 3.194163  -0.4680367     4.576154 
1 1 1 4  7  20 o 15.79606 4.625031  1.864819       2.236911  2.205531       4.083143  1.718709       2.673866  16.93441 7.113965  14.65771 5.912288  2.276693       9.250061 
1 1 1 4  7  21 o 13.65478 4.390153  -0.7009359     2.728578  3.249443       4.063101  -3.945891      3.682498  16.46630 7.014272  10.84326 5.281454  5.623038       8.780306 
1 1 1 4  8  0  o 35.64454 0.8613296 12.77808       0.6109102 13.68580       0.8588436 11.84840       0.8691639 36.93854 1.165079  34.35053 1.268915  0.000000       0.000000 
1 1 1 4  8  1  o 340.9575 3.320228  1164.193       22.40848  1164.381       34.23143  1164.052       29.64240  340.9461 5.020066  340.9689 4.346789  -0.2279663E-01 6.640455 
1 1 1 4  8  2  o 155.2537 1.734648  241.4224       5.084452  240.3673       8.774537  241.9557       6.238560  154.9848 2.830773  155.5225 2.005677  -0.5377197     3.469297 
1 1 1 4  8  3  o 109.9081 1.026681  120.7338       2.255538  123.4744       3.256824  118.2078       3.126774  111.1055 1.465644  108.7107 1.438117  2.394836       2.053361 
1 1 1 4  8  4  o 260.6947 2.363821  680.3497       12.32452  678.3138       17.37223  682.4128       17.48734  260.3026 3.336931  261.0869 3.348952  -0.7843018     4.727641 
1 1 1 4  8  5  o 217.8908 2.139236  476.0120       9.257361  483.4647       12.43446  466.7445       13.86599  219.8167 2.828370  215.9648 3.210242  3.851959       4.278473 
1 1 1 4  8  6  o 295.5332 3.090706  874.3918       18.26802  872.4166       25.78387  876.3829       25.88621  295.1983 4.367212  295.8680 4.374621  -0.6697083     6.181412 
1 1 1 4  8  7  o 319.9543 3.130602  1023.883       19.80066  1019.086       26.06205  1030.432       30.45249  319.0930 4.083771  320.8157 4.746103  -1.722656      6.261204 
1 1 1 4  8  8  o 377.8358 3.418781  1429.695       25.83413  1436.072       36.68982  1423.424       36.38208  378.6702 4.844561  377.0013 4.825193  1.668884       6.837562 
1 1 1 4  8  9  o 357.4160 3.240428  1279.581       23.16004  1293.663       33.10620  1266.084       32.41135  359.3380 4.606555  355.4940 4.558635  3.844025       6.480857 
1 1 1 4  8  10 o 204.9907 2.348143  418.3743       8.975161  427.9755       15.97259  413.9440       10.85007  206.6371 3.864888  203.3442 2.667908  3.292892       4.696285 
1 1 1 4  8  11 o 66.15611 1.376232  43.96301       1.813573  41.47864       2.637726  46.19039       2.497567  64.37406 2.048749  67.93815 1.838119  -3.564087      2.752463 
1 1 1 4  8  12 o 13.62164 3.453858  1.586792       1.170739  1.716043       1.463433  1.357020       1.951211  13.52978 4.560666  13.71350 5.188147  -0.1837215     6.907716 
1 1 1 4  8  13 o 77.42638 1.299842  59.99780       1.971559  59.86992       2.542484  60.19067       3.122452  77.33351 1.643843  77.51926 2.013985  -0.1857452     2.599684 
1 1 1 4  8  14 o 174.5783 2.099975  305.3071       6.855264  308.2832       12.09231  303.8976       8.321729  175.0721 3.453522  174.0845 2.390141  0.9875793      4.199951 
1 1 1 4  8  15 o 120.5477 1.365328  145.6685       3.291364  144.9640       4.683672  146.3559       4.626244  120.2573 1.947355  120.8381 1.914232  -0.5808182     2.730655 
1 1 1 4  8  16 o 105.0462 1.360754  110.7732       2.858604  111.9325       4.032303  109.6018       4.053131  105.6019 1.909200  104.4905 1.939474  1.111435       2.721507 
1 1 1 4  8  17 o 22.23232 3.506171  5.207859       1.607285  2.798722       2.191014  8.014888       2.365036  16.61733 5.580386  27.84730 4.246437  -11.22997      7.012341 
1 1 1 4  8  18 o 63.41663 1.639155  40.76417       2.075497  42.14650       2.886327  39.28409       2.986634  64.55811 2.235449  62.27514 2.397934  2.282978       3.278311 
1 1 1 4  8  19 f 23.01521 3.834047  6.035942       1.754228  7.536653       2.539994  4.667294       2.425660  25.92722 5.079418  20.10320 5.744490  5.824020       7.668093 
1 1 1 4  8  20 o 24.72454 4.348766  7.409777       2.141505  8.319672       3.168403  6.644507       2.905709  26.14305 6.154728  23.30603 6.145436  2.837027       8.697532 
1 1 1 4  8  21 o 12.04055 4.054378  -1.750320      2.663393  -1.758232      3.669758  -1.741513      3.871551  11.89680 5.660926  12.18430 5.805672  -0.2874985     8.108755 
1 1 1 4  9  0  o 94.19861 1.235982  88.83470       2.326729  88.51238       3.279302  89.16146       3.301796  94.02654 1.745159  94.37067 1.750721  0.000000       0.000000 
1 1 1 4  9  1  o 177.5746 1.610138  315.4200       5.717487  312.6122       8.001721  318.3489       8.172480  176.7678 2.263342  178.3814 2.290733  -1.613556      3.220275 
1 1 1 4  9  2  o 123.5162 1.135265  152.5500       2.803436  154.5157       4.029575  150.7061       3.902780  124.2867 1.621080  122.7457 1.589783  1.541046       2.270531 
1 1 1 4  9  3  o 249.0400 2.253075  620.8964       11.22187  623.5588       15.93458  618.2766       15.80643  249.5692 3.192418  248.5109 3.180229  1.058243       4.506150 
1 1 1 4  9  4  o 332.1234 2.999630  1104.677       19.92449  1109.566       28.29302  1099.867       28.06336  332.8514 4.250098  331.3954 4.234121  1.456085       5.999259 
1 1 1 4  9  5  o 204.4556 2.006059  419.4721       8.164805  432.9347       11.13205  403.7981       12.01160  208.0224 2.675687  200.8889 2.989613  7.133514       4.012117 
1 1 1 4  9  6  o 518.2943 5.056707  2693.862       51.86739  2697.273       79.31856  2691.314       68.55594  518.4700 7.649292  518.1187 6.615852  0.3512573      10.11341 
1 1 1 4  9  7  o 211.9600 1.940856  448.5590       8.215193  464.7820       12.02460  434.3585       11.25011  215.5457 2.789339  208.3743 2.699495  7.171341       3.881711 
1 1 1 4  9  8  o 148.6155 1.430073  220.7583       4.248180  225.8667       6.135280  216.0534       5.888015  150.2653 2.041482  146.9656 2.003195  3.299713       2.860147 
1 1 1 4  9  9  o 196.8526 1.830917  387.5908       7.205807  394.5915       10.36103  381.0327       10.02822  198.5723 2.608880  195.1330 2.569587  3.439362       3.661834 
1 1 1 4  9  10 o 129.9920 1.627241  168.1367       3.936743  171.8388       7.029790  166.4453       4.751726  131.0074 2.682976  128.9766 1.842089  2.030777       3.254481 
1 1 1 4  9  11 o 49.38426 1.272689  24.43995       1.254509  26.21635       1.773991  22.66293       1.774295  51.18313 1.732984  47.58540 1.864328  3.597736       2.545378 
1 1 1 4  9  12 o 70.03992 1.135481  48.88765       1.586010  46.48917       2.146076  51.77406       2.354265  68.15619 1.574381  71.92365 1.636642  -3.767464      2.270963 
1 1 1 4  9  13 o 46.61336 1.786579  22.13261       1.559411  22.81787       1.913144  20.77601       2.691817  47.72837 2.004200  45.49834 2.958149  2.230030       3.573158 
1 1 1 4  9  14 o 148.0840 1.819672  218.4131       5.065867  224.6587       8.884405  215.4043       6.166551  149.5612 2.970158  146.6068 2.103092  2.954391       3.639345 
1 1 1 4  9  15 o 114.7707 1.344410  132.0357       3.085748  130.8013       4.376175  133.2563       4.351740  114.2352 1.915423  115.3062 1.887036  -1.070984      2.688819 
1 1 1 4  9  16 o 71.48717 1.457870  51.35964       2.083029  48.94437       2.929246  53.83045       2.962734  69.78046 2.098902  73.19389 2.023895  -3.413422      2.915740 
1 1 1 4  9  17 o 21.69667 4.694169  4.867398       1.988905  5.720033       4.115645  4.607607       2.271788  22.87572 7.648220  20.51763 5.444780  2.358088       9.388338 
1 1 1 4  9  18 f 28.54734 2.975782  8.505477       1.692779  8.928688       2.338842  8.039888       2.453148  29.35311 3.983978  27.74156 4.421431  1.611544       5.951565 
1 1 1 4  9  19 o 11.68229 3.757001  -1.021614      1.816803  -1.357654      2.230498  -0.3591524     3.131747  10.17553 4.693079  13.18906 5.868154  -3.013530      7.514002 
1 1 1 4  9  20 o 21.49548 4.552928  5.951565       2.178579  4.414473       3.373817  7.050855       2.853169  18.98552 6.882493  24.00544 5.962205  -5.019920      9.105856 
1 1 1 4  9  21 o 13.32840 4.215794  -0.8070859E-01 2.385008  -3.056969      3.104238  4.207444       3.726101  10.03245 4.876992  16.62435 6.877982  -6.591900      8.431588 
1 1 1 4  10 0  o 81.74997 1.561304  66.99292       2.548579  67.25924       3.615326  66.72984       3.593244  81.91161 2.210407  81.58833 2.205624  0.000000       0.000000 
1 1 1 4  10 1  o 183.7400 2.055508  333.2983       6.987780  326.0185       8.369769  350.0468       12.69520  180.5054 2.318426  186.9745 3.394900  -6.469116      4.111015 
1 1 1 4  10 2  o 147.8723 1.348580  218.7212       3.987688  220.4132       5.700263  217.0996       5.580529  148.4319 1.920161  147.3128 1.894109  1.119125       2.697159 
1 1 1 4  10 3  o 338.1409 2.895070  1146.656       19.50029  1128.288       28.77387  1162.257       26.51906  335.6076 4.286832  340.6742 3.892145  -5.066589      5.790140 
1 1 1 4  10 4  f 280.4065 2.747804  781.2547       15.10995  816.3902       24.07713  758.4265       19.40745  285.5415 4.216048  275.2715 3.525146  10.27002       5.495609 
1 1 1 4  10 5  o 308.8448 3.225452  954.5141       19.91418  972.8029       28.69132  937.5133       27.66263  311.6942 4.602479  305.9955 4.520105  5.698669       6.450904 
1 1 1 4  10 6  o 161.5087 1.929421  261.2839       6.118695  259.2379       9.595876  262.6858       7.942890  160.9687 2.980665  162.0486 2.450773  -1.079956      3.858841 
1 1 1 4  10 7  o 103.0521 1.143258  106.1602       2.337497  105.8073       3.112619  106.6166       3.539884  102.8566 1.513086  103.2475 1.714271  -0.3908920     2.286516 
1 1 1 4  10 8  o 19.67514 2.578649  4.015182       0.9809725 4.879536       1.370497  3.107089       1.404746  22.08146 3.103277  17.26883 4.119150  4.812624       5.157298 
1 1 1 4  10 9  o 103.0158 1.204982  106.5274       2.471184  101.6175       3.622991  110.7990       3.379287  100.7864 1.797361  105.2452 1.605435  -4.458771      2.409964 
1 1 1 4  10 10 o 320.8626 2.922063  1031.924       18.74097  1053.235       27.05774  1012.274       25.98241  324.0343 4.175137  317.6909 4.089260  6.343384       5.844126 
1 1 1 4  10 11 o 170.5382 1.617879  291.1688       5.517458  294.0192       7.881048  288.4286       7.726961  171.3555 2.299619  169.7209 2.276374  1.634628       3.235757 
1 1 1 4  10 12 o 56.88061 1.171748  32.38202       1.332789  32.31293       1.867556  32.45374       1.902628  56.81920 1.643420  56.94202 1.670671  -0.1228180     2.343496 
1 1 1 4  10 13 o 13.41391 3.941324  0.6493705      1.551630  0.8909798      1.773652  -0.1385206     3.202909  12.39744 4.880823  14.43039 6.189807  -2.032950      7.882648 
1 1 1 4  10 14 f 120.6700 1.446660  145.5974       3.446941  148.0562       5.336541  143.8372       4.515183  121.5216 2.195716  119.8183 1.884179  1.703308       2.893320 
1 1 1 4  10 15 o 33.47258 2.190001  11.41184       1.444068  12.28996       1.932063  10.30038       2.173661  34.97057 2.762412  31.97459 3.399045  2.995981       4.380003 
1 1 1 4  10 16 o 34.62904 2.418450  12.16397       1.674847  12.37371       2.380444  11.95836       2.356914  34.92640 3.407800  34.33167 3.432565  0.5947380      4.836900 
1 1 1 4  10 17 o 47.57095 1.969040  22.88556       1.870196  24.79492       2.722292  21.17899       2.573674  49.45227 2.752444  45.68963 2.816475  3.762646       3.938080 
1 1 1 4  10 18 o 60.72477 1.714646  37.32111       2.080280  39.78066       2.998320  35.03817       2.888664  62.66199 2.392455  58.78755 2.456867  3.874435       3.429291 
1 1 1 4  10 19 f 19.29615 4.127607  4.503268       1.802909  5.496474       2.248521  2.715043       3.017090  21.91137 5.201838  16.68092 6.410105  5.230450       8.255215 
1 1 1 4  10 20 o 16.86976 4.627739  3.146445       2.209594  3.201670       3.442863  3.107768       2.881275  17.10757 6.779543  16.63194 6.300926  0.4756279      9.255478 
1 1 1 4  10 21 o 15.69468 4.259502  2.889231       1.946774  6.058583       3.132699  0.8952289      2.484827  19.37422 6.669527  12.01514 5.300079  7.359087       8.519004 
1 1 1 4  11 0  o 112.6558 1.779686  129.4000       3.904537  139.1714       5.108603  115.6731       6.054920  117.8955 2.168218  107.4162 2.822756  0.000000       0.000000 
1 1 1 4  11 1  f 109.8702 1.013922  120.6085       2.226191  117.6065       3.074203  123.9185       3.228048  108.4345 1.417539  111.3058 1.450081  -2.871269      2.027844 
1 1 1 4  11 2  o 268.2354 2.619041  718.4177       13.85413  708.4828       18.08124  732.5430       21.56003  266.0241 3.398421  270.4466 3.986005  -4.422485      5.238082 
1 1 1 4  11 3  o 188.1335 1.762137  356.3245       6.480099  343.3384       10.21963  365.0565       8.380185  185.2386 2.758503  191.0285 2.193439  -5.789841      3.524275 
1 1 1 4  11 4  f 281.1414 2.548973  790.6055       14.32542  805.4450       20.65104  776.8409       19.88885  283.6805 3.639842  278.6024 3.569397  5.078125       5.097945 
1 1 1 4  11 5  o 310.1993 3.031989  964.2528       18.64598  970.7421       24.82876  955.8591       28.23774  311.4204 3.986373  308.9782 4.569535  2.442230       6.063978 
1 1 1 4  11 6  o 203.2842 2.275189  413.9799       8.738557  411.9095       15.05521  415.0319       10.73127  202.8822 3.710334  203.6862 2.634267  -0.8040009     4.550378 
1 1 1 4  11 7  o 394.2465 3.847863  1556.994       30.03353  1557.380       39.75344  1556.480       45.84192  394.3507 5.040366  394.1423 5.815402  0.2084351      7.695725 
1 1 1 4  11 8  o 139.1902 1.355016  193.7696       3.771668  195.2934       5.382519  192.2996       5.286662  139.7276 1.926075  138.6529 1.906438  1.074738       2.710032 
1 1 1 4  11 9  o 132.5600 1.422716  175.3245       3.715305  173.0556       4.837262  178.5882       5.801732  131.5227 1.838946  133.5974 2.171349  -2.074677      2.845431 
1 1 1 4  11 10 f 129.8818 1.496146  168.6644       3.884426  163.4330       5.389646  174.3189       5.603404  127.7885 2.108814  131.9751 2.122903  -4.186523      2.992292 
1 1 1 4  11 11 o 137.1501 1.359362  188.2513       3.728413  189.9436       5.315306  186.6120       5.231245  137.7564 1.929240  136.5439 1.915591  1.212555       2.718724 
1 1 1 4  11 12 f 111.6228 1.212729  124.7018       2.707082  126.9316       3.859682  122.5429       3.797852  112.6048 1.713818  110.6408 1.716298  1.963997       2.425459 
1 1 1 4  11 13 o 111.1510 1.485151  123.6792       3.298996  126.9795       4.780203  120.6778       4.558649  112.5627 2.123350  109.7392 2.077037  2.823502       2.970303 
1 1 1 4  11 14 o 49.97433 1.646005  25.18732       1.635041  26.61541       2.234093  23.54016       2.399334  51.51843 2.168246  48.43024 2.477103  3.088184       3.292010 
1 1 1 4  11 15 o 74.99158 1.344658  56.29456       2.013788  54.84753       2.760491  57.94064       2.944233  73.96671 1.866036  76.01646 1.936576  -2.049759      2.689316 
1 1 1 4  11 16 o 55.34574 1.805114  30.22089       1.911320  28.74217       2.353561  33.08500       3.275487  53.45504 2.201440  57.23643 2.861366  -3.781387      3.610229 
1 1 1 4  11 17 o 48.22640 1.893981  23.49037       1.824103  22.22832       2.499930  24.92734       2.667566  46.84749 2.668158  49.60532 2.688791  -2.757832      3.787963 
1 1 1 4  11 18 o 50.11976 1.942124  25.69879       1.936777  27.80847       2.690468  23.42965       2.790291  52.32032 2.571151  47.91921 2.911454  4.401108       3.884248 
1 1 1 4  11 19 o 12.66145 3.882990  0.3515076      1.730865  0.5523099      2.090655  -0.8602460E-01 3.086051  12.03169 5.074094  13.29120 5.879116  -1.259515      7.765979 
1 1 1 4  11 20 o 21.15739 4.946317  6.135610       2.526971  7.336812       3.298407  4.428773       3.931809  23.59045 6.685218  18.72432 7.291918  4.866127       9.892634 
1 1 1 4  11 21 o 10.49678 3.558754  -2.144765      2.060756  -1.133366      3.390332  -2.737389      2.595199  11.69812 5.513535  9.295431 4.501096  2.402690       7.117509 
1 1 1 4  12 0  o 255.4793 4.020535  652.1505       19.24194  661.8199       33.79095  647.5104       23.40775  256.7469 6.590219  254.2118 4.607366  0.000000       0.000000 
1 1 1 4  12 1  o 264.3645 2.390443  699.5021       12.63759  693.5912       17.71585  705.6262       18.03288  263.2288 3.365105  265.5002 3.396019  -2.271454      4.780887 
1 1 1 4  12 2  f 189.8466 1.783964  358.1078       6.499420  351.9469       8.085858  369.3555       10.92526  187.5682 2.155445  192.1251 2.843267  -4.556931      3.567928 
1 1 1 4  12 3  o 30.14210 0.8343287 9.031412       0.4797817 9.267951       0.8161544 8.906504       0.5930806 30.44144 1.340532  29.84276 0.9936759 0.5986805      1.668657 
1 1 1 4  12 4  o 184.9557 1.827503  340.0512       6.637354  353.4243       10.52082  331.2097       8.554593  187.9506 2.798826  181.9608 2.350670  5.989807       3.655007 
1 1 1 4  12 5  o 142.2503 1.610875  205.6041       4.435547  216.4018       5.690480  188.8869       7.080539  147.0904 1.934348  137.4102 2.576424  9.680176       3.221749 
1 1 1 4  12 6  o 244.6804 2.726742  599.0083       12.57651  599.5106       21.79961  598.7576       15.39721  244.7266 4.453870  244.6341 3.146987  0.9248352E-01  5.453484 
1 1 1 4  12 7  o 220.6184 2.178092  487.9710       9.548031  495.5470       12.84779  478.6253       14.26980  222.5436 2.886577  218.6931 3.262515  3.850479       4.356184 
1 1 1 4  12 8  o 328.8073 2.983017  1082.308       19.60908  1101.450       28.21194  1064.417       27.27466  331.6143 4.253728  326.0004 4.183224  5.613831       5.966034 
1 1 1 4  12 9  o 212.0467 2.266228  450.2378       9.609647  454.3819       13.72461  446.2521       13.45946  213.0021 3.221707  211.0913 3.188065  1.910812       4.532455 
1 1 1 4  12 10 o 144.1119 1.513757  207.4650       4.309621  205.3139       5.654723  210.4459       6.656540  143.2323 1.973969  144.9916 2.295492  -1.759293      3.027514 
1 1 1 4  12 11 o 105.1059 1.165388  110.5472       2.449723  111.4774       3.478196  109.6315       3.450830  105.5446 1.647738  104.6671 1.648479  0.8774796      2.330777 
1 1 1 4  12 12 o 130.0363 1.334489  169.1015       3.467193  164.5365       4.776175  174.1872       5.041259  128.1858 1.862990  131.8869 1.911206  -3.701111      2.668977 
1 1 1 4  12 13 o 154.5329 1.660875  239.5281       5.072282  239.1537       7.793000  239.8032       6.681234  154.3945 2.523730  154.6712 2.159818  -0.2767792     3.321750 
1 1 1 4  12 14 o 80.97227 1.319124  65.72909       2.125931  65.40056       3.161692  66.00021       2.872160  80.77916 1.956998  81.16539 1.769325  -0.3862305     2.638248 
1 1 1 4  12 15 o 77.58933 1.408381  60.66984       2.164784  62.63071       2.897246  58.19146       3.257207  79.03391 1.832913  76.14475 2.138826  2.889160       2.816761 
1 1 1 4  12 16 o 93.05927 1.354424  86.97836       2.520654  88.27251       3.568008  85.68893       3.561488  93.75297 1.902878  92.36556 1.927930  1.387405       2.708848 
1 1 1 4  12 17 o 65.64748 1.659796  43.39649       2.154395  42.58115       2.828847  44.52245       3.324323  64.96318 2.177270  66.33179 2.505829  -1.368607      3.319591 
1 1 1 4  12 18 f 58.57296 1.702716  34.84423       1.978624  34.86143       2.637807  34.82209       2.991919  58.64685 2.248891  58.49907 2.557236  0.1477814      3.405432 
1 1 1 4  12 19 o 67.79890 2.018170  47.57520       2.735583  46.76563       3.898339  48.36061       3.839723  67.19298 2.900853  68.40482 2.806617  -1.211845      4.036341 
1 1 1 4  12 20 o 33.39919 3.678844  12.78318       2.358952  10.02964       3.092263  16.61626       3.648420  28.70047 5.586462  38.09790 4.788216  -9.397434      7.357688 
1 1 1 4  12 21 o 15.86819 4.624638  3.068562       2.258739  4.685589       3.910923  2.259225       2.766849  17.46338 7.108740  14.27300 5.917341  3.190381       9.249276 
1 1 1 4  13 0  o 75.14468 1.031487  56.40126       1.546202  54.39415       2.112273  58.71829       2.269502  73.70773 1.434082  76.58165 1.482994  0.000000       0.000000 
1 1 1 4  13 1  o 55.00639 0.6350014 30.37930       0.6948924 28.87298       1.021435  31.67712       0.9481093 53.73181 0.9504935 56.28098 0.8423000 -2.549168      1.270003 
1 1 1 4  13 2  o 249.4283 2.327175  623.8616       11.27833  627.9770       14.36504  617.2480       18.21026  250.5249 2.866987  248.3317 3.666519  2.193222       4.654350 
1 1 1 4  13 3  o 95.46432 1.182643  91.09280       2.198657  91.40240       3.541262  90.89859       2.804713  95.59435 1.852234  95.33430 1.470988  0.2600403      2.365286 
1 1 1 4  13 4  o 150.7643 1.390651  227.3249       4.192786  229.0450       5.980447  225.6622       5.879823  151.3250 1.976028  150.2036 1.957284  1.121323       2.781303 
1 1 1 4  13 5  o 269.7860 2.639361  729.7205       14.13940  716.7856       21.20681  740.0723       18.97164  267.6171 3.962156  271.9549 3.488012  -4.337830      5.278722 
1 1 1 4  13 6  o 306.4890 3.001457  939.9143       18.19946  942.5245       27.87932  937.9760       24.02457  306.8385 4.542996  306.1395 3.923795  0.6989746      6.002914 
1 1 1 4  13 7  o 154.6152 1.459865  239.0945       4.513646  241.4421       6.451538  236.8436       6.317104  155.3582 2.076343  153.8722 2.052712  1.486008       2.919731 
1 1 1 4  13 8  o 292.0677 2.655236  854.3775       15.51014  855.4602       21.96285  853.3004       21.90656  292.2520 3.757519  291.8834 3.752621  0.3685608      5.310472 
1 1 1 4  13 9  o 167.5606 1.584276  281.0033       5.309237  280.8422       7.500909  281.1652       7.515903  167.5125 2.238910  167.6086 2.242099  -0.9608459E-01 3.168553 
1 1 1 4  13 10 o 35.74934 1.504959  12.74122       1.072733  12.16459       1.450045  13.43833       1.594350  34.86037 2.079790  36.63831 2.175796  -1.777931      3.009919 
1 1 1 4  13 11 o 117.2321 1.230909  137.5493       2.885917  139.2235       4.101096  135.9071       4.061794  117.9388 1.738654  116.5254 1.742880  1.413437       2.461818 
1 1 1 4  13 12 o 82.44795 1.136203  68.04433       1.873221  67.92418       2.623474  68.16930       2.675563  82.37447 1.592407  82.52145 1.621132  -0.1469803     2.272406 
1 1 1 4  13 13 o 64.15211 1.252921  41.24338       1.606482  40.39123       2.298970  42.05657       2.245781  63.50195 1.810157  64.80228 1.732795  -1.300323      2.505842 
1 1 1 4  13 14 o 69.03536 1.326033  47.85067       1.822995  46.66624       2.687356  48.86033       2.481179  68.23515 1.969187  69.83557 1.776444  -1.600418      2.652066 
1 1 1 4  13 15 o 131.1702 1.526476  172.8072       3.975355  173.6704       5.318312  171.7143       5.984464  131.5714 2.021074  130.7690 2.288181  0.8024292      3.052952 
1 1 1 4  13 16 o 37.45661 3.110221  14.59270       2.036144  13.92080       3.949547  14.83593       2.376267  36.63223 5.390810  38.28100 3.103716  -1.648777      6.220441 
1 1 1 4  13 17 o 105.6151 1.610956  111.0111       3.265648  118.4908       5.525504  106.9959       4.048350  108.1744 2.553979  103.0557 1.964156  5.118698       3.221912 
1 1 1 4  13 18 o 51.14590 1.808417  26.70400       1.846409  26.77102       2.537379  26.62856       2.691901  51.24674 2.475649  51.04506 2.636789  0.2016830      3.616835 
1 1 1 4  13 19 o 21.49716 5.063078  5.808323       2.582571  4.626628       4.133912  6.564739       3.307415  19.94785 7.550199  23.04646 6.747853  -3.098612      10.12616 
1 1 1 4  13 20 o 34.51995 3.079453  13.50938       2.098471  13.91566       2.793473  12.98318       3.179169  35.47917 3.936779  33.56073 4.736442  1.918442       6.158906 
1 1 1 4  13 21 o 13.28940 4.263643  0.9934015      2.414397  0.5611119      4.022449  1.236856       3.018648  13.47566 6.248316  13.10314 5.802857  0.3725195      8.527286 
1 1 1 4  14 0  o 123.9207 1.615296  153.6256       3.997833  150.5368       5.537113  156.9893       5.778166  122.6208 2.259533  125.2206 2.308947  0.000000       0.000000 
1 1 1 4  14 1  o 269.4522 2.628936  727.7159       14.05666  718.2956       21.17659  735.1358       18.79421  267.8755 3.952692  271.0289 3.467196  -3.153351      5.257873 
1 1 1 4  14 2  o 210.6695 2.065190  442.1923       8.567095  433.7663       11.12729  454.4576       13.42503  208.2245 2.671946  213.1145 3.149722  -4.890076      4.130381 
1 1 1 4  14 3  o 92.78603 1.281867  85.92573       2.374321  88.96333       3.487604  83.30173       3.241482  94.31081 1.848995  91.26124 1.775936  3.049568       2.563734 
1 1 1 4  14 4  o 353.5352 4.129639  1247.303       28.45500  1230.648       36.25368  1274.025       45.92176  350.5459 5.171033  356.5246 6.440194  -5.978760      8.259278 
1 1 1 4  14 5  o 449.0720 4.054033  2019.440       36.40326  1994.342       50.85067  2045.824       52.13741  446.2153 5.697998  451.9288 5.768322  -5.713470      8.108066 
1 1 1 4  14 6  o 164.6458 1.763448  271.1865       5.806767  271.9468       8.243079  270.4376       8.181284  164.8747 2.499801  164.4169 2.487970  0.4578400      3.526897 
1 1 1 4  14 7  o 256.0309 2.336377  656.0553       11.96344  658.6993       16.98536  653.4524       16.85314  256.5424 3.310440  255.5194 3.297820  1.022964       4.672754 
1 1 1 4  14 8  o 58.22332 1.177130  34.48197       1.331995  31.26616       2.095211  36.66323       1.725585  55.90405 1.873935  60.54259 1.425100  -4.638546      2.354260 
1 1 1 4  14 9  f 169.3157 1.713416  287.7381       5.771739  295.1626       7.831851  278.9127       8.538843  171.7227 2.280377  166.9087 2.557939  4.814072       3.426831 
1 1 1 4  14 10 o 140.9718 1.482745  198.4881       4.123034  201.7179       6.406437  196.2044       5.386901  141.9361 2.256804  140.0075 1.923790  1.928589       2.965490 
1 1 1 4  14 11 o 107.4302 1.182544  115.5181       2.540558  115.3581       3.617537  115.6738       3.568743  107.3561 1.684831  107.5043 1.659814  -0.1482544     2.365088 
1 1 1 4  14 12 o 78.07027 1.097323  60.58725       1.706442  65.76346       2.557797  56.43538       2.290769  81.05307 1.577854  75.08746 1.525400  5.965607       2.194646 
1 1 1 4  14 13 o 24.61283 2.604048  6.120563       1.227230  7.969469       1.834251  4.622148       1.651267  28.15767 3.257107  21.06800 4.063930  7.089676       5.208096 
1 1 1 4  14 14 o 120.1968 1.444956  144.5758       3.433254  146.6400       5.289866  143.0735       4.512883  120.9138 2.187454  119.4799 1.888554  1.433937       2.889911 
1 1 1 4  14 15 o 34.62490 2.336605  12.37531       1.578763  13.81784       2.101038  10.50447       2.392703  37.03853 2.836287  32.21128 3.714077  4.827251       4.673210 
1 1 1 4  14 16 o 37.10519 2.132700  13.94648       1.569849  13.81629       2.087232  14.11604       2.382073  36.93827 2.825298  37.27211 3.195517  -0.3338432     4.265400 
1 1 1 4  14 17 o 42.59602 1.981912  18.45532       1.682857  18.77250       2.300671  18.09033       2.467966  43.01987 2.673963  42.17217 2.926059  0.8476982      3.963825 
1 1 1 4  14 18 o 52.46055 1.745677  28.09169       1.830976  27.82790       2.551966  28.37154       2.628512  52.21775 2.443581  52.70334 2.493686  -0.4855843     3.491355 
1 1 1 4  14 19 o 23.69576 4.918362  6.969562       2.465149  7.356357       3.767540  6.679994       3.259813  24.09776 7.238822  23.29376 6.660374  0.8040047      9.836723 
1 1 1 4  14 20 o 9.460691 3.202142  -2.243526      1.709468  -2.192570      2.341656  -2.301667      2.501341  9.317433 4.457942  9.603949 4.597999  -0.2865152     6.404283 
1 1 1 4  14 21 o 12.69951 4.145237  0.3744556      2.262318  1.503902       4.165904  -0.9794454E-01 2.694210  14.07890 6.460801  11.32012 5.195192  2.758784       8.290475 
1 1 1 4  15 0  o 106.0959 1.726173  113.1751       3.453347  114.0268       4.243671  111.5055       5.941800  106.7213 1.989746  105.4704 2.821276  0.000000       0.000000 
1 1 1 4  15 1  o 223.8345 2.189911  500.1658       9.672422  508.2197       15.00885  494.4450       12.64951  225.3621 3.329941  222.3070 2.845054  3.055054       4.379822 
1 1 1 4  15 2  o 210.9239 1.816146  444.8040       7.609220  442.8732       10.17353  447.2556       11.46376  210.4094 2.417557  211.4385 2.710896  -1.029129      3.632291 
1 1 1 4  15 3  o 98.50259 1.100217  97.04974       2.167229  95.41486       3.066889  98.68045       3.062963  97.67378 1.569965  99.33141 1.541790  -1.657623      2.200433 
1 1 1 4  15 4  o 413.7054 4.311778  1714.488       35.67150  1697.484       49.96337  1732.166       50.94521  411.6173 6.069154  415.7935 6.126263  -4.176270      8.623556 
1 1 1 4  15 5  o 165.3791 2.500822  0.000000       0.000000  ?              ?         273.5948       8.271673  ?        ?         165.3791 2.500822  ?              ?        
1 1 1 4  15 6  o 331.6785 3.248661  1099.106       21.25770  1085.230       27.77970  1118.712       33.02097  329.2013 4.219256  334.1556 4.940958  -4.954254      6.497322 
1 1 1 4  15 7  o 331.9359 3.011971  1103.142       19.98684  1082.675       27.77089  1125.135       28.78785  328.7488 4.223726  335.1230 4.295116  -6.374237      6.023942 
1 1 1 4  15 8  o 148.2844 1.538175  218.8305       4.479398  226.2715       7.089839  213.8868       5.778921  150.3620 2.357590  146.2068 1.976283  4.155136       3.076349 
1 1 1 4  15 9  o 239.2996 2.535152  573.9935       12.13228  568.8964       17.02887  579.2478       17.28937  238.2227 3.574150  240.3766 3.596309  -2.153854      5.070304 
1 1 1 4  15 10 o 216.4578 2.463233  464.4403       9.899473  484.7617       17.84034  455.3995       11.89952  219.7217 4.059758  213.1938 2.790775  6.527817       4.926466 
1 1 1 4  15 11 o 199.5547 2.009767  399.6739       7.951513  401.8274       10.58701  396.8871       12.04355  200.2100 2.643975  198.8994 3.027548  1.310562       4.019534 
1 1 1 4  15 12 o 89.53606 1.391888  80.08579       2.487797  83.83383       3.657567  76.85889       3.393775  91.47768 1.999159  87.59444 1.937209  3.883232       2.783777 
1 1 1 4  15 13 o 45.62637 1.632975  20.50646       1.459708  19.16229       1.859421  22.66527       2.356447  43.72224 2.126402  47.53050 2.478879  -3.808262      3.265949 
1 1 1 4  15 14 o 51.15898 1.512491  26.24232       1.547258  25.53797       2.171013  26.96935       2.205705  50.46069 2.151193  51.85727 2.126707  -1.396587      3.024982 
1 1 1 4  15 15 o 59.17714 1.660037  35.09976       1.957464  39.64198       2.861211  31.10325       2.683839  62.77232 2.279039  55.58196 2.414307  7.190357       3.320075 
1 1 1 4  15 16 o 74.75465 1.535805  56.23866       2.282949  55.06482       3.054549  57.72416       3.436201  73.90486 2.066541  75.60445 2.272485  -1.699593      3.071609 
1 1 1 4  15 17 o 69.29338 1.570621  48.18182       2.141592  46.59591       2.769916  50.53878       3.376789  67.94613 2.038318  70.64063 2.390118  -2.694496      3.141243 
1 1 1 4  15 18 o 26.49210 3.788494  7.892184       1.834715  7.974711       2.215687  7.712153       3.272511  27.46437 4.033748  25.51984 6.414017  1.944532       7.576988 
1 1 1 4  15 19 o 28.81237 4.597884  10.08969       2.588279  9.236244       3.544620  11.06449       3.788274  27.44342 6.541439  30.18131 6.463106  -2.737894      9.195768 
1 1 1 4  15 20 o 21.76240 3.619454  5.739499       1.550973  7.538525       2.393015  4.436401       2.036644  24.81636 4.996939  18.70843 5.237594  6.107929       7.238908 
1 1 1 4  15 21 o 12.21969 4.070055  -2.339717      2.365938  3.950052       4.174698  -5.315768      2.871626  15.98289 6.963914  8.456488 4.214891  7.526407       8.140111 
1 1 1 4  16 0  o 202.9332 3.165780  418.1871       12.38402  435.2924       15.76598  390.6318       20.01054  208.4909 3.783759  197.3756 5.076596  0.000000       0.000000 
1 1 1 4  16 1  o 445.9783 4.922936  2001.133       41.60310  2015.575       51.31390  1973.431       71.06989  448.5338 5.720182  443.4229 8.013783  5.110962       9.845872 
1 1 1 4  16 2  o 256.8071 2.510079  659.4280       12.74560  656.4797       16.78784  663.4401       19.58336  256.1431 3.277042  257.4711 3.803021  -1.328003      5.020157 
1 1 1 4  16 3  o 349.8954 3.648268  1225.752       25.52737  1213.794       35.77689  1238.153       36.43441  348.1594 5.138005  351.6314 5.180767  -3.472076      7.296536 
1 1 1 4  16 4  o 273.1469 2.673810  747.1249       14.46476  743.1464       22.01708  750.1461       19.18635  272.4925 4.039942  273.8013 3.503699  -1.308838      5.347620 
1 1 1 4  16 5  o 279.5035 2.748616  779.8315       15.14284  794.9556       23.60506  769.2548       19.73995  281.7760 4.188621  277.2311 3.560198  4.544952       5.497232 
1 1 1 4  16 6  o 133.0865 1.288050  177.1440       3.427833  178.2479       4.900340  176.0864       4.796698  133.4921 1.835441  132.6808 1.807608  0.8113556      2.576100 
1 1 1 4  16 7  o 95.74976 1.179371  91.66795       2.256290  92.64069       3.271333  90.78535       3.116078  96.23341 1.699687  95.26610 1.635460  0.9673080      2.358742 
1 1 1 4  16 8  o 185.5110 1.860873  345.3196       6.861174  351.8474       9.251361  337.3402       10.22836  187.4772 2.467330  183.5449 2.786339  3.932281       3.721747 
1 1 1 4  16 9  o 81.29549 1.147679  66.14043       1.863743  66.35945       2.575148  65.89951       2.700800  81.43809 1.581047  81.15288 1.664020  0.2852097      2.295359 
1 1 1 4  16 10 o 80.06602 1.254016  63.81550       1.907146  65.27127       3.271844  63.06633       2.347122  80.74278 2.026090  79.38927 1.478237  1.353516       2.508032 
1 1 1 4  16 11 o 77.51768 1.122771  60.28908       1.731045  61.58918       2.342737  58.72571       2.569014  78.44467 1.493242  76.59070 1.677106  1.853973       2.245541 
1 1 1 4  16 12 o 63.50497 1.185175  40.40871       1.502664  40.78260       2.070220  39.99239       2.184562  63.81850 1.621959  63.19146 1.728526  0.6270409      2.370349 
1 1 1 4  16 13 o 67.27866 1.243827  45.33733       1.673360  44.80515       2.339807  45.89450       2.394103  66.87530 1.749381  67.68201 1.768641  -0.8067169     2.487654 
1 1 1 4  16 14 o 41.63811 1.914410  17.20787       1.584131  19.73733       2.402671  15.26276       2.106945  44.31037 2.711184  38.96584 2.703580  5.344528       3.828820 
1 1 1 4  16 15 o 85.66701 1.622835  73.80561       2.630223  73.68380       3.232162  74.04443       4.525558  85.65185 1.886802  85.68216 2.640899  -0.3031158E-01 3.245669 
1 1 1 4  16 16 f 59.66011 1.607048  35.87806       1.886586  35.64650       2.454151  36.21259       2.949772  59.47411 2.063209  59.84612 2.464463  -0.3720131     3.214096 
1 1 1 4  16 17 o 13.25456 3.733976  0.8527728      1.504224  -0.2751601E-01 1.968750  2.087409       2.331564  11.18240 4.825900  15.32671 5.699210  -4.144308      7.467952 
1 1 1 4  16 18 o 16.09401 4.170358  2.658736       1.717843  2.956770       2.090688  2.039372       3.013905  16.41063 5.451124  15.77739 6.312907  0.6332340      8.340716 
1 1 1 4  16 19 o 23.43212 5.000900  7.132489       2.537798  6.812195       3.527745  7.476031       3.653537  22.91722 7.029096  23.94702 7.115324  -1.029802      10.00180 
1 1 1 4  16 20 o 12.08012 5.241856  0.8079905      2.346910  0.8079905      2.346910  ?              ?         12.08012 5.241856  ?        ?         ?              ?        
1 1 1 4  17 0  o 60.91420 1.314015  37.15884       1.599185  37.15884       1.599185  37.15884       1.599185  60.91420 1.314015  60.91420 1.314015  0.000000       0.000000 
1 1 1 4  17 1  o 396.2332 3.575086  1572.087       28.33128  1573.903       40.11997  1570.281       40.01321  396.4609 5.059764  396.0054 5.052104  0.4555359      7.150172 
1 1 1 4  17 2  f 279.5401 3.091128  783.6730       16.33986  786.7869       20.09129  777.5898       28.08157  280.4062 3.582534  278.6740 5.038426  1.732147       6.182256 
1 1 1 4  17 3  o 344.3096 3.601633  1183.498       24.74413  1137.575       33.63947  1237.638       36.52537  337.0630 4.990087  351.5561 5.194813  -14.49307      7.203267 
1 1 1 4  17 4  o 463.0143 4.527588  2143.273       41.34087  2113.032       53.95255  2186.277       64.33893  459.1664 5.875054  466.8621 6.890571  -7.695679      9.055177 
1 1 1 4  17 5  o 253.7252 2.820711  646.7435       13.54918  637.7083       23.19256  651.4249       16.69425  252.3248 4.595776  255.1256 3.271771  -2.800888      5.641422 
1 1 1 4  17 6  o 205.5065 1.886178  422.5183       7.750643  427.9044       11.10556  417.4037       10.82206  206.7820 2.685331  204.2311 2.649465  2.550934       3.772356 
1 1 1 4  17 7  o 118.6242 1.368758  140.7801       3.246340  141.2088       4.652806  140.3735       4.531629  118.7994 1.958262  118.4490 1.912903  0.3504105      2.737515 
1 1 1 4  17 8  o 124.9053 1.342257  155.9263       3.314054  154.8799       4.359286  157.3591       5.101248  124.4156 1.751905  125.3951 2.034070  -0.9794769     2.684514 
1 1 1 4  17 9  o 157.8607 1.620605  249.8726       5.073846  252.2554       6.770175  246.8194       7.663597  158.7345 2.132547  156.9870 2.440838  1.747513       3.241211 
1 1 1 4  17 10 f 160.5246 1.659345  258.3655       5.274580  256.4559       8.029499  259.8149       6.995670  159.9823 2.509496  161.0670 2.171664  -1.084747      3.318689 
1 1 1 4  17 11 o 184.3209 1.738973  340.0373       6.403013  351.1079       9.333613  330.1956       8.800354  187.1440 2.493698  181.4977 2.424371  5.646332       3.477945 
1 1 1 4  17 12 o 50.42294 1.345585  25.38589       1.354168  24.20044       1.844037  26.77341       1.995029  49.15082 1.875897  51.69505 1.929614  -2.544224      2.691170 
1 1 1 4  17 13 o 42.05248 1.537662  17.71954       1.292575  17.34287       1.793078  18.12703       1.864996  41.58858 2.155734  42.51638 2.193268  -0.9278069     3.075323 
1 1 1 4  17 14 o 63.51236 1.553585  40.45151       1.924462  40.68429       3.087978  40.30368       2.460781  63.63482 2.426327  63.38989 1.940988  0.2449303      3.107169 
1 1 1 4  17 15 o 75.66283 1.667956  57.07716       2.496426  61.21138       3.877347  54.14988       3.262651  77.95317 2.486972  73.37247 2.223348  4.580696       3.335912 
1 1 1 4  17 16 o 54.09138 1.642523  29.95648       1.750677  32.93954       2.364986  26.34032       2.603884  57.16683 2.068495  51.01594 2.552030  6.150890       3.285046 
1 1 1 4  17 17 o 18.54029 3.754500  3.685821       1.461735  3.016939       1.933600  4.577866       2.232981  16.76375 5.216650  20.31684 5.401079  -3.553087      7.509000 
1 1 1 4  17 18 o 100.9091 1.928242  105.0851       3.845265  106.0182       5.079853  103.8331       5.884497  101.6742 2.498103  100.1440 2.938018  1.530212       3.856484 
1 1 1 4  17 19 o 23.06406 4.863971  7.095369       2.467196  8.455585       3.427965  5.633527       3.553716  25.53765 6.647794  20.59046 7.102091  4.947184       9.727942 
1 1 1 4  17 20 o 20.21799 4.507484  6.455373       2.035782  6.670078       2.411034  5.922121       3.799690  22.10682 5.474809  18.32916 7.162130  3.777657       9.014968 
1 1 1 4  18 0  o 183.1760 2.881951  338.6214       10.08213  327.7060       16.81129  344.7525       12.59941  180.7973 4.656053  185.5547 3.397608  0.000000       0.000000 
1 1 1 4  18 1  o 422.9584 4.120615  1792.814       34.52236  1797.599       45.79484  1786.515       52.54156  423.6639 5.404620  422.2530 6.221573  1.410858       8.241231 
1 1 1 4  18 2  o 254.0525 2.301157  645.4070       11.68639  657.4681       16.85126  634.2316       16.22085  256.3363 3.286945  251.7687 3.221380  4.567627       4.602314 
1 1 1 4  18 3  f 433.9188 5.056401  1893.820       43.15515  1863.190       67.14797  1915.375       56.32885  430.7853 7.793671  437.0522 6.444179  -6.266907      10.11280 
1 1 1 4  18 4  o 156.3770 2.357356  0.000000       0.000000  ?              ?         244.6429       7.372725  ?        ?         156.3770 2.357356  ?              ?        
1 1 1 4  18 5  o 86.48383 1.801900  0.000000       0.000000  ?              ?         74.81563       3.116705  ?        ?         86.48383 1.801900  ?              ?        
1 1 1 4  18 6  f 97.67935 1.227499  97.05463       2.326260  88.27541       3.679677  102.8993       3.002352  93.93299 1.958672  101.4257 1.480074  -7.492729      2.454998 
1 1 1 4  18 7  o 289.3361 2.632957  839.1356       15.23596  841.9353       21.61896  836.3728       21.47555  289.8144 3.729794  288.8578 3.717322  0.9566650      5.265913 
1 1 1 4  18 8  o 56.88086 1.082844  32.62661       1.212505  33.97530       1.599431  30.80419       1.859226  58.27671 1.372273  55.48502 1.675431  2.791687       2.165687 
1 1 1 4  18 9  o 176.9233 1.792691  314.0933       6.299383  318.4771       8.458810  308.6348       9.438898  178.3300 2.371673  175.5166 2.688891  2.813431       3.585382 
1 1 1 4  18 10 f 120.3210 1.333812  144.2760       3.155981  148.5990       4.969465  141.3539       4.085672  121.8117 2.039815  118.8303 1.719121  2.981346       2.667625 
1 1 1 4  18 11 o 54.23381 1.417483  29.39141       1.499659  29.79587       2.409953  29.13583       1.915771  54.52727 2.209860  53.94035 1.775823  0.5869217      2.834966 
1 1 1 4  18 12 o 112.8362 1.409469  127.5745       3.179905  127.7920       4.447206  127.3470       4.548640  112.9373 1.968883  112.7351 2.017402  0.2021637      2.818938 
1 1 1 4  18 13 o 87.65868 1.272826  76.75368       2.196996  78.36608       3.437693  75.64043       2.856462  88.41962 1.943965  86.89773 1.643577  1.521896       2.545652 
1 1 1 4  18 14 o 85.21025 1.478119  73.31325       2.428154  71.20322       3.976930  74.56733       3.065967  84.18341 2.362063  86.23710 1.777638  -2.053688      2.956237 
1 1 1 4  18 15 o 14.27337 3.669215  1.650699       1.413906  2.644332       1.948460  0.5455250      2.054914  16.16338 5.262444  12.38337 5.114611  3.780011       7.338430 
1 1 1 4  18 16 f 10.72048 3.348713  -0.4664009     1.407359  -0.4545578     1.933990  -0.4797314     2.051846  10.56761 4.666851  10.87335 4.803752  -0.3057356     6.697427 
1 1 1 4  18 17 o 57.77190 1.590729  33.74844       1.830168  32.52609       2.459525  35.26498       2.739557  56.63379 2.171429  58.91003 2.325204  -2.276241      3.181459 
1 1 1 4  18 18 o 24.32641 4.681660  7.283927       2.336895  7.387795       3.200517  7.165316       3.420143  24.63323 6.428638  24.01959 6.807671  0.6136360      9.363320 
1 1 1 4  18 19 o 18.50256 4.604611  4.340922       2.162927  3.158409       3.071356  5.504354       3.046476  16.58753 6.447888  20.41758 6.575296  -3.830048      9.209222 
1 1 1 4  18 20 o 18.46083 4.398468  5.323320       2.075063  6.114244       2.320570  2.167507       4.635357  21.60499 5.383716  15.31666 6.957133  6.288329       8.796937 
1 1 1 4  19 0  o 419.4656 6.567369  1771.805       52.09828  1782.392       64.19264  1751.373       89.17522  421.5943 7.618638  417.3369 10.69943  0.000000       0.000000 
1 1 1 4  19 1  o 51.04865 0.8097229 26.74288       0.8003311 22.86653       1.245915  29.46605       1.044274  47.81630 1.302814  54.28099 0.9619150 -6.464695      1.619446 
1 1 1 4  19 2  o 464.2973 4.530134  2161.689       41.61553  2166.257       63.71286  2158.291       54.95914  464.6227 6.856408  463.9719 5.922680  0.6507874      9.060268 
1 1 1 4  19 3  o 121.9516 1.325933  148.7437       3.233783  146.5979       4.545824  150.9421       4.601200  121.0612 1.877490  122.8419 1.872813  -1.780716      2.651867 
1 1 1 4  19 4  o 180.1373 1.908338  324.6606       6.874924  321.4890       9.665272  327.9086       9.780983  179.2471 2.696075  181.0276 2.701517  -1.780548      3.816676 
1 1 1 4  19 5  o 54.05605 0.7883631 29.36693       0.8462325 27.86153       1.255384  30.62063       1.145638  52.77966 1.189269  55.33244 1.035232  -2.552780      1.576726 
1 1 1 4  19 6  o 208.0359 2.264997  434.3942       8.509695  431.2968       15.90320  435.6368       10.07311  207.4451 3.833109  208.6267 2.414148  -1.181519      4.529993 
1 1 1 4  19 7  o 164.0026 1.900223  266.3357       5.788952  261.4102       6.962347  277.3677       10.41973  161.6125 2.154025  166.3928 3.131064  -4.780289      3.800445 
1 1 1 4  19 8  o 144.4305 1.488772  209.2720       4.270456  204.9757       6.394515  212.7308       5.737447  143.0795 2.234602  145.7816 1.967823  -2.702164      2.977545 
1 1 1 4  19 9  o 99.62278 1.275761  99.29018       2.539249  98.16750       3.503211  100.5330       3.685826  99.03172 1.768732  100.2138 1.838980  -1.182129      2.551522 
1 1 1 4  19 10 o 110.0029 1.269679  121.2890       2.766292  120.2188       4.206038  122.1049       3.672310  109.5649 1.919429  110.4410 1.662567  -0.8761139     2.539357 
1 1 1 4  19 11 o 102.3697 1.285760  104.5971       2.586259  103.0130       3.345857  106.9485       4.076455  101.4254 1.649419  103.3140 1.972848  -1.888603      2.571519 
1 1 1 4  19 12 o 62.56977 1.228610  39.23174       1.536969  38.31594       2.182563  40.13264       2.164751  61.84345 1.764587  63.29610 1.710019  -1.452648      2.457220 
1 1 1 4  19 13 o 36.31058 1.944316  13.03965       1.398015  11.83044       1.826853  14.74856       2.171767  34.31680 2.661747  38.30436 2.834882  -3.987553      3.888632 
1 1 1 4  19 14 o 67.65636 1.391466  46.13572       1.876409  42.93988       2.699323  49.12402       2.610206  65.36612 2.064772  69.94659 1.865857  -4.580467      2.782931 
1 1 1 4  19 15 o 76.83466 1.369151  59.25591       2.090644  61.04960       3.158511  57.85728       2.789068  77.84052 2.028835  75.82879 1.839056  2.011726       2.738302 
1 1 1 4  19 16 o 28.86115 2.576033  8.818193       1.437893  10.65310       1.960353  6.681416       2.115469  32.33010 3.031776  25.39221 4.165587  6.937895       5.152066 
1 1 1 4  19 17 o 28.65582 2.557884  8.413992       1.451230  7.343884       1.898546  9.918071       2.250829  26.52000 3.579461  30.79165 3.654934  -4.271650      5.115768 
1 1 1 4  19 18 o 61.83169 2.682317  39.83645       3.248717  37.13448       4.139525  44.16934       5.242033  59.43027 3.482674  64.23312 4.080476  -4.802849      5.364635 
1 1 1 4  19 19 o 12.96208 3.893592  1.095610       1.755159  1.104145       2.360252  1.085052       2.625167  12.78152 5.390877  13.14263 5.619490  -0.3611126     7.787183 
1 1 1 4  19 20 o 10.57717 3.670603  -2.724617      2.285836  -1.619678      2.529660  -7.641734      5.336401  9.871836 4.698630  11.28250 5.640584  -1.410663      7.341207 
1 1 1 4  20 0  o 42.89000 0.9310783 18.40806       0.7958056 17.75102       1.089409  19.15984       1.165299  42.07068 1.297452  43.70933 1.335756  0.000000       0.000000 
1 1 1 4  20 1  o 66.24400 0.7780505 43.69573       1.017802  45.06181       1.580225  42.72725       1.330543  67.12453 1.177085  65.36349 1.017803  1.761040       1.556101 
1 1 1 4  20 2  o 142.8891 1.423903  204.7166       4.042852  208.7434       5.447155  199.7780       6.032454  144.4600 1.885351  141.3183 2.134350  3.141663       2.847806 
1 1 1 4  20 3  o 11.86514 1.996560  1.354675       0.4777742 2.229911       0.7600768 0.7829505      0.6143114 14.69579 2.685859  9.034492 2.954855  5.661301       3.993120 
1 1 1 4  20 4  o 47.15579 0.8338291 22.17505       0.7805509 22.75983       1.184861  21.72669       1.037491  47.70302 1.241914  46.60857 1.112984  1.094456       1.667658 
1 1 1 4  20 5  o 231.5103 2.280760  536.5721       10.44007  537.8903       16.02807  535.6006       13.75924  231.7323 3.458317  231.2884 2.974477  0.4438324      4.561520 
1 1 1 4  20 6  o 96.44894 0.9866713 93.08202       1.902436  92.06225       2.722236  94.05551       2.659755  95.93190 1.418838  96.96600 1.371488  -1.034096      1.973343 
1 1 1 4  20 7  o 175.4265 2.132264  304.9385       7.235598  295.4040       9.072654  321.6000       11.99344  171.7415 2.641369  179.1114 3.348040  -7.369919      4.264528 
1 1 1 4  20 8  o 210.9847 1.945759  445.9612       8.209874  449.1236       11.69807  442.8918       11.52490  211.7201 2.762626  210.2493 2.740769  1.470779       3.891519 
1 1 1 4  20 9  o 122.5737 1.331769  150.4383       3.233871  150.3012       4.922573  150.5425       4.289315  122.5145 2.008976  122.6329 1.748844  -0.1183853     2.663538 
1 1 1 4  20 10 o 138.3074 1.764967  191.3909       4.790963  189.7846       6.192727  193.7856       7.561243  137.6192 2.249950  138.9957 2.719956  -1.376480      3.529934 
1 1 1 4  20 11 o 125.2504 1.400020  157.5799       3.482718  160.8019       4.685331  153.6015       5.206388  126.7003 1.848982  123.8004 2.102735  2.899925       2.800041 
1 1 1 4  20 12 o 73.50384 1.158384  54.09174       1.701579  51.17188       2.381850  57.13514       2.431717  71.47681 1.666170  75.53086 1.609751  -4.054047      2.316769 
1 1 1 4  20 13 o 21.93178 3.170435  5.056279       1.345324  5.401103       1.756679  4.567185       2.092136  23.10961 3.800756  20.75396 5.075518  2.355648       6.340869 
1 1 1 4  20 14 o 68.83607 2.063611  47.49335       2.710450  49.14539       4.614195  46.62299       3.349189  69.64105 3.312842  68.03111 2.461513  1.609947       4.127223 
1 1 1 4  20 15 o 27.92494 2.686118  7.974098       1.497035  7.328838       2.051971  8.708359       2.188914  26.71370 3.840672  29.13618 3.756350  -2.422482      5.372237 
1 1 1 4  20 16 o 65.46497 1.429221  43.26601       1.868353  43.42529       2.574178  43.08870       2.716025  65.60988 1.961731  65.32005 2.079014  0.2898331      2.858441 
1 1 1 4  20 17 o 66.02248 2.033139  44.89199       2.684334  44.23910       3.803489  45.53991       3.788994  65.52617 2.902268  66.51880 2.848063  -0.9926300     4.066278 
1 1 1 4  20 18 o 11.73621 3.936330  -3.376288      2.428503  -4.861643      3.135075  -1.147870      3.839999  9.859815 4.815130  13.61260 6.228427  -3.752782      7.872661 
1 1 1 4  20 19 o 14.17612 3.846936  1.937472       1.574346  0.6960028      2.057708  3.690188       2.444958  11.56236 4.960510  16.78988 5.881241  -5.227516      7.693871 
1 1 1 4  20 20 o 13.64881 4.515900  0.4158439      2.348607  -0.5186566     2.600357  4.553145       5.471440  10.78990 5.010993  16.50773 7.514210  -5.717827      9.031800 
1 1 1 4  21 0  o 100.4135 1.367008  100.9453       2.742760  100.1984       3.845709  101.7185       3.912859  100.0357 1.923756  100.7912 1.942681  0.000000       0.000000 
1 1 1 4  21 1  o 321.5620 2.906313  1035.601       18.69103  1033.209       26.36763  1038.017       26.49908  321.1894 4.104685  321.9346 4.115601  -0.7452393     5.812625 
1 1 1 4  21 2  o 291.0284 2.632090  848.1312       15.31917  854.1980       21.82174  842.2361       21.51078  292.0530 3.735921  290.0039 3.708704  2.049042       5.264181 
1 1 1 4  21 3  f 82.25259 0.8226055 67.54723       1.344796  66.63582       1.798280  68.70364       2.025608  81.62488 1.101552  82.88030 1.222008  -1.255424      1.645211 
1 1 1 4  21 4  o 181.5791 1.923208  329.9650       6.982453  333.3756       10.00979  326.7324       9.744895  182.4912 2.742541  180.6669 2.696923  1.824341       3.846417 
1 1 1 4  21 5  o 75.45305 0.9017045 56.54847       1.336605  59.02345       2.117544  54.90931       1.723283  76.81400 1.378358  74.09209 1.162933  2.721916       1.803409 
1 1 1 4  21 6  o 68.45726 0.8969421 46.87706       1.227094  46.83479       1.701853  46.92284       1.770955  68.42554 1.243580  68.48898 1.292876  -0.6344604E-01 1.793884 
1 1 1 4  21 7  o 163.6635 1.657693  269.1576       5.389573  259.4615       8.021253  277.1378       7.276998  160.9524 2.491809  166.3745 2.186933  -5.422104      3.315386 
1 1 1 4  21 8  o 123.6363 1.344047  152.6648       3.285959  150.6524       4.320349  155.4267       5.061180  122.6818 1.760795  124.5908 2.031121  -1.909058      2.688094 
1 1 1 4  21 9  o 33.74803 1.481289  11.39464       0.9990740 12.01217       1.439547  10.82080       1.387688  34.62952 2.078497  32.86654 2.111095  1.762978       2.962579 
1 1 1 4  21 10 o 127.7572 1.390087  163.7072       3.532551  165.3812       4.767334  161.6689       5.260570  128.4952 1.855063  127.0193 2.070776  1.475937       2.780175 
1 1 1 4  21 11 o 231.9935 2.333537  538.4641       10.64326  555.8176       16.77833  526.7791       13.76788  234.9965 3.569911  228.9904 3.006213  6.006165       4.667074 
1 1 1 4  21 12 o 99.41380 1.185587  99.00362       2.357226  99.32493       3.346251  98.68710       3.321134  99.57353 1.680291  99.25406 1.673047  0.3194733      2.371174 
1 1 1 4  21 13 o 24.86951 2.825393  6.376413       1.351996  6.481468       1.777468  6.232192       2.082605  25.33344 3.508146  24.40559 4.429932  0.9278469      5.650786 
1 1 1 4  21 14 o 96.30693 1.386040  93.05984       2.636250  94.00060       4.071705  92.38084       3.459179  96.69057 2.105534  95.92329 1.803097  0.7672729      2.772080 
1 1 1 4  21 15 o 19.16846 3.286343  4.084584       1.343963  5.650238       1.784008  2.030061       2.043640  23.45267 3.803422  14.88426 5.360428  8.568412       6.572687 
1 1 1 4  21 16 o 48.50508 1.726446  23.83409       1.669001  23.49034       2.260759  24.24585       2.474321  48.14718 2.347758  48.86299 2.531897  -0.7158127     3.452893 
1 1 1 4  21 17 o 38.26220 3.594334  16.26131       2.715384  15.20209       4.076587  17.10606       3.640564  36.79845 5.539073  39.72595 4.582098  -2.927498      7.188669 
1 1 1 4  21 18 o 17.72351 5.239649  2.702795       3.028359  4.904702       4.963985  1.397470       3.821995  19.92123 8.047269  15.52580 6.712463  4.395429       10.47930 
1 1 1 4  21 19 o 15.72119 4.004649  2.992203       1.665789  1.651470       2.236458  4.662845       2.496498  13.05811 5.355531  18.38428 5.955431  -5.326163      8.009298 
1 1 1 4  22 0  o 232.5076 2.988674  541.0609       13.87469  527.5104       19.13145  556.0952       20.15183  229.4434 4.172181  235.5717 4.280374  0.000000       0.000000 
1 1 1 4  22 1  o 68.97145 0.8520575 47.09523       1.168391  43.26839       1.552479  52.09418       1.774372  65.77318 1.180176  72.16972 1.229305  -6.396538      1.704115 
1 1 1 4  22 2  o 137.2145 1.370350  188.4247       3.724054  187.9593       5.672663  188.7771       4.936878  137.0609 2.069395  137.3680 1.796954  -0.3070526     2.740700 
1 1 1 4  22 3  o 93.50803 0.8915119 87.22894       1.655139  85.62814       2.202106  89.30755       2.509305  92.52574 1.189996  94.49030 1.327811  -1.964561      1.783024 
1 1 1 4  22 4  o 161.3970 1.622450  259.7299       5.147869  266.0753       8.104688  255.4387       6.665021  163.0302 2.485640  159.7638 2.085899  3.266418       3.244900 
1 1 1 4  22 5  o 234.1632 2.137214  548.5157       9.999255  532.9916       13.77412  565.8120       14.53903  230.6702 2.985674  237.6562 3.058837  -6.985962      4.274428 
1 1 1 4  22 6  o 253.0922 2.668767  642.7979       13.50848  638.2137       19.01511  647.4687       19.19391  252.1823 3.770113  254.0022 3.778296  -1.819946      5.337534 
1 1 1 4  22 7  o 133.8975 1.330091  178.1716       3.424410  184.0845       5.732622  174.8910       4.269960  135.5954 2.113870  132.1995 1.614968  3.395905       2.660182 
1 1 1 4  22 8  o 25.17561 1.881918  6.351325       0.9467645 6.720147       1.352520  5.996965       1.325736  25.89314 2.611735  24.45807 2.710221  1.435061       3.763836 
1 1 1 4  22 9  o 39.29654 1.261155  15.50219       0.9881212 16.77717       1.390298  14.20076       1.404641  40.93588 1.698141  37.65720 1.865037  3.278687       2.522310 
1 1 1 4  22 10 o 127.3525 1.414736  161.7726       3.539814  158.6583       4.574333  166.4212       5.588788  125.8543 1.817313  128.8508 2.168706  -2.996475      2.829472 
1 1 1 4  22 11 o 59.39640 1.600387  36.98060       1.735155  31.30833       3.044137  39.71043       2.111805  55.82963 2.726273  62.96317 1.677016  -7.133541      3.200773 
1 1 1 4  22 12 o 46.79614 1.422837  21.96775       1.330672  22.95343       1.882392  20.98320       1.881317  47.84867 1.967027  45.74362 2.056371  2.105045       2.845673 
1 1 1 4  22 13 o 59.64150 1.476494  35.78972       1.757503  36.46616       2.422057  35.03749       2.554172  60.24823 2.010065  59.03476 2.163278  1.213470       2.952987 
1 1 1 4  22 14 o 59.25149 1.391582  35.40624       1.643413  36.30976       2.250589  34.37415       2.405401  60.08095 1.872964  58.42204 2.058642  1.658913       2.783164 
1 1 1 4  22 15 o 13.35477 3.492600  1.516881       1.224559  1.495828       1.605488  1.546165       1.893512  13.03778 4.745652  13.67177 5.125602  -0.6339874     6.985199 
1 1 1 4  22 16 o 30.55468 2.357010  9.679784       1.433494  9.920520       1.950931  9.397302       2.113328  31.02467 3.144161  30.08469 3.512298  0.9399757      4.714020 
1 1 1 4  22 17 o 20.49277 4.946822  5.110845       2.394026  4.658800       4.079976  5.348212       2.956498  19.97387 7.516798  21.01167 6.432879  -1.037807      9.893643 
1 1 1 4  22 18 o 25.75775 4.091567  8.532975       2.180532  11.63514       2.978034  4.947639       3.201562  32.06516 4.643723  19.45034 6.737916  12.61482       8.183133 
1 1 1 4  22 19 o 11.58428 3.619002  0.6374059      1.650072  0.4853621      2.384455  0.7771261      2.285780  11.48510 5.114899  11.68347 5.121182  -0.1983728     7.238004 
1 1 1 4  23 0  o 142.3883 2.287042  204.0322       6.178089  200.6017       10.49222  205.8529       7.643692  141.4140 3.715432  143.3627 2.667921  0.000000       0.000000 
1 1 1 4  23 1  o 212.3589 2.086112  451.7491       8.775296  452.8229       11.64074  450.3357       13.35552  212.6715 2.736788  212.0464 3.149199  0.6251526      4.172225 
1 1 1 4  23 2  f 223.8237 2.033914  501.2497       9.098772  512.7389       13.15867  490.7237       12.59504  226.2758 2.907661  221.3716 2.844774  4.904266       4.067829 
1 1 1 4  23 3  o 211.4951 1.929684  447.6118       8.158662  438.9174       11.33227  456.9678       11.75555  209.3666 2.706322  213.6236 2.751463  -4.257019      3.859369 
1 1 1 4  23 4  o 227.9969 2.078871  520.6917       9.479493  520.3578       13.42037  521.0240       13.39173  227.9234 2.944053  228.0703 2.935876  -0.1469116     4.157742 
1 1 1 4  23 5  o 163.6599 2.156840  259.1193       6.854063  307.0322       11.46510  232.4725       8.550155  174.9951 3.275833  152.3247 2.806556  22.67049       4.313680 
1 1 1 4  23 6  o 198.1808 1.821560  393.1454       7.215603  400.7628       10.42265  386.1341       9.999317  200.0193 2.605412  196.3423 2.546399  3.676956       3.643119 
1 1 1 4  23 7  o 115.4486 1.222363  133.1313       2.784185  135.0930       4.321414  131.7391       3.640444  116.1655 1.860024  114.7316 1.586504  1.433861       2.444726 
1 1 1 4  23 8  f 103.9231 1.134939  107.8281       2.259760  109.0876       3.794954  107.1362       2.812810  104.3771 1.817905  103.4690 1.359252  0.9081345      2.269878 
1 1 1 4  23 9  o 72.53274 1.385414  52.56338       1.873044  53.09919       3.325274  52.31437       2.266868  72.77901 2.284501  72.28647 1.567975  0.4925385      2.770828 
1 1 1 4  23 10 o 49.14829 1.346290  24.16538       1.310656  23.96200       1.733925  24.43650       2.001923  48.91320 1.772451  49.38339 2.026919  -0.4701958     2.692579 
1 1 1 4  23 11 o 76.63251 1.628196  59.13006       2.453690  60.15762       3.206562  57.67832       3.811366  77.46207 2.069763  75.80296 2.513996  1.659111       3.256393 
1 1 1 4  23 12 o 28.13177 2.136127  7.889332       1.191454  6.564285       1.605244  9.514730       1.777893  25.52016 3.145051  30.74339 2.891505  -5.223223      4.272254 
1 1 1 4  23 13 o 71.16824 1.752958  50.49533       2.219637  52.19304       4.288584  49.87416       2.594120  71.85899 2.984027  70.47749 1.840389  1.381508       3.505916 
1 1 1 4  23 14 o 37.46626 1.979667  14.25439       1.481328  14.50428       2.052571  13.98276       2.139992  37.82566 2.713198  37.10686 2.883553  0.7187996      3.959334 
1 1 1 4  23 15 o 28.93986 2.418386  8.568076       1.393003  8.318750       1.869136  8.879566       2.089188  28.49792 3.279425  29.38180 3.555241  -0.8838863     4.836772 
1 1 1 4  23 16 o 24.08972 3.721877  5.261510       1.754616  11.11954       3.242887  2.836688       2.086394  31.94956 5.075012  16.22989 5.445524  15.71967       7.443755 
1 1 1 4  23 17 o 59.72487 3.294316  39.74347       3.431506  36.94870       6.543131  40.80377       4.030215  56.93312 5.746331  62.51662 3.223315  -5.583500      6.588633 
1 1 1 4  23 18 o 21.23330 4.137407  5.763545       1.838472  4.622173       2.542398  7.014536       2.661687  18.88998 5.999054  23.57661 5.699466  -4.686632      8.274815 
1 1 1 4  23 19 o 12.68617 3.741301  1.474551       1.590752  0.9661658      2.370244  1.891211       2.145792  12.15743 5.271514  13.21491 5.310412  -1.057484      7.482603 
1 1 1 4  24 0  o 273.6084 3.512058  750.3195       19.19082  768.6818       27.77909  733.5551       26.54293  276.8011 5.021569  270.4156 4.911421  0.000000       0.000000 
1 1 1 4  24 1  o 121.5861 1.391647  148.5889       3.208163  145.8700       5.468638  150.0156       3.961465  120.7205 2.265001  122.4518 1.617561  -1.731323      2.783295 
1 1 1 4  24 2  o 210.9385 2.215487  445.7499       9.346349  443.5450       13.15598  447.9966       13.28036  210.4128 3.126233  211.4643 3.140095  -1.051559      4.430973 
1 1 1 4  24 3  o 283.9047 2.664268  806.4536       14.60429  801.0759       18.36591  815.7018       24.08489  282.7266 3.247998  285.0828 4.224192  -2.356232      5.328535 
1 1 1 4  24 4  o 133.4429 1.605690  177.9470       4.197311  176.5785       5.405042  180.0260       6.661873  132.8146 2.034807  134.0711 2.484455  -1.256470      3.211380 
1 1 1 4  24 5  o 104.2156 1.127325  108.1770       2.318230  105.7236       3.024154  111.6731       3.610056  102.7942 1.470975  105.6370 1.708708  -2.842773      2.254651 
1 1 1 4  24 6  o 170.6735 1.584839  291.7298       5.409243  293.1480       7.713084  290.3572       7.588097  171.0801 2.254231  170.2669 2.228295  0.8132019      3.169678 
1 1 1 4  24 7  o 204.2070 2.164911  418.2985       8.839385  411.6653       12.32655  425.3205       12.68261  202.5454 3.042909  205.8685 3.080270  -3.323120      4.329822 
1 1 1 4  24 8  o 93.47929 1.020185  87.81137       1.873923  85.52051       2.917364  89.42046       2.445020  92.42921 1.578161  94.52937 1.293259  -2.100159      2.040371 
1 1 1 4  24 9  o 101.8271 1.230710  103.6630       2.473858  104.9749       3.830012  102.7238       3.240535  102.3668 1.870729  101.2873 1.599675  1.079521       2.461420 
1 1 1 4  24 10 o 113.6380 1.228565  129.3596       2.791808  129.9157       3.986860  128.8244       3.910668  113.8761 1.750525  113.3999 1.724282  0.4761963      2.457129 
1 1 1 4  24 11 o 44.68098 1.362427  20.00586       1.216759  20.15922       1.754369  19.86371       1.689006  44.84431 1.956066  44.51765 1.897007  0.3266678      2.724854 
1 1 1 4  24 12 o 68.12283 1.208268  46.54847       1.645478  47.31582       2.305346  45.75151       2.349393  68.69862 1.677870  67.54704 1.739079  1.151573       2.416535 
1 1 1 4  24 13 o 70.70046 1.445367  49.66349       1.984805  47.88029       2.502335  52.68854       3.259198  69.04986 1.811977  72.35107 2.252350  -3.301208      2.890733 
1 1 1 4  24 14 o 63.97436 1.401796  41.22818       1.793533  41.00048       2.525324  41.45993       2.547702  63.79690 1.979191  64.15182 1.985682  -0.3549194     2.803592 
1 1 1 4  24 15 o 45.77450 1.647221  21.08701       1.500891  19.93528       2.008111  22.54471       2.259158  44.38362 2.262221  47.16539 2.394933  -2.781769      3.294442 
1 1 1 4  24 16 o 26.72215 4.086354  8.265798       2.178610  5.969283       3.067655  10.60277       3.094560  22.31564 6.487396  31.12866 4.970597  -8.813013      8.172708 
1 1 1 4  24 17 o 15.58958 4.451987  1.920056       2.114681  1.150899       2.725344  3.083798       3.352292  13.93081 5.830098  17.24834 6.729837  -3.317531      8.903974 
1 1 1 4  24 18 o 21.78160 3.824605  6.323847       1.733746  8.041067       2.322371  4.161884       2.605809  25.95869 4.640678  17.60450 6.080668  8.354193       7.649211 
1 1 1 4  24 19 o 24.57830 3.460237  7.765554       1.668638  10.92106       2.419537  4.903472       2.304301  30.55540 3.959261  18.60120 5.676021  11.95420       6.920474 
1 1 1 4  25 0  f 7.920427 3.013798  0.8943569      0.6261953 0.9544238      0.7409680 0.7442514      1.171331  8.029960 3.930246  7.810894 4.570019  0.000000       0.000000 
1 1 1 4  25 1  o 132.9303 1.331500  177.2528       3.518434  172.8974       5.238464  180.8326       4.749086  131.4329 1.992829  134.4277 1.766409  -2.994858      2.663000 
1 1 1 4  25 2  o 267.9270 2.633045  718.3809       13.91245  731.2885       21.63933  709.2863       18.16414  269.9024 4.008732  265.9516 3.414933  3.950806       5.266089 
1 1 1 4  25 3  o 236.1798 2.632986  560.1105       11.75654  560.8388       14.44454  558.6810       20.23528  236.5423 3.053267  235.8173 4.290458  0.7250366      5.265973 
1 1 1 4  25 4  o 203.7759 1.868573  415.9799       7.615359  414.1855       10.74958  417.7879       10.79002  203.3347 2.643322  204.2172 2.641800  -0.8825531     3.737146 
1 1 1 4  25 5  o 191.5855 1.916369  367.5098       7.246081  370.2022       11.21264  365.5791       9.495184  192.1528 2.917636  191.0183 2.485413  1.134521       3.832738 
1 1 1 4  25 6  o 91.96695 1.189729  83.83170       2.122415  88.02190       3.490212  81.37299       2.673550  93.76219 1.861204  90.17171 1.482477  3.590485       2.379458 
1 1 1 4  25 7  o 128.8282 1.248446  166.0773       3.214118  168.5088       4.653287  163.8589       4.444776  129.7268 1.793495  127.9296 1.737197  1.797264       2.496893 
1 1 1 4  25 8  o 91.91148 1.401694  84.57456       2.443098  84.86567       4.185692  84.42414       3.008796  92.00252 2.274771  91.82043 1.638413  0.1820831      2.803387 
1 1 1 4  25 9  o 116.0302 1.408300  134.8999       3.267922  134.7733       4.645090  135.0239       4.598346  115.9751 2.002624  116.0854 1.980588  -0.1103287     2.816599 
1 1 1 4  25 10 o 72.73786 1.173219  53.27969       1.696436  49.66115       2.485464  56.43572       2.321197  70.40540 1.765109  75.07032 1.546015  -4.664917      2.346438 
1 1 1 4  25 11 o 81.96831 1.167265  67.32169       1.911892  63.55516       2.681298  71.21751       2.726928  79.63280 1.683539  84.30381 1.617322  -4.671005      2.334530 
1 1 1 4  25 12 o 35.41391 1.590215  12.13091       1.101450  10.36533       1.391138  15.09734       1.803200  32.10215 2.166737  38.72567 2.328172  -6.623520      3.180430 
1 1 1 4  25 13 o 65.32503 1.370859  42.91193       1.785432  42.24554       2.422593  43.70422       2.641558  64.78650 1.869674  65.86355 2.005326  -1.077049      2.741717 
1 1 1 4  25 14 o 31.53424 2.146248  10.07934       1.349064  9.601803       1.819954  10.66175       2.009884  30.72234 2.961940  32.34615 3.106837  -1.623816      4.292496 
1 1 1 4  25 15 o 31.33395 2.224641  10.02268       1.387935  9.001595       1.866127  11.28675       2.076331  29.56071 3.156432  33.10719 3.135770  -3.546488      4.449282 
1 1 1 4  25 16 o 16.25721 4.361601  2.626345       1.962790  3.111203       2.759743  2.130033       2.792150  17.01586 6.219176  15.49856 6.116871  1.517296       8.723203 
1 1 1 4  25 17 o 55.25237 2.304043  32.37400       2.532019  28.19857       3.522471  36.83800       3.642159  51.39896 3.426598  59.10579 3.081051  -7.706825      4.608085 
1 1 1 4  25 18 o 14.80639 4.064502  2.812529       1.715623  2.917717       2.223193  2.657665       2.697544  14.97065 5.565508  14.64213 5.925017  0.3285189      8.129004 
1 1 1 4  26 0  o 62.17603 0.9882660 38.71950       1.227390  39.59237       1.747888  37.87037       1.723943  62.86872 1.391627  61.48335 1.403586  0.000000       0.000000 
1 1 1 4  26 1  o 197.1588 2.209693  388.2851       8.176647  385.7054       9.953937  393.6373       14.33789  196.2370 2.536203  198.0806 3.619205  -1.843658      4.419386 
1 1 1 4  26 2  o 149.8330 1.695071  223.7623       4.761429  221.8067       5.787035  227.8604       8.377383  148.8613 1.943768  150.8048 2.777559  -1.943466      3.390143 
1 1 1 4  26 3  o 207.2062 1.961787  427.1820       7.803221  419.5052       9.710730  441.1740       13.10993  204.6572 2.372437  209.7551 3.125056  -5.097916      3.923574 
1 1 1 4  26 4  o 78.31172 0.9468048 60.55994       1.468034  66.89018       2.279291  56.07236       1.919094  81.76137 1.393868  74.86208 1.281753  6.899284       1.893610 
1 1 1 4  26 5  o 133.5379 1.450606  178.5883       3.874023  178.7834       5.507841  178.3973       5.450008  133.6091 2.061177  133.4667 2.041711  0.1424408      2.901213 
1 1 1 4  26 6  o 102.6865 1.138610  104.9909       2.283234  108.1249       3.671935  103.0153       2.915372  103.9183 1.766741  101.4546 1.436786  2.463699       2.277219 
1 1 1 4  26 7  o 66.70300 1.121131  44.54475       1.415377  44.54742       2.432842  44.54338       1.740190  66.69180 1.823944  66.71420 1.304212  -0.2239227E-01 2.242263 
1 1 1 4  26 8  o 106.7734 1.101198  113.9823       2.349938  109.2182       3.254459  119.1720       3.396734  104.4455 1.557971  109.1013 1.556688  -4.655792      2.202397 
1 1 1 4  26 9  o 102.1530 1.076680  104.3594       2.196588  106.9420       3.208091  102.0799       3.013885  103.3385 1.552224  100.9675 1.492502  2.370995       2.153361 
1 1 1 4  26 10 o 22.28439 1.958454  4.925407       0.8023930 5.155138       1.472507  4.828382       0.9569496 22.62852 3.253651  21.94027 2.180807  0.6882553      3.916908 
1 1 1 4  26 11 o 79.81833 1.168300  63.79533       1.863475  65.32124       2.702315  62.41180       2.573132  80.72504 1.673777  78.91162 1.630388  1.813423       2.336599 
1 1 1 4  26 12 o 29.84078 2.124616  9.065575       1.258537  8.065909       1.817994  9.985516       1.743992  28.22597 3.220429  31.45559 2.772150  -3.229626      4.249233 
1 1 1 4  26 13 o 14.23604 3.486534  1.897466       1.243975  2.592714       1.718562  1.132251       1.802965  15.75905 4.920846  12.71303 4.940541  3.046024       6.973068 
1 1 1 4  26 14 o 52.32178 1.574439  27.51972       1.641807  29.69868       2.450196  25.74416       2.211796  54.18097 2.261122  50.46260 2.191520  3.718372       3.148878 
1 1 1 4  26 15 o 45.75645 2.636420  20.63335       1.960140  24.31804       4.422407  19.73251       2.186659  47.56119 4.649177  43.95172 2.487570  3.609470       5.272840 
1 1 1 4  26 16 o 38.93714 2.997895  16.33698       2.281659  16.43525       2.945617  16.18956       3.607605  39.39005 3.739037  38.48422 4.687122  0.9058304      5.995791 
1 1 1 4  26 17 f 30.26414 3.436881  10.50758       1.994140  8.144273       2.682393  13.42742       2.981549  25.91965 5.356665  34.60863 4.307522  -8.688982      6.873762 
1 1 1 4  26 18 o 11.24032 3.503766  -0.3839977     1.609192  -2.244316      2.120900  2.139840       2.470343  8.599425 4.145180  13.88121 5.650043  -5.281782      7.007532 
1 1 1 4  27 0  o 210.0737 2.710881  442.7114       11.38122  443.2688       16.10430  442.1552       16.08668  210.2060 3.833445  209.9414 3.834086  0.000000       0.000000 
1 1 1 4  27 1  o 74.13564 0.8356208 54.83738       1.224278  54.05415       1.606568  55.92216       1.890709  73.50824 1.092781  74.76302 1.264468  -1.254784      1.671242 
1 1 1 4  27 2  o 61.57231 0.7721202 37.74016       0.9362898 36.89911       1.215693  38.96638       1.467909  60.73510 1.000816  62.40952 1.176030  -1.674423      1.544240 
1 1 1 4  27 3  o 40.75441 0.7431291 16.59300       0.5996336 16.46068       0.7922388 16.77047       0.9175047 40.56544 0.9764947 40.94337 1.120456  -0.3779221     1.486258 
1 1 1 4  27 4  o 34.35093 0.8832000 11.81557       0.6042466 11.70711       0.8942115 11.90671       0.8197085 34.20480 1.307143  34.49706 1.188085  -0.2922554     1.766400 
1 1 1 4  27 5  o 100.3384 1.230808  97.11835       2.266979  110.0392       4.246888  91.96957       2.680873  104.8136 2.025925  95.86327 1.398279  8.950279       2.461617 
1 1 1 4  27 6  o 56.08678 0.9443564 30.78442       0.9918032 33.45127       1.775210  29.57424       1.195848  57.80623 1.535483  54.36732 1.099786  3.438915       1.888713 
1 1 1 4  27 7  f 175.2186 1.899139  307.6583       6.648441  298.2515       9.152566  318.1669       9.673693  172.3947 2.654538  178.0426 2.716680  -5.647842      3.798279 
1 1 1 4  27 8  f 110.2485 1.747815  122.7692       3.174482  123.3887       3.591706  120.5579       6.786054  110.9976 1.617920  109.4994 3.098672  1.498268       3.495631 
1 1 1 4  27 9  o 74.60092 0.9477264 55.76284       1.412583  54.38434       2.028134  57.06159       1.968586  73.70249 1.375893  75.49935 1.303710  -1.796860      1.895453 
1 1 1 4  27 10 o 46.21210 1.220746  20.92083       1.026583  22.57440       1.931938  20.27023       1.211826  47.43422 2.036439  44.98997 1.346774  2.444248       2.441492 
1 1 1 4  27 11 o 10.61949 3.088547  0.3255998      1.074524  0.8538572      1.496165  -0.2371113     1.544185  11.51170 4.495065  9.727281 4.236848  1.784421       6.177094 
1 1 1 4  27 12 o 39.79285 2.736881  18.62900       1.714263  20.76064       1.978231  12.20213       3.434938  45.38066 2.179597  34.20504 5.021099  11.17562       5.473763 
1 1 1 4  27 13 o 31.95484 2.132830  10.32071       1.355744  11.04393       2.049080  9.757601       1.808080  32.92611 3.111634  30.98357 2.917804  1.942535       4.265660 
1 1 1 4  27 14 o 49.53790 1.506745  24.81773       1.491985  23.73566       2.098641  25.92352       2.121517  48.43681 2.166370  50.63900 2.094747  -2.202190      3.013490 
1 1 1 4  27 15 o 24.55549 3.854917  7.447190       1.969769  3.396982       3.008286  10.48692       2.606141  17.76446 6.493151  31.34652 4.156985  -13.58206      7.709834 
1 1 1 4  27 16 o 40.14159 2.719211  16.75046       2.146732  14.72745       2.747075  19.92374       3.440531  37.21598 3.690719  43.06721 3.994374  -5.851223      5.438422 
1 1 1 4  27 17 o 22.92188 4.377231  7.134803       2.052087  6.999691       2.834618  7.283590       2.974621  22.78385 6.098309  23.05990 6.281022  -0.2760525     8.754462 
1 1 1 4  27 18 o 11.35909 3.416164  -0.6064213E-02 1.461723  -1.923990      1.904544  2.743005       2.280174  8.218838 3.953453  14.49933 5.572334  -6.280497      6.832327 
1 1 1 4  28 0  o 5.501374 2.554064  -0.2575342     0.6612148 0.3878865      1.079655  -0.6449058     0.8364261 6.770201 4.175228  4.232547 2.942863  0.000000       0.000000 
1 1 1 4  28 1  o 111.7170 1.146800  124.2525       2.519985  128.5332       3.969033  121.3615       3.261759  113.3119 1.751376  110.1221 1.480974  3.189774       2.293600 
1 1 1 4  28 2  o 107.2907 1.028667  115.1905       2.207106  116.0371       3.147892  114.3719       3.095407  107.6780 1.461716  106.9034 1.447760  0.7746277      2.057333 
1 1 1 4  28 3  o 151.5106 2.202572  227.9583       4.924825  226.7792       5.375786  234.1147       12.28377  150.4977 1.786003  152.5234 4.026846  -2.025711      4.405144 
1 1 1 4  28 4  o 83.35667 1.009517  69.36244       1.657894  68.52599       2.159475  70.56316       2.587333  82.75186 1.304790  83.96148 1.540786  -1.209618      2.019033 
1 1 1 4  28 5  o 135.7982 1.719819  184.7988       4.540307  185.4018       7.345125  184.4259       5.775964  135.9342 2.701721  135.6621 2.128805  0.2721100      3.439638 
1 1 1 4  28 6  o 133.5279 1.495528  178.6929       3.993500  179.2703       5.691856  178.1331       5.604482  133.7385 2.127980  133.3174 2.101933  0.4211426      2.991056 
1 1 1 4  28 7  o 98.41156 1.036886  96.97041       2.040466  94.90863       2.886900  99.02859       2.884412  97.36489 1.482516  99.45822 1.450062  -2.093330      2.073773 
1 1 1 4  28 8  o 111.4473 1.226334  123.8138       2.698996  120.7291       3.526781  128.1741       4.193003  109.7941 1.606089  113.1005 1.853662  -3.306458      2.452669 
1 1 1 4  28 9  o 33.71909 1.163923  11.34989       0.7753593 11.64663       1.200466  11.13751       1.015616  34.09143 1.760657  33.34676 1.522811  0.7446709      2.327846 
1 1 1 4  28 10 o 70.50024 0.9830977 49.84258       1.383858  48.80401       2.003697  50.78980       1.913555  69.79315 1.435454  71.20732 1.343650  -1.414169      1.966195 
1 1 1 4  28 11 o 13.49987 3.636588  0.6815161      0.8549803 3.157112       2.892527  0.4445195      0.8949701 18.22275 6.395622  8.776999 3.463396  9.445750       7.273176 
1 1 1 4  28 12 o 24.39555 2.724995  5.854397       1.291555  5.097860       1.610046  7.219991       2.163136  22.31750 3.607139  26.47361 4.085456  -4.156118      5.449991 
1 1 1 4  28 13 o 47.36295 1.535397  22.59286       1.451603  24.61039       2.117543  20.80425       1.993795  49.35706 2.145126  45.36885 2.197318  3.988209       3.070793 
1 1 1 4  28 14 o 32.65389 2.103621  10.90626       1.362154  13.05574       2.010727  9.083099       1.851823  35.65556 2.819654  29.65223 3.122569  6.003326       4.207242 
1 1 1 4  28 15 o 20.20420 4.155108  4.946669       2.011403  1.716159       3.104281  7.284395       2.640720  15.32467 6.301468  25.08374 5.417675  -9.759071      8.310217 
1 1 1 4  28 16 o 49.65191 3.512257  24.68016       2.671609  34.36194       6.642114  22.81149       2.918063  52.85817 6.282958  46.44564 3.141375  6.412529       7.024514 
1 1 1 4  28 17 o 27.83074 3.940900  10.23340       2.140363  12.07021       2.974185  8.260261       3.082585  31.58378 4.708407  24.07770 6.320892  7.506075       7.881800 
1 1 1 4  29 0  o 76.68835 1.129758  58.91890       1.731065  59.19779       2.443207  58.63775       2.453014  76.87144 1.590669  76.50526 1.604739  0.000000       0.000000 
1 1 1 4  29 1  o 33.57657 0.7519738 11.29693       0.5039095 10.47930       0.7140742 12.10799       0.7112057 32.36387 1.103197  34.78927 1.022162  -2.425400      1.503948 
1 1 1 4  29 2  f 150.9765 1.397395  227.8010       4.212610  220.0407       5.761883  236.7128       6.174564  148.2241 1.943639  153.7289 2.008263  -5.504852      2.794791 
1 1 1 4  29 3  o 72.75917 0.8769634 52.89129       1.272674  51.91157       1.730052  54.04673       1.878803  72.02750 1.200966  73.49084 1.278257  -1.463341      1.753927 
1 1 1 4  29 4  o 162.4318 1.645113  263.9724       5.265622  267.8434       8.206796  261.2636       6.864995  163.4063 2.511163  161.4573 2.125947  1.948944       3.290227 
1 1 1 4  29 5  o 99.41259 1.029914  98.93392       2.046933  98.93627       2.935958  98.93172       2.855328  99.41226 1.476658  99.41292 1.436095  -0.6561279E-03 2.059827 
1 1 1 4  29 6  o 63.90639 0.8720387 40.81635       1.112689  41.78644       1.629177  39.96823       1.523313  64.61599 1.260661  63.19680 1.205213  1.419193       1.744077 
1 1 1 4  29 7  o 27.62035 1.231601  7.642760       0.6796520 7.632992       0.9832808 7.651696       0.9404925 27.60233 1.781155  27.63836 1.701426  -0.3603172E-01 2.463202 
1 1 1 4  29 8  o 50.96313 1.268137  25.92029       1.286765  27.08945       1.929202  24.98330       1.727054  51.99054 1.855340  49.93573 1.729276  2.054802       2.536273 
1 1 1 4  29 9  o 61.92816 0.9267773 38.47909       1.141105  37.66694       1.699133  39.14632       1.540096  61.32683 1.385310  62.52949 1.231496  -1.202660      1.853555 
1 1 1 4  29 10 o 63.39964 0.9569089 39.83942       1.200396  43.23935       1.865565  37.43715       1.568143  65.67521 1.420296  61.12408 1.282754  4.551132       1.913818 
1 1 1 4  29 11 o 39.37804 1.070967  15.59612       0.8418559 14.97031       1.212226  16.17913       1.170024  38.60778 1.569924  40.14830 1.457127  -1.540512      2.141934 
1 1 1 4  29 12 o 90.29651 1.248903  82.01792       2.255318  81.26921       3.170215  82.78513       3.209144  89.88013 1.763579  90.71290 1.768847  -0.8327713     2.497805 
1 1 1 4  29 13 o 14.99991 3.495903  2.279866       1.229206  1.783709       1.706261  2.815198       1.772341  13.77416 4.904219  16.22567 4.983370  -2.451514      6.991805 
1 1 1 4  29 14 o 10.55044 3.416897  -0.7725406     1.465562  -2.286583      2.980912  -0.2899063     1.683020  11.23733 5.266347  9.863551 4.355035  1.373775       6.833794 
1 1 1 4  29 15 o 27.26233 3.886890  8.594450       2.075567  10.43429       2.929198  6.739213       2.941431  30.85055 4.747401  23.67410 6.155797  7.176445       7.773779 
1 1 1 4  29 16 o 13.56120 4.530309  -1.013581      2.449590  -1.430483      2.710922  0.8413893      5.718323  10.83284 5.063836  16.28955 7.513479  -5.456717      9.060618 
1 1 1 4  29 17 o 30.76030 3.154164  11.14345       1.931535  10.28554       2.584417  12.22904       2.907189  29.51968 4.377447  32.00092 4.542352  -2.481236      6.308328 
1 1 1 4  30 0  o 68.67711 1.071990  47.20705       1.469850  48.66969       2.126674  45.86937       2.033799  69.69494 1.527334  67.65929 1.504627  0.000000       0.000000 
1 1 1 4  30 1  o 34.55183 0.7587597 11.93021       0.5239725 12.54057       0.7550993 11.36338       0.7276790 35.40324 1.066427  33.70041 1.079629  1.702831       1.517519 
1 1 1 4  30 2  o 147.1438 1.475807  216.9978       4.299963  217.0984       5.694924  216.8643       6.558170  147.2059 1.934340  147.0818 2.229430  0.1241455      2.951615 
1 1 1 4  30 3  o 78.76409 0.8686581 62.39127       1.350410  64.11044       1.785463  60.09327       2.064269  80.04351 1.115308  77.48467 1.332050  2.558838       1.737316 
1 1 1 4  30 4  o 66.03914 0.8800450 43.64125       1.162279  43.33798       1.632960  43.95263       1.654678  65.80679 1.240723  66.27149 1.248408  -0.4647064     1.760090 
1 1 1 4  30 5  o 97.97977 1.028816  96.12580       2.015614  95.16307       2.872080  97.06013       2.829417  97.49489 1.472939  98.46465 1.436768  -0.9697571     2.057632 
1 1 1 4  30 6  o 35.42893 1.020559  12.56739       0.7231347 12.56870       1.019812  12.56606       1.025546  35.43091 1.439156  35.42695 1.447409  0.3955841E-02  2.041118 
1 1 1 4  30 7  f 160.8844 1.643105  260.1002       5.249475  262.9844       7.039437  256.4870       7.879074  161.9250 2.173672  159.8439 2.464616  2.081116       3.286211 
1 1 1 4  30 8  o 100.9370 1.241844  103.2747       2.436501  97.03078       3.873014  107.3644       3.134460  98.35204 1.968954  103.5221 1.513909  -5.170013      2.483687 
1 1 1 4  30 9  f 146.4694 1.555529  214.0654       4.442196  223.2096       7.193635  208.4293       5.647645  148.8927 2.415712  144.0461 1.960360  4.846558       3.111057 
1 1 1 4  30 10 f 40.95991 1.231372  16.27884       0.9233447 18.24289       1.733625  15.50106       1.090958  42.59746 2.034893  39.32235 1.387198  3.275112       2.462744 
1 1 1 4  30 11 o 40.88445 1.248540  16.94702       1.006726  17.76195       1.337259  15.88097       1.529474  42.04974 1.590092  39.71917 1.925360  2.330563       2.497079 
1 1 1 4  30 12 o 56.17155 1.338293  31.05340       1.333257  33.43613       2.613978  30.21558       1.550037  57.49565 2.273197  54.84746 1.413044  2.648190       2.676587 
1 1 1 4  30 13 f 52.88227 1.401606  28.31440       1.482081  28.78299       2.123219  27.86910       2.069761  53.30566 1.991551  52.45889 1.972745  0.8467712      2.803213 
1 1 1 4  30 14 o 16.45789 4.000576  3.024781       1.481841  1.878215       3.265878  3.322025       1.662865  15.76628 6.469920  17.14950 4.707291  -1.383223      8.001153 
1 1 1 4  30 15 f 26.09884 4.123195  8.422955       2.129000  6.604930       3.290752  9.731709       2.792059  22.67407 6.756039  29.52361 4.728519  -6.849537      8.246390 
1 1 1 4  30 16 o 21.51114 5.451493  5.280320       2.054324  4.518172       2.162001  12.36500       6.591684  18.73239 5.446384  24.28989 9.445211  -5.557505      10.90299 
1 1 1 4  30 17 o 17.83285 3.912177  3.870892       1.627244  1.871551       2.048635  7.288681       2.678513  12.92196 5.190413  22.74374 5.854923  -9.821777      7.824354 
1 1 1 4  31 0  o 52.48841 0.9874114 27.60963       1.034693  28.30452       1.481657  26.94819       1.445563  53.13412 1.396398  51.84271 1.396423  0.000000       0.000000 
1 1 1 4  31 1  o 61.38500 0.7890629 37.72253       0.9572919 37.82309       1.261543  37.58602       1.469832  61.48442 1.025905  61.28558 1.199167  0.1988449      1.578126 
1 1 1 4  31 2  o 144.1848 1.343062  208.1444       3.871309  211.9476       5.574504  204.6014       5.380371  145.4541 1.916242  142.9156 1.882360  2.538498       2.686124 
1 1 1 4  31 3  o 8.910464 2.293845  0.6298980      0.5265252 0.7830788      0.8089370 0.5173005      0.6935483 9.517632 3.377988  8.303296 3.104207  1.214336       4.587691 
1 1 1 4  31 4  o 23.62018 1.465117  5.937672       0.6388478 4.588834       1.065078  6.695654       0.7984197 21.38254 2.490533  25.85782 1.543865  -4.475281      2.930235 
1 1 1 4  31 5  o 81.69373 0.9866475 66.70063       1.608200  65.26495       2.189757  68.38176       2.369544  80.74356 1.355995  82.64389 1.433587  -1.900330      1.973295 
1 1 1 4  31 6  f 102.5155 1.074775  105.2221       2.202542  106.0633       3.170319  104.4372       3.062223  102.9095 1.540343  102.1216 1.499303  0.7879028      2.149550 
1 1 1 4  31 7  o 65.25497 0.9186023 42.64540       1.196453  42.52801       1.747131  42.74907       1.641852  65.16759 1.340491  65.34234 1.256346  -0.1747437     1.837205 
1 1 1 4  31 8  o 44.27081 0.9348450 19.62600       0.8244022 19.71850       1.223221  19.54901       1.115915  44.36293 1.378652  44.17867 1.262957  0.1842613      1.869690 
1 1 1 4  31 9  o 41.72868 0.9975465 17.39422       0.8256187 17.90376       1.258889  17.00966       1.093669  42.25747 1.489546  41.19990 1.327271  1.057568       1.995093 
1 1 1 4  31 10 o 35.80730 1.107430  12.98646       0.7783325 12.30165       1.205829  13.47556       1.019052  34.97372 1.723907  36.64089 1.390594  -1.667168      2.214860 
1 1 1 4  31 11 o 14.94125 2.462603  2.423545       0.7221556 1.969537       1.100562  2.766823       0.9569876 13.64853 3.859649  16.23396 3.059537  -2.585438      4.925206 
1 1 1 4  31 12 o 53.34528 1.262143  28.76796       1.281781  28.98734       1.589650  28.36023       2.167121  53.69979 1.480127  52.99076 2.044810  0.7090263      2.524287 
1 1 1 4  31 13 o 31.14478 2.519809  8.425030       1.061931  12.75700       3.178077  7.880570       1.126690  34.42136 4.616431  27.86819 2.021463  6.553169       5.039618 
1 1 1 4  31 14 o 28.41234 3.954836  9.329424       2.165441  8.873631       2.981063  9.838590       3.150772  27.66850 5.582773  29.15619 5.603175  -1.487696      7.909673 
1 1 1 4  31 15 o 11.93227 3.776908  -0.8375978E-01 1.825688  -0.5873263     2.975525  0.2202744      2.312046  12.14642 5.532277  11.71813 5.143350  0.4282856      7.553816 
1 1 1 4  31 16 o 19.38176 3.681446  5.058110       1.462791  4.679631       2.093467  5.419194       2.044790  18.48214 5.354765  20.28137 5.053581  -1.799232      7.362893 
1 1 1 4  32 0  o 7.563253 2.894753  0.7910074      0.6224175 0.4994312      0.8815725 1.080816       0.8788961 6.597775 3.917433  8.528732 4.262875  0.000000       0.000000 
1 1 1 4  32 1  o 115.4119 1.101011  133.3622       2.541120  131.9919       3.561707  134.7828       3.626541  114.8088 1.551147  116.0151 1.562961  -1.206223      2.202023 
1 1 1 4  32 2  o 106.2799 1.110135  112.3537       2.320435  117.2351       3.662630  109.0808       2.999112  108.1825 1.692802  104.3773 1.436669  3.805153       2.220269 
1 1 1 4  32 3  o 155.8202 1.583853  242.9959       4.890705  239.7744       6.472157  247.2838       7.467042  154.6480 2.092545  156.9924 2.378155  -2.344376      3.167706 
1 1 1 4  32 4  o 120.6540 1.442783  145.4799       3.307683  144.4743       4.077350  147.4155       5.656848  120.0928 1.697583  121.2153 2.333390  -1.122475      2.885567 
1 1 1 4  32 5  o 140.2138 1.464362  196.3157       4.050705  192.3046       5.284407  202.0306       6.307569  138.5134 1.907544  141.9142 2.222318  -3.400864      2.928724 
1 1 1 4  32 6  o 104.6935 1.181676  109.6471       2.451165  108.4004       3.243225  111.3078       3.743235  104.0157 1.559007  105.3713 1.776212  -1.355591      2.363351 
1 1 1 4  32 7  o 73.62782 0.9315647 54.30277       1.368308  54.24783       2.007213  54.35046       1.870205  73.58873 1.363804  73.66692 1.269365  -0.7818604E-01 1.863129 
1 1 1 4  32 8  o 82.14765 0.9807402 67.59618       1.606138  68.15473       2.372749  67.12380       2.182059  82.45346 1.438841  81.84184 1.333095  0.6116180      1.961480 
1 1 1 4  32 9  o 16.17296 2.185548  2.766926       0.6626592 2.499977       1.094550  2.921384       0.8325821 15.34064 3.621288  17.00528 2.448011  -1.664636      4.371097 
1 1 1 4  32 10 o 41.83514 1.067384  17.43479       0.8894669 19.48979       1.327876  15.76232       1.197929  44.05341 1.507120  39.61687 1.511893  4.436546       2.134767 
1 1 1 4  32 11 o 72.53545 1.162178  53.02465       1.602051  52.65777       2.724124  53.21863       1.980800  72.27338 1.884597  72.79752 1.360486  -0.5241394     2.324356 
1 1 1 4  32 12 o 29.00485 1.325987  8.452709       0.7630690 8.967653       1.167821  8.069053       1.008014  29.75420 1.962448  28.25549 1.783749  1.498714       2.651973 
1 1 1 4  32 13 o 22.69466 1.904873  5.504963       0.8284197 4.357769       1.278076  6.336145       1.087894  20.46369 3.122790  24.92563 2.182279  -4.461939      3.809745 
1 1 1 4  32 14 o 12.43319 3.400181  1.410263       1.066120  -0.1814455     2.701956  1.703768       1.160258  12.27663 5.456756  12.58976 4.058169  -0.3131294     6.800362 
1 1 1 4  32 15 o 10.97668 3.521634  -0.5133850E-01 1.480757  -0.5907179     3.055965  0.1141553      1.692747  11.93733 5.500936  10.01602 4.398559  1.921314       7.043267 
1 1 1 4  32 16 o 14.32576 3.853687  2.531995       1.511317  2.364694       1.968267  2.772329       2.359073  13.91868 5.224290  14.73283 5.666604  -0.8141508     7.707374 
1 1 1 4  33 0  o 286.2096 3.699448  826.5101       21.15907  832.7856       30.14032  820.4120       29.71117  287.2729 5.249854  285.1463 5.213702  0.000000       0.000000 
1 1 1 4  33 1  o 44.52164 0.7496335 19.83286       0.6674412 19.99514       0.9514491 19.67562       0.9365362 44.70082 1.064241  44.34246 1.056027  0.3583679      1.499267 
1 1 1 4  33 2  o 72.24438 0.8687318 52.33927       1.240449  51.58856       1.898863  52.89811       1.638347  71.78627 1.322581  72.70248 1.126747  -0.9162140     1.737464 
1 1 1 4  33 3  o 70.40324 0.9805030 49.39401       1.269522  49.03880       1.518588  50.21844       2.313495  70.00154 1.084682  70.80493 1.633711  -0.8033905     1.961006 
1 1 1 4  33 4  o 133.8649 1.408975  179.4805       3.734420  178.2741       4.935921  181.0956       5.710989  133.3642 1.850543  134.3656 2.125168  -1.001465      2.817951 
1 1 1 4  33 5  o 66.97768 0.9040507 44.92234       1.210858  45.17151       1.701175  44.66648       1.723875  67.16676 1.266382  66.78859 1.290546  0.3781738      1.808101 
1 1 1 4  33 6  o 8.358080 2.350508  0.3716922      0.5813723 0.3784996      0.8962431 0.3667468      0.7638943 8.625206 3.446087  8.090954 3.197505  0.5342522      4.701017 
1 1 1 4  33 7  o 33.08515 1.056468  11.03840       0.6934257 10.40412       1.030803  11.56269       0.9371743 32.20548 1.600353  33.96482 1.379625  -1.759335      2.112935 
1 1 1 4  33 8  o 39.56252 0.9773823 15.66416       0.7689085 15.99716       1.156230  15.40013       1.029561  39.93317 1.447706  39.19187 1.313488  0.7413025      1.954765 
1 1 1 4  33 9  o 20.38198 1.572366  4.188239       0.6300593 4.206674       0.9867841 4.175550       0.8186589 20.40346 2.418178  20.36050 2.010410  0.4296112E-01  3.144731 
1 1 1 4  33 10 o 95.69275 1.531832  92.36490       2.920443  93.56387       4.336028  91.36938       3.951027  96.22281 2.253119  95.16268 2.075933  1.060127       3.063665 
1 1 1 4  33 11 o 44.89215 1.041120  20.25890       0.9309598 20.35935       1.381716  20.17539       1.259858  44.98288 1.535824  44.80141 1.406047  0.1814690      2.082240 
1 1 1 4  33 12 o 22.90404 1.683035  5.375502       0.7629328 5.209223       1.154943  5.504237       1.016220  22.55159 2.560668  23.25648 2.184812  -0.7048874     3.366070 
1 1 1 4  33 13 o 35.11371 1.358435  12.69699       0.9194945 11.82234       1.486432  13.23914       1.170268  34.04165 2.183254  36.18576 1.617028  -2.144115      2.716870 
1 1 1 4  33 14 o 24.29583 1.810870  6.150724       0.8785619 5.843906       1.252676  6.447748       1.232517  23.66651 2.646517  24.92515 2.472437  -1.258642      3.621740 
1 1 1 4  33 15 f 20.19675 2.848902  6.524671       1.014281  1.763097       2.180528  7.839385       1.145782  12.98500 5.300571  27.40851 2.090195  -14.42350      5.697804 
1 1 1 4  33 16 o 10.97724 3.310501  0.4372376      1.398285  1.979850       1.899545  -1.387316      2.065853  12.95405 5.063543  9.000437 4.265936  3.953610       6.621003 
1 1 1 4  34 0  o 30.04353 1.314562  9.137219       0.7791764 9.117973       1.047616  9.161047       1.165655  30.02778 1.756941  30.05929 1.955876  0.000000       0.000000 
1 1 1 4  34 1  o 141.5437 1.431816  201.0013       4.015957  200.1112       6.100469  201.6820       5.335025  141.2404 2.159605  141.8470 1.880556  -0.6066284     2.863632 
1 1 1 4  34 2  o 107.5336 1.217934  115.7315       2.616583  119.0161       3.807533  112.7922       3.601842  108.9742 1.746989  106.0931 1.697492  2.881088       2.435867 
1 1 1 4  34 3  o 113.4534 1.311160  127.5813       2.700065  125.5765       3.192772  132.6151       5.059238  111.9701 1.425725  114.9367 2.200880  -2.966583      2.622320 
1 1 1 4  34 4  o 26.75863 1.186169  7.211257       0.6304445 6.831256       0.9334105 7.530034       0.8549176 26.10315 1.787927  27.41412 1.559265  -1.310978      2.372339 
1 1 1 4  34 5  o 47.37101 0.9581879 22.32155       0.8975052 21.45058       1.173772  23.54761       1.392634  46.27269 1.268321  48.46934 1.436614  -2.196648      1.916376 
1 1 1 4  34 6  o 43.01080 0.9400502 18.53161       0.8051292 18.61163       1.196885  18.46548       1.088120  43.09142 1.388774  42.93018 1.267314  0.1612473      1.880100 
1 1 1 4  34 7  o 68.72728 0.9199088 47.39270       1.263005  46.34569       1.817981  48.36950       1.755950  67.98814 1.336984  69.46643 1.263884  -1.478294      1.839818 
1 1 1 4  34 8  o 38.39924 1.026607  14.84837       0.7806563 14.44970       1.181535  15.15725       1.039991  37.92929 1.557549  38.86919 1.337809  -0.9398956     2.053215 
1 1 1 4  34 9  o 56.57249 1.014825  32.15604       1.146896  32.69186       1.592240  31.57826       1.653401  57.06887 1.395016  56.07610 1.474247  0.9927635      2.029649 
1 1 1 4  34 10 o 54.32037 1.181609  29.71971       1.186649  29.64063       2.130521  29.75528       1.428787  54.20094 1.965391  54.43979 1.312263  -0.2388496     2.363217 
1 1 1 4  34 11 o 36.57626 1.504819  14.37937       1.004866  15.88801       1.237006  11.45223       1.723059  39.69326 1.558207  33.45925 2.574861  6.234009       3.009638 
1 1 1 4  34 12 o 10.73713 2.715036  1.062844       0.7208778 1.216649       1.184669  0.9724063      0.9084222 11.34528 4.081732  10.12898 3.581223  1.216297       5.430073 
1 1 1 4  34 13 o 24.18618 1.860284  6.120680       0.8889526 5.407368       1.307204  6.734352       1.212471  22.78328 2.868781  25.58909 2.369118  -2.805815      3.720567 
1 1 1 4  34 14 o 24.01956 1.824651  6.077563       0.8761396 5.968990       1.250029  6.182403       1.228352  23.78630 2.627624  24.25282 2.532390  -0.4665165     3.649303 
1 1 1 4  34 15 o 15.34639 2.858272  3.538651       1.046079  -1.571923      2.810751  4.360333       1.127041  10.53890 4.986057  20.15387 2.796090  -9.614971      5.716545 
1 1 1 4  35 0  o 12.44419 3.227873  2.176939       0.7593986 2.422571       0.9313359 1.689657       1.311757  14.25095 3.790810  10.63743 5.225554  0.000000       0.000000 
1 1 1 4  35 1  o 93.01126 1.154286  86.79290       2.027507  86.99242       2.488721  86.39913       3.496222  93.20319 1.335105  92.81933 1.883348  0.3838654      2.308572 
1 1 1 4  35 2  o 63.15702 0.9281604 39.97189       1.112628  40.02494       1.372608  39.87025       1.899955  63.23304 1.085357  63.08101 1.505964  0.1520271      1.856321 
1 1 1 4  35 3  o 118.9560 1.265662  141.9574       2.997969  141.6040       4.052247  142.3848       4.455990  118.8113 1.705328  119.1006 1.870684  -0.2892456     2.531324 
1 1 1 4  35 4  o 6.383884 2.040651  -0.4555776     0.5613984 -0.2348644     0.7829148 -0.6891732     0.8054390 6.730354 2.971153  6.037416 2.798084  0.6929383      4.081302 
1 1 1 4  35 5  o 60.20860 0.8891866 36.26400       1.069104  37.25848       1.563516  35.39072       1.465155  60.98048 1.281980  59.43673 1.232533  1.543758       1.778373 
1 1 1 4  35 6  o 9.380288 2.418324  0.7216805      0.5877060 0.8579628      0.8826562 0.6131412      0.7877079 9.887353 3.526606  8.873223 3.310018  1.014130       4.836649 
1 1 1 4  35 7  o 43.12805 1.112738  18.10068       0.8847161 20.18532       1.638775  17.24319       1.051041  44.79179 1.829325  41.46431 1.267405  3.327484       2.225476 
1 1 1 4  35 8  o 45.18221 0.9657207 20.36560       0.8693305 21.86761       1.300800  19.15330       1.168631  46.67536 1.393455  43.68906 1.337441  2.986294       1.931441 
1 1 1 4  35 9  o 54.48197 1.216336  29.73376       1.294817  30.57882       2.077787  29.19722       1.655594  55.07461 1.886339  53.88932 1.536106  1.185287       2.432673 
1 1 1 4  35 10 o 52.66117 1.157002  28.01061       1.199908  28.17388       1.568727  27.78042       1.862755  52.88747 1.483080  52.43487 1.776256  0.4526062      2.314003 
1 1 1 4  35 11 o 43.20302 1.031802  18.75950       0.8881799 19.52740       1.324710  18.13241       1.197112  43.99171 1.505636  42.41433 1.411211  1.577385       2.063603 
1 1 1 4  35 12 o 33.73256 1.301934  11.73745       0.8472023 10.75366       1.360538  12.36051       1.082737  32.48754 2.093938  34.97758 1.547759  -2.490044      2.603869 
1 1 1 4  35 13 o 26.64129 1.693376  7.401581       0.8955044 6.816170       1.312734  7.911115       1.224712  25.58067 2.565872  27.70192 2.210518  -2.121254      3.386751 
1 1 1 4  35 14 o 35.50982 2.350762  13.30619       1.669503  13.30619       1.669503  ?              ?         35.50982 2.350762  ?        ?         ?              ?        
1 1 1 4  35 15 f 24.46864 3.520128  7.415894       1.448686  8.200369       2.987191  7.174654       1.656524  23.58859 6.236088  25.34868 3.267476  -1.760090      7.040255 
1 1 1 4  36 0  o 103.9842 1.765042  108.6481       3.460557  108.4838       4.243752  108.9742       5.978526  103.9618 2.042774  104.0066 2.878986  0.000000       0.000000 
1 1 1 4  36 1  o 14.11539 2.089954  2.044745       0.5538235 1.928319       0.6921164 2.251995       0.9234257 13.60265 2.638201  14.62812 3.242148  -1.025470      4.179907 
1 1 1 4  36 2  o 16.07684 1.558800  2.602371       0.5003148 2.789867       0.7092667 2.416677       0.7058494 16.65694 2.129043  15.49675 2.277411  1.160186       3.117599 
1 1 1 4  36 3  o 20.29252 1.378990  4.049034       0.5531422 3.345156       0.7278540 5.011313       0.8510323 18.24693 1.994456  22.33812 1.904888  -4.091190      2.757980 
1 1 1 4  36 4  o 23.70798 1.493376  5.575150       0.7026929 5.022850       0.9266957 6.322333       1.077863  22.34824 2.073308  25.06771 2.149904  -2.719463      2.986753 
1 1 1 4  36 5  o 24.02528 1.335880  5.876061       0.6344776 5.084141       0.9238315 6.583081       0.8729060 22.46117 2.056508  25.58940 1.705601  -3.128231      2.671760 
1 1 1 4  36 6  o 43.47813 0.9475971 18.95419       0.8204815 19.07341       1.219632  18.85563       1.108925  43.59670 1.398766  43.35955 1.278755  0.2371483      1.895194 
1 1 1 4  36 7  o 59.58725 0.9345919 35.62305       1.113599  35.79018       1.591460  35.46272       1.558783  59.72255 1.332378  59.45195 1.310960  0.2705956      1.869184 
1 1 1 4  36 8  o 20.28705 2.174536  4.491214       0.7269562 3.832608       1.420383  4.724958       0.8461806 18.93146 3.884949  21.64264 1.954892  -2.711184      4.349073 
1 1 1 4  36 9  o 59.12167 1.100656  34.88972       1.235110  36.20543       2.128253  34.22157       1.516636  59.89048 1.776788  58.35286 1.299538  1.537613       2.201312 
1 1 1 4  36 10 o 39.61395 0.9873129 15.79217       0.7749632 15.90995       1.180880  15.70306       1.027073  39.72461 1.486334  39.50328 1.299984  0.2213211      1.974626 
1 1 1 4  36 11 o 11.75229 2.622967  1.423551       0.6633945 1.575131       1.137917  1.345507       0.8165064 12.26266 4.021585  11.24192 3.368483  1.020734       5.245934 
1 1 1 4  36 12 o 46.37621 1.850222  21.91966       1.716125  21.91966       1.716125  ?              ?         46.37621 1.850222  ?        ?         ?              ?        
1 1 1 4  36 13 o 19.46700 2.156437  4.179968       0.8034263 3.480863       1.170637  4.802495       1.104664  17.59283 3.450015  21.34117 2.588105  -3.748335      4.312875 
1 1 1 4  36 14 o 17.58941 2.445655  3.518736       0.8385870 3.228209       1.239699  3.763818       1.138620  16.58962 3.813854  18.58920 3.062585  -1.999586      4.891309 
1 1 1 4  37 0  o 41.13615 1.148820  17.03532       0.9402584 18.35046       1.339822  15.75908       1.319855  42.71650 1.572924  39.55579 1.674831  0.000000       0.000000 
1 1 1 4  37 1  o 36.45954 0.9480824 13.30308       0.6728249 13.42134       1.086433  13.22950       0.8569306 36.58076 1.484979  36.33832 1.179101  0.2424431      1.896165 
1 1 1 4  37 2  o 55.89805 0.8172598 31.42833       0.9062890 30.29000       1.357336  32.34408       1.217421  54.97331 1.234541  56.82278 1.071244  -1.849476      1.634520 
1 1 1 4  37 3  o 53.32650 1.246395  30.30306       1.064858  31.58395       1.205331  25.74861       2.272843  56.14101 1.073485  50.51198 2.249806  5.629032       2.492789 
1 1 1 4  37 4  o 8.986165 2.334533  0.6015693      0.5639275 0.9872446      0.8307192 0.2719354      0.7679965 10.16107 3.436127  7.811257 3.161204  2.349816       4.669066 
1 1 1 4  37 5  o 52.38062 0.8956804 27.54860       0.9372919 26.40220       1.336451  28.65829       1.314874  51.30259 1.302518  53.45866 1.229805  -2.156075      1.791361 
1 1 1 4  37 6  o 30.59612 1.384446  9.342519       0.7633854 9.637107       1.443900  9.228229       0.8993587 30.87931 2.337973  30.31293 1.483457  0.5663795      2.768892 
1 1 1 4  37 7  o 86.62682 1.203678  75.52962       2.072527  75.62553       3.108966  75.45290       2.780460  86.64473 1.794089  86.60891 1.605181  0.3582001E-01  2.407356 
1 1 1 4  37 8  o 25.39116 1.268548  6.287330       0.6321679 8.272529       0.9966277 4.950881       0.8177248 28.63890 1.739989  22.14342 1.846428  6.495481       2.537097 
1 1 1 4  37 9  f 27.34440 1.659846  7.839001       0.8406260 8.247205       1.029084  7.020359       1.457334  28.55294 1.802064  26.13587 2.787997  2.417068       3.319693 
1 1 1 4  37 10 o 39.35213 1.134464  15.34487       0.8590220 16.78281       1.452218  14.57093       1.065404  40.69131 1.784432  38.01295 1.401370  2.678360       2.268929 
1 1 1 4  37 11 o 25.02564 1.487286  6.370841       0.7152940 6.488669       1.192877  6.304688       0.8938141 25.13439 2.372997  24.91689 1.793590  0.2174969      2.974573 
1 1 1 4  37 12 o 24.56011 1.649226  6.207036       0.8067752 6.896450       1.207244  5.650680       1.084505  25.77890 2.341536  23.34133 2.323143  2.437569       3.298451 
1 1 1 4  37 13 o 34.32443 1.510834  12.18538       1.013237  13.23161       1.641547  11.54144       1.287843  35.34938 2.321889  33.29947 1.933729  2.049911       3.021668 
1 1 1 4  37 14 o 22.64671 3.463295  6.558603       1.148458  6.551943       2.948750  6.559794       1.246918  20.53000 6.452831  24.76341 2.517661  -4.233414      6.926590 
1 1 1 4  38 0  o 29.32254 1.341172  8.746892       0.7768744 8.896739       1.060141  8.573094       1.141721  29.61956 1.803439  29.02551 1.985593  0.000000       0.000000 
1 1 1 4  38 1  o 44.25364 0.7668491 19.62506       0.6786533 20.00724       0.9638298 19.24928       0.9557428 44.68143 1.078557  43.82585 1.090387  0.8555756      1.533698 
1 1 1 4  38 2  o 19.10874 1.357607  3.666586       0.5181656 3.859688       0.7566129 3.496018       0.7110970 19.58061 1.932046  18.63687 1.907769  0.9437370      2.715214 
1 1 1 4  38 3  o 74.30583 0.8899882 55.49325       1.312291  56.36562       1.757432  54.39383       1.972925  74.98177 1.171906  73.62991 1.339758  1.351860       1.779976 
1 1 1 4  38 4  o 87.09967 1.440817  77.39827       2.424467  80.32694       3.089307  72.70219       3.911959  89.36796 1.728420  84.83138 2.305727  4.536583       2.881633 
1 1 1 4  38 5  o 55.37684 1.143083  30.83540       1.263298  30.83233       1.847777  30.83809       1.731074  55.36428 1.668745  55.38940 1.562640  -0.2511597E-01 2.286166 
1 1 1 4  38 6  o 79.65399 1.243499  63.82591       1.970150  64.56555       2.951844  63.23176       2.645661  80.04183 1.843939  79.26615 1.668847  0.7756805      2.486998 
1 1 1 4  38 7  o 70.39256 1.077449  49.85083       1.490957  49.68016       1.936527  50.09926       2.336377  70.28832 1.377560  70.49680 1.657080  -0.2084732     2.154898 
1 1 1 4  38 8  f 38.86517 1.024058  15.17679       0.7940150 15.76192       1.173021  14.68196       1.078711  39.54777 1.483044  38.18256 1.412571  1.365215       2.048115 
1 1 1 4  38 9  o 16.17193 1.924415  2.739429       0.6042536 2.349648       0.8441384 3.149038       0.8653433 14.82207 2.952266  17.52179 2.469335  -2.699715      3.848830 
1 1 1 4  38 10 o 35.69503 1.188786  13.02682       0.8251708 12.32940       1.311836  13.48343       1.061464  34.84066 1.882622  36.54940 1.452095  -1.708744      2.377571 
1 1 1 4  38 11 o 22.65365 1.810830  5.355325       0.8180500 4.982892       1.169236  5.712442       1.144942  21.83884 2.676964  23.46845 2.439321  -1.629608      3.621660 
1 1 1 4  38 12 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 4  38 13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 4  39 0  o 11.19702 2.744359  1.748218       0.6624490 2.573243       0.8969786 0.7582778      0.9825464 14.92086 3.459586  7.473184 4.261137  0.000000       0.000000 
1 1 1 4  39 1  o 68.69876 0.7980968 47.21165       1.094906  45.59523       1.499190  49.05937       1.602867  67.44379 1.111437  69.95374 1.145662  -2.509949      1.596194 
1 1 1 4  39 2  o 17.82214 1.570099  3.181432       0.5551851 3.017299       0.7327430 3.402659       0.8506945 17.29442 2.118438  18.34985 2.317988  -1.055429      3.140199 
1 1 1 4  39 3  o 63.22527 0.8729565 40.12506       1.103170  41.61203       1.556452  38.62399       1.563810  64.40726 1.208289  62.04329 1.260258  2.363979       1.745913 
1 1 1 4  39 4  o 56.02487 1.036476  31.41205       1.113371  31.99811       1.869121  31.08975       1.386113  56.39011 1.657312  55.65964 1.245169  0.7304726      2.072952 
1 1 1 4  39 5  o 19.43571 2.086963  3.862467       0.8047062 3.810401       1.212362  3.903469       1.075877  19.29176 3.142175  19.57966 2.747435  -0.2878990     4.173927 
1 1 1 4  39 6  o 55.17954 0.9172905 30.62412       1.011728  30.29001       1.451047  30.94021       1.411377  54.88078 1.322000  55.47830 1.272008  -0.5975266     1.834581 
1 1 1 4  39 7  o 54.50732 1.034423  29.73100       1.105440  28.92439       1.420018  30.97169       1.761144  53.61296 1.324323  55.40168 1.589432  -1.788712      2.068847 
1 1 1 4  39 8  o 31.36913 1.137304  9.879757       0.7088721 10.51716       1.077614  9.393541       0.9411741 32.24155 1.671157  30.49671 1.543075  1.744843       2.274609 
1 1 1 4  39 9  o 55.24540 1.078446  31.02250       1.149500  30.06193       1.876920  31.59904       1.454111  54.48105 1.722543  56.00974 1.298087  -1.528690      2.156893 
1 1 1 4  39 10 o 14.79107 2.376940  2.509708       0.7050681 1.636424       1.094067  3.130014       0.9220806 12.25113 3.939885  17.33101 2.660205  -5.079873      4.753881 
1 1 1 4  39 11 o 12.59816 2.623488  1.818141       0.7186982 1.413554       1.041061  2.186531       0.9933993 11.36499 3.846627  13.83132 3.568504  -2.466330      5.246977 
1 1 1 4  39 12 o 14.88115 2.768637  2.466979       0.8380630 3.614916       1.344971  1.738390       1.071507  17.51513 3.935701  12.24716 3.895082  5.267964       5.537275 
1 1 1 4  40 0  o 71.79442 1.161637  51.81850       1.664762  52.94702       2.326209  50.63372       2.383495  72.60528 1.603697  70.98356 1.681000  0.000000       0.000000 
1 1 1 4  40 1  o 22.46210 1.267016  5.078890       0.5559117 5.065751       0.7130545 5.099254       0.8876798 22.44259 1.588619  22.48161 1.974235  -0.3902245E-01 2.534032 
1 1 1 4  40 2  o 28.70411 0.9928415 8.276643       0.5698694 8.276950       0.7983821 8.276323       0.8136693 28.70589 1.390624  28.70233 1.417428  0.3561020E-02  1.985683 
1 1 1 4  40 3  o 65.36106 0.9022647 42.88450       1.179262  43.24336       1.685917  42.54071       1.650115  65.62701 1.284469  65.09511 1.267464  0.5319061      1.804529 
1 1 1 4  40 4  o 12.61066 2.310549  1.617265       0.6027898 2.418371       0.9253367 1.026697       0.7944921 15.05740 3.172143  10.16393 3.360364  4.893478       4.621097 
1 1 1 4  40 5  o 21.51650 1.480564  4.732360       0.6324322 4.204180       0.9119573 5.221723       0.8778083 20.32808 2.243098  22.70492 1.933080  -2.376841      2.961129 
1 1 1 4  40 6  o 32.86364 1.101372  10.89364       0.7226897 10.98575       1.054902  10.81218       0.9920653 32.98648 1.598991  32.74080 1.515029  0.2456779      2.202745 
1 1 1 4  40 7  o 14.07059 2.167131  2.111441       0.5924861 2.468816       0.8797194 1.814769       0.8015316 15.18554 3.003425  12.95564 3.124943  2.229898       4.334263 
1 1 1 4  40 8  o 16.26345 1.949780  2.790817       0.6132942 2.596884       0.9132290 2.950132       0.8277199 15.56731 3.041651  16.95960 2.440270  -1.392290      3.899559 
1 1 1 4  40 9  o 27.47645 1.443538  7.466153       0.7390923 8.468813       1.344596  7.032042       0.8847401 28.64898 2.346673  26.30392 1.681764  2.345057       2.887076 
1 1 1 4  40 10 o 29.79519 2.641642  11.19467       0.9778587 7.991451       2.491298  11.77805       1.063181  25.59439 5.046579  33.99598 1.563687  -8.401587      5.283283 
1 1 1 4  40 11 o 17.66849 2.315465  3.487682       0.7986853 4.005402       1.196388  3.071456       1.072726  19.02633 3.144034  16.31066 3.400083  2.715672       4.630930 
1 1 1 4  40 12 o 9.124603 3.800862  0.5162640      1.149998  0.5162640      1.149998  ?              ?         9.124603 3.800862  ?        ?         ?              ?        
1 1 1 4  41 0  o 25.16430 2.028861  6.779171       0.9288843 5.990625       1.577531  7.197665       1.149235  23.86696 3.408940  26.46164 2.200961  0.000000       0.000000 
1 1 1 4  41 1  o 58.32079 0.7852628 34.14627       0.9158271 34.11744       1.284750  34.17606       1.305858  58.29753 1.101891  58.34406 1.119101  -0.4652023E-01 1.570526 
1 1 1 4  41 2  o 48.68172 0.9395208 23.88775       0.8763965 23.67383       1.463164  24.00743       1.094444  48.46948 1.509366  48.89397 1.119201  -0.4244919     1.879042 
1 1 1 4  41 3  o 45.81003 0.9235096 21.14214       0.8446263 19.85387       1.200898  22.40325       1.188168  44.41731 1.351835  47.20275 1.258579  -2.785439      1.847019 
1 1 1 4  41 4  o 13.48839 2.270475  1.966951       0.6057292 1.737321       0.8678501 2.185079       0.8458351 12.69348 3.363792  14.28330 3.050431  -1.589821      4.540950 
1 1 1 4  41 5  o 48.60690 0.9213014 23.78909       0.8955911 23.86366       1.261728  23.71337       1.271442  48.68548 1.295795  48.52832 1.310000  0.1571541      1.842603 
1 1 1 4  41 6  o 60.15791 1.076939  36.29390       1.251627  35.58220       1.571030  37.53056       2.070907  59.42914 1.321768  60.88668 1.700624  -1.457539      2.153878 
1 1 1 4  41 7  o 28.62212 1.185980  8.284493       0.6779521 8.465417       0.9894459 8.124389       0.9307792 28.90913 1.711304  28.33510 1.642449  0.5740280      2.371961 
1 1 1 4  41 8  o 42.05322 1.171215  17.97506       0.9441562 17.93412       1.576085  17.99797       1.179148  41.92090 1.879832  42.18553 1.397574  -0.2646294     2.342431 
1 1 1 4  41 9  o 39.86520 1.232045  16.27338       0.9640604 16.15700       1.511823  16.35314       1.251537  39.65736 1.906107  40.07306 1.561569  -0.4156990     2.464091 
1 1 1 4  41 10 o 22.13112 1.763095  5.243475       0.7746393 4.954799       1.144644  5.487404       1.052196  21.46895 2.665812  22.79329 2.308128  -1.324339      3.526189 
1 1 1 4  41 11 o 34.20767 1.424819  12.17041       0.9710742 12.60474       1.447107  11.81462       1.309756  34.71167 2.084467  33.70367 1.943046  1.007999       2.849637 
1 1 1 4  42 0  o 27.79634 2.072029  7.842812       0.9152234 7.754702       1.021435  8.201612       2.061221  27.57135 1.869813  28.02133 3.698246  0.000000       0.000000 
1 1 1 4  42 1  o 15.86216 2.026272  2.873762       0.5840330 1.902803       0.9495987 3.464493       0.7406861 13.25043 3.521982  18.47389 2.004684  -5.223462      4.052544 
1 1 1 4  42 2  o 27.19589 1.048757  7.501026       0.5671172 8.029298       0.7805852 6.910448       0.8253341 28.23085 1.382504  26.16093 1.577417  2.069920       2.097513 
1 1 1 4  42 3  o 29.50471 1.233410  8.730638       0.7230526 8.125220       0.9581292 9.531524       1.102001  28.33891 1.690483  30.67051 1.796515  -2.331602      2.466820 
1 1 1 4  42 4  f 18.41423 1.604970  3.466381       0.5909026 3.414332       0.8418458 3.516929       0.8296134 18.27197 2.303654  18.55648 2.235374  -0.2845097     3.209940 
1 1 1 4  42 5  o 37.28195 1.010075  14.02884       0.7525654 13.71799       1.077976  14.32439       1.051109  36.87126 1.461810  37.69265 1.394316  -0.8213921     2.020150 
1 1 1 4  42 6  f 40.99324 0.9834622 16.99563       0.8041172 16.34887       1.166950  17.58039       1.109603  40.23271 1.450250  41.75378 1.328746  -1.521069      1.966924 
1 1 1 4  42 7  o 10.94020 2.674311  1.239478       0.6954923 0.9617038      1.239232  1.367200       0.8403105 10.65817 4.105444  11.22224 3.428278  -0.5640726     5.348622 
1 1 1 4  42 8  o 11.27981 2.550731  1.415987       0.6531990 1.164000       1.038913  1.580717       0.8399966 10.68223 3.824456  11.87740 3.376158  -1.195179      5.101461 
1 1 1 4  42 9  o 10.61482 2.645489  1.219862       0.7001203 1.336873       1.012148  1.112511       0.9694695 10.96206 3.789355  10.26757 3.692592  0.6944914      5.290978 
1 1 1 4  42 10 o 27.23929 1.612181  7.833564       0.8751310 8.481303       1.229977  7.169466       1.245411  28.45223 2.161478  26.02635 2.392597  2.425877       3.224361 
1 1 1 4  43 0  o 5.828461 2.637257  0.6338946E-01  0.7080988 0.5116390      0.8512481 -0.9434855     1.275804  6.471655 3.846331  5.185266 3.609188  0.000000       0.000000 
1 1 1 4  43 1  o 25.59560 1.178011  6.683150       0.5891874 6.903661       0.7638378 6.359213       0.9257994 26.15593 1.460162  25.03526 1.848991  1.120668       2.356022 
1 1 1 4  43 2  o 15.03837 2.061164  2.415208       0.5972726 2.503496       0.8470851 2.327919       0.8422775 15.33013 2.869041  14.74661 2.960100  0.5835199      4.122328 
1 1 1 4  43 3  o 56.63023 0.9233500 32.29133       1.045523  31.29240       1.464574  33.32945       1.493022  55.73492 1.313874  57.52555 1.297704  -1.790630      1.846700 
1 1 1 4  43 4  o 74.55259 0.9893385 56.08300       1.474488  56.05037       2.116846  56.11376       2.055011  74.52137 1.420295  74.58381 1.377653  -0.6243896E-01 1.978677 
1 1 1 4  43 5  o 61.25764 0.9501227 37.91420       1.162930  37.52475       1.676776  38.27516       1.614267  60.93981 1.375764  61.57548 1.310804  -0.6356735     1.900245 
1 1 1 4  43 6  f 25.35880 1.534093  6.511886       0.7478724 7.027077       1.262137  6.233120       0.9284139 26.02706 2.424662  24.69054 1.880101  1.336527       3.068186 
1 1 1 4  43 7  o 22.57474 1.723276  5.100763       0.7486030 6.240209       1.286333  4.517207       0.9205503 24.30229 2.646526  20.84719 2.207853  3.455101       3.446551 
1 1 1 4  43 8  o 11.81192 2.566571  1.696463       0.7001497 0.8950097      1.198874  2.111291       0.8625196 10.05640 3.995766  13.56744 3.222267  -3.511038      5.133142 
1 1 1 4  43 9  o 34.21865 2.672656  15.26924       1.390440  9.398042       2.607105  17.60305       1.643723  27.29914 4.957935  41.13817 1.997808  -13.83903      5.345312 
1 1 1 4  44 0  o 27.18854 1.575051  7.729199       0.8313563 6.840967       1.239061  8.456472       1.121188  25.62866 2.459129  28.74841 1.968712  0.000000       0.000000 
1 1 1 4  44 1  f 35.11579 0.9622654 12.56125       0.6687188 13.55983       0.9074193 11.37433       0.9892995 36.68537 1.236759  33.54621 1.474532  3.139156       1.924531 
1 1 1 4  44 2  o 50.59566 0.8050684 25.74752       0.8140874 25.10138       1.125885  26.45547       1.178504  49.93447 1.127362  51.25684 1.149606  -1.322372      1.610137 
1 1 1 4  44 3  o 43.61655 0.9882637 19.23411       0.8616929 19.36996       1.239479  19.10703       1.198776  43.75906 1.416254  43.47405 1.378726  0.2850075      1.976527 
1 1 1 4  44 4  o 63.60509 1.095768  41.01983       1.372903  40.80752       1.791306  41.32208       2.137372  63.48648 1.410777  63.72370 1.677062  -0.2372246     2.191536 
1 1 1 4  44 5  o 21.28760 1.511097  4.650177       0.6400413 5.363077       0.9447973 4.045523       0.8701177 22.80606 2.071374  19.76915 2.200696  3.036907       3.022193 
1 1 1 4  44 6  o 39.78146 1.208438  16.03935       0.9212149 16.75685       1.555425  15.65170       1.143305  40.33509 1.928129  39.22784 1.457262  1.107254       2.416877 
1 1 1 4  44 7  o 16.42176 2.231053  2.995779       0.6988896 3.173658       1.135007  2.887145       0.8869883 16.48887 3.543573  16.35466 2.711730  0.1342087      4.462106 
1 1 1 4  44 8  o 18.54198 1.999300  3.847275       0.6960388 3.310221       1.083275  4.224896       0.9083596 17.05437 3.293485  20.02959 2.267544  -2.975220      3.998600 
1 1 1 4  45 0  o 45.44012 1.167954  20.92204       1.055296  21.06069       1.441630  20.76198       1.548972  45.62597 1.584013  45.25427 1.716789  0.000000       0.000000 
1 1 1 4  45 1  o 88.09821 1.021280  78.85812       1.792354  81.05946       2.450072  76.32368       2.628908  89.48439 1.368994  86.71202 1.515884  2.772369       2.042560 
1 1 1 4  45 2  o 56.36597 0.9227020 32.11313       1.039641  31.05394       1.442882  33.25676       1.499289  55.40170 1.302200  57.33024 1.307590  -1.928543      1.845404 
1 1 1 4  45 3  o 49.47206 0.9628067 24.67188       0.9493125 22.96896       1.278985  26.76097       1.416598  47.59234 1.343688  51.35179 1.379308  -3.759445      1.925613 
1 1 1 4  45 4  o 33.70454 1.200737  11.63976       0.8076136 11.35058       1.172667  11.90066       1.113876  33.27642 1.762009  34.13268 1.631686  -0.8562584     2.401474 
1 1 1 4  45 5  o 32.65849 1.392731  11.36716       0.8615602 10.06969       1.420921  12.12150       1.083443  30.92580 2.297307  34.39117 1.575176  -3.465366      2.785462 
1 1 1 4  45 6  f 50.85977 1.130202  26.49033       1.147858  24.62054       1.610523  28.42074       1.636420  49.00150 1.643340  52.71805 1.552049  -3.716553      2.260404 
1 1 1 4  45 7  o 34.13444 2.071261  14.94111       1.088912  8.543393       2.086114  17.33707       1.276631  27.15929 3.840516  41.10959 1.552717  -13.95030      4.142523 
1 1 1 4  46 0  o 88.26381 1.360308  79.20484       2.398427  79.52678       3.367308  78.87332       3.417013  88.45992 1.905263  88.06770 1.942094  0.000000       0.000000 
1 1 1 4  46 1  o 41.52509 0.8658341 17.45898       0.7189102 16.94612       1.011108  17.98334       1.022371  40.90354 1.235966  42.14664 1.212873  -1.243107      1.731668 
1 1 1 4  46 2  o 21.97403 1.300969  4.969459       0.5709062 4.625451       0.7869478 5.351674       0.8294982 21.16617 1.858975  22.78189 1.820521  -1.615719      2.601939 
1 1 1 4  46 3  o 26.73438 1.456912  7.519526       0.7624484 7.700483       0.9908636 7.256853       1.193802  27.26243 1.817269  26.20633 2.277698  1.056105       2.913825 
1 1 1 4  46 4  o 25.95547 1.917399  7.036460       0.9808410 8.236362       1.557902  6.248503       1.262463  27.68020 2.814109  24.23074 2.605085  3.449467       3.834798 
1 1 1 4  46 5  o 23.01753 1.798697  5.781199       0.8046364 4.752722       1.207427  6.602822       1.079195  20.92648 2.884925  25.10857 2.149058  -4.182095      3.597394 
1 1 1 4  46 6  o 23.46326 1.659545  5.775756       0.7697589 6.248237       1.199008  5.444480       1.003980  24.19396 2.477909  22.73257 2.208241  1.461388       3.319090 
1 1 1 4  47 0  o 39.34464 1.254554  15.81588       0.9819179 16.32594       1.375398  15.28569       1.402276  40.01769 1.725405  38.67160 1.821704  0.000000       0.000000 
1 1 1 4  47 1  f 68.28848 0.8585807 47.27005       1.172383  48.29350       1.678465  46.29502       1.638266  69.00847 1.216130  67.56849 1.212300  1.439980       1.717161 
1 1 1 4  47 2  o 27.80894 1.231245  7.917609       0.6739180 7.686486       0.8732240 8.258022       1.059760  27.37663 1.594835  28.24126 1.876261  -0.8646374     2.462490 
1 1 1 4  47 3  o 28.53640 1.487352  8.432885       0.8386463 9.136938       1.309409  7.943201       1.092020  29.46004 2.222348  27.61277 1.977381  1.847267       2.974705 
1 1 1 4  47 4  o 43.06077 1.341314  18.45232       1.093366  21.86381       1.941993  16.86907       1.322968  45.63855 2.127580  40.48299 1.633981  5.155567       2.682627 
1 1 1 5  0  1  o 64.16153 0.8769028 41.21461       1.124327  41.07942       1.589505  41.34999       1.590573  64.05602 1.241756  64.26705 1.238497  0.000000       0.000000 
1 1 1 5  0  2  o 97.86649 1.795592  95.98002       3.509177  96.55668       4.990417  95.41597       4.935492  98.15730 2.545845  97.57568 2.532839  0.000000       0.000000 
1 1 1 5  0  3  o 62.01426 1.419227  38.39960       1.751526  41.14414       2.595121  36.10339       2.373724  64.04377 2.030540  59.98476 1.983364  0.000000       0.000000 
1 1 1 5  0  4  o 105.6831 1.767482  108.5118       3.376723  119.8756       6.445669  104.2134       3.964243  109.3459 2.952136  102.0203 1.944445  0.000000       0.000000 
1 1 1 5  0  5  o 87.35149 1.540282  77.25662       2.531409  78.89931       3.116048  74.06847       4.341060  88.76596 1.756739  85.93700 2.530562  0.000000       0.000000 
1 1 1 5  0  6  o 29.64586 1.754926  8.645357       0.9806280 7.941360       1.199222  10.06610       1.703615  27.92720 2.172955  31.36452 2.756326  0.000000       0.000000 
1 1 1 5  0  7  o 196.9444 3.618263  387.8904       14.19997  373.7311       19.33220  404.4805       20.92595  193.0550 5.014409  200.8338 5.217567  0.000000       0.000000 
1 1 1 5  0  8  o 543.1401 8.598626  2924.608       86.38134  3073.188       156.6187  2859.651       103.5563  552.4202 14.19646  533.8600 9.705984  0.000000       0.000000 
1 1 1 5  0  9  o 158.0504 2.702456  241.6974       7.620176  231.7754       8.868394  269.6908       14.89613  152.1328 2.917080  163.9681 4.550133  0.000000       0.000000 
1 1 1 5  0  10 o 179.0768 2.941812  324.6171       9.995353  331.7292       12.41208  311.4960       16.85904  181.9757 3.413046  176.1779 4.792509  0.000000       0.000000 
1 1 1 5  0  11 o 18.78073 4.584982  4.367303       1.722589  2.357081       2.242539  7.260566       2.690370  12.69345 6.698364  24.86800 6.262600  0.000000       0.000000 
1 1 1 5  0  12 o 101.9265 2.167628  105.7074       4.230528  99.08507       6.933147  109.6357       5.339849  99.28175 3.501174  104.5712 2.556604  0.000000       0.000000 
1 1 1 5  0  13 o 71.38137 2.390269  52.54853       2.896638  53.66230       3.343348  49.19600       5.800574  73.11146 2.291425  69.65128 4.195583  0.000000       0.000000 
1 1 1 5  0  14 f 69.64748 2.122807  48.47157       2.927240  41.81439       3.956865  56.51944       4.350571  64.36529 3.088948  74.92967 2.912669  0.000000       0.000000 
1 1 1 5  0  15 o 177.8645 3.047692  312.5249       9.888375  303.9901       11.71772  333.6389       18.43027  173.9664 3.370634  181.7626 5.078636  0.000000       0.000000 
1 1 1 5  0  16 o 142.0822 2.184313  200.4910       6.116918  189.0598       7.930182  217.2833       9.611519  137.1800 2.893295  146.9843 3.273185  0.000000       0.000000 
1 1 1 5  0  17 o 11.43894 5.198149  0.2475269      2.459779  -0.5594316     3.005939  1.883123       4.279496  9.319164 6.211318  13.55872 8.336818  0.000000       0.000000 
1 1 1 5  0  18 o 23.99843 6.959714  6.549797       2.514227  5.643432       2.715934  11.98074       6.648220  20.30734 7.319601  27.68951 11.83951  0.000000       0.000000 
1 1 1 5  0  19 o 39.71198 4.170402  17.23538       2.528707  17.00737       2.883837  17.99390       5.259869  40.32491 3.631330  39.09904 7.508824  0.000000       0.000000 
1 1 1 5  0  20 o 41.09599 4.001030  19.35778       2.918202  22.68806       3.917404  15.20555       4.374199  46.17461 4.312048  36.01738 6.740862  0.000000       0.000000 
1 1 1 5  0  21 o 10.74333 4.997954  0.7079851      2.444493  2.437107       4.253934  -0.1444985     2.986902  12.50613 7.963731  8.980536 6.041289  0.000000       0.000000 
1 1 1 5  0  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 5  1  0  o 1008.178 15.35212  9778.478       249.4670  9444.052       277.7012  11176.78       567.8434  969.1642 14.33386  1047.192 27.15311  0.000000       0.000000 
1 1 1 5  1  1  o 637.6790 5.762222  4078.459       73.48527  4061.663       103.3236  4095.651       104.5347  636.3577 8.118357  639.0002 8.179553  -2.642517      11.52444 
1 1 1 5  1  2  o 274.5519 2.674872  754.3460       14.53888  753.7055       22.19278  754.8276       19.24335  274.4374 4.043324  274.6664 3.503041  -0.2290344     5.349744 
1 1 1 5  1  3  o 179.7079 1.765667  320.5665       6.221508  310.9588       7.986973  335.3917       9.921433  176.3155 2.264966  183.1003 2.709289  -6.784775      3.531334 
1 1 1 5  1  4  o 42.86388 1.066151  18.30017       0.9111400 20.46760       1.332940  16.39922       1.248313  45.23643 1.473303  40.49134 1.541457  4.745090       2.132302 
1 1 1 5  1  5  o 210.2313 1.913333  442.2567       8.044077  438.6393       11.28214  445.9971       11.47233  209.3577 2.694466  211.1049 2.717210  -1.747253      3.826666 
1 1 1 5  1  6  o 279.8302 2.742900  780.4508       15.10460  765.3334       19.58925  802.6182       23.72119  276.5268 3.542017  283.1336 4.189046  -6.606812      5.485799 
1 1 1 5  1  7  o 412.6749 3.732767  1705.787       30.80826  1708.145       43.64280  1703.445       43.49648  412.9585 5.284163  412.3914 5.273690  0.5671082      7.465534 
1 1 1 5  1  8  o 338.1731 3.961020  1150.073       26.43411  1175.643       34.88251  1115.583       40.51315  342.6528 5.090067  333.6935 6.070414  8.959320       7.922040 
1 1 1 5  1  9  o 138.7292 1.608947  189.0630       4.407806  214.1900       6.935233  172.0345       5.709257  146.3205 2.369878  131.1378 2.176815  15.18265       3.217894 
1 1 1 5  1  10 o 277.6427 2.538808  772.0026       14.09704  768.6381       19.82937  775.4407       20.04482  277.0324 3.578891  278.2529 3.601906  -1.220459      5.077616 
1 1 1 5  1  11 o 144.1113 1.432717  207.7920       4.128919  210.6288       5.895255  205.0606       5.784660  145.0762 2.031779  143.1463 2.020541  1.929871       2.865434 
1 1 1 5  1  12 o 114.6616 1.254321  131.5545       2.876157  134.1643       4.094271  129.0120       4.041247  115.7844 1.768059  113.5388 1.779677  2.245583       2.508641 
1 1 1 5  1  13 o 65.51388 1.321343  42.87161       1.714220  43.71188       2.626389  42.24798       2.262625  66.06615 1.987696  64.96160 1.741510  1.104553       2.642687 
1 1 1 5  1  14 o 159.1872 1.829163  254.2544       5.823251  252.7227       8.182657  255.8261       8.289013  158.7034 2.577973  159.6711 2.595653  -0.9677277     3.658327 
1 1 1 5  1  15 o 130.6882 1.525467  171.3502       3.956380  172.0007       5.282749  170.5194       5.970494  130.9932 2.016421  130.3832 2.289596  0.6100311      3.050935 
1 1 1 5  1  16 o 16.70288 4.055425  2.441687       1.745827  0.7192627      2.550901  3.959328       2.394462  13.92531 5.716835  19.48044 5.753581  -5.555129      8.110850 
1 1 1 5  1  17 o 72.48351 1.620649  52.55218       2.306198  51.16375       2.971175  54.65638       3.657737  71.32951 2.082711  73.63750 2.483611  -2.307991      3.241297 
1 1 1 5  1  18 o 74.29297 1.537427  55.75295       2.282149  57.55925       3.194522  53.87022       3.261409  75.54138 2.114419  73.04455 2.232479  2.496834       3.074854 
1 1 1 5  1  19 o 34.74540 2.541378  12.61688       1.762293  11.68537       2.488055  13.55472       2.496483  33.40295 3.724305  36.08785 3.458896  -2.684906      5.082757 
1 1 1 5  1  20 o 28.56253 3.587551  9.086999       1.993738  7.709396       2.710521  10.71098       2.942939  25.83321 5.419359  31.29184 4.702407  -5.458628      7.175101 
1 1 1 5  1  21 f 18.72482 4.148038  4.580821       1.783549  6.167923       2.605768  3.181910       2.446407  21.55938 5.881567  15.89026 5.850817  5.669119       8.296076 
1 1 1 5  1  22 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 5  2  0  o 433.4741 6.478073  1835.616       46.85397  1796.673       52.96628  1975.734       100.4694  423.5432 6.255816  443.4050 11.34577  0.000000       0.000000 
1 1 1 5  2  1  o 460.3679 4.151433  2120.212       38.18878  2068.520       52.66741  2177.519       55.45450  454.4671 5.794414  466.2686 5.946626  -11.80151      8.302866 
1 1 1 5  2  2  o 392.6900 4.590131  1532.079       34.94289  1494.214       44.01982  1596.584       57.45482  386.2699 5.698064  399.1101 7.197867  -12.84015      9.180263 
1 1 1 5  2  3  o 280.7719 2.927260  789.1003       16.43783  789.8187       23.26853  788.3846       23.22473  280.8993 4.141792  280.6445 4.137750  0.2548523      5.854521 
1 1 1 5  2  4  o 147.1882 1.561994  216.6685       4.596767  219.8872       6.598585  213.6337       6.407256  148.2493 2.225503  146.1270 2.192358  2.122223       3.123987 
1 1 1 5  2  5  o 153.0819 1.409294  234.2781       4.312592  239.1867       6.219121  229.7315       5.985440  154.6248 2.011036  151.5389 1.974886  3.085907       2.818588 
1 1 1 5  2  6  o 74.71059 0.9211367 55.95181       1.352281  56.52788       1.760527  55.12286       2.111896  75.18152 1.170851  74.23965 1.422350  0.9418640      1.842273 
1 1 1 5  2  7  o 79.15270 1.489134  62.65963       2.357379  62.65963       2.357379  ?              ?         79.15270 1.489134  ?        ?         ?              ?        
1 1 1 5  2  8  o 391.2867 3.541818  1532.225       27.70658  1506.983       38.54066  1559.222       39.85862  387.9574 4.967125  394.6160 5.050305  -6.658600      7.083637 
1 1 1 5  2  9  o 183.0009 1.863646  335.4972       6.759455  331.8593       10.24322  338.3033       8.996322  182.1143 2.812307  183.8876 2.446147  -1.773331      3.727292 
1 1 1 5  2  10 o 253.9588 2.517614  646.2213       12.66328  643.8310       19.28078  648.0345       16.79303  253.5186 3.802636  254.3991 3.300528  -0.8805542     5.035229 
1 1 1 5  2  11 o 164.3262 1.708456  269.6121       5.546171  274.7749       8.575704  265.9001       7.271583  165.6620 2.588313  162.9904 2.230678  2.671646       3.416912 
1 1 1 5  2  12 o 192.2784 1.815791  370.2938       6.982374  372.4571       9.936176  368.1834       9.814093  192.8321 2.576380  191.7247 2.559423  1.107407       3.631581 
1 1 1 5  2  13 o 78.20801 1.183252  61.22667       1.850641  60.12618       2.607831  62.34313       2.626674  77.49964 1.682480  78.91637 1.664214  -1.416733      2.366505 
1 1 1 5  2  14 o 86.72901 1.339701  75.29484       2.307694  75.88466       3.480651  74.83221       3.082624  87.02274 1.999851  86.43528 1.783198  0.5874634      2.679403 
1 1 1 5  2  15 o 59.89080 1.531806  35.78725       1.829503  33.65855       2.474734  38.35275       2.716789  57.93896 2.135639  61.84263 2.196534  -3.903667      3.063612 
1 1 1 5  2  16 o 70.24153 1.645666  50.19968       2.253977  52.81659       2.926784  46.38547       3.533445  72.55811 2.016855  67.92495 2.600992  4.633156       3.291332 
1 1 1 5  2  17 o 62.37991 1.737908  39.70147       2.133203  42.53548       2.840706  36.03676       3.230318  65.01556 2.184636  59.74426 2.703455  5.271309       3.475817 
1 1 1 5  2  18 o 63.93900 1.786656  41.41449       2.227671  41.50638       2.852925  41.27094       3.565792  64.11794 2.224747  63.76006 2.796258  0.3578873      3.573313 
1 1 1 5  2  19 o 14.95212 4.478762  0.5823386      2.009163  -0.1140226     2.301113  2.816181       4.121420  11.75008 5.144437  18.15416 7.332939  -6.404081      8.957523 
1 1 1 5  2  20 o 17.77393 4.346626  3.577901       1.888047  3.235924       2.657408  3.926492       2.682981  17.14622 6.118794  18.40164 6.175191  -1.255421      8.693252 
1 1 1 5  2  21 o 28.92670 3.784358  11.34175       2.016829  6.585784       3.149346  14.64821       2.625926  21.45261 6.653967  36.40079 3.606964  -14.94817      7.568716 
1 1 1 5  2  22 o 10.93270 5.229426  -1.623593      3.217019  -1.623593      3.217019  ?              ?         10.93270 5.229426  ?        ?         ?              ?        
1 1 1 5  3  0  o 635.9970 8.124712  4060.347       103.2606  4026.461       144.8265  4095.385       147.2693  633.3060 11.44250  638.6880 11.53745  0.000000       0.000000 
1 1 1 5  3  1  o 266.3240 2.588955  711.6013       13.71461  729.6473       18.58831  690.0412       20.31762  270.0489 3.441657  262.5992 3.868561  7.449707       5.177911 
1 1 1 5  3  2  o 143.4989 1.407744  206.5809       4.023803  197.7779       5.886562  214.3017       5.512840  140.6194 2.093084  146.3785 1.883077  -5.759155      2.815489 
1 1 1 5  3  3  o 429.0040 4.470725  1844.623       38.35272  1824.313       53.64794  1865.854       54.84991  426.5951 6.287923  431.4130 6.357008  -4.817902      8.941450 
1 1 1 5  3  4  o 137.7766 1.273277  189.4441       3.502481  182.7549       4.785652  197.1599       5.139800  135.1644 1.770308  140.3887 1.830561  -5.224258      2.546555 
1 1 1 5  3  5  o 183.0124 1.671594  334.9841       6.116612  330.0032       8.524865  340.2689       8.781223  181.6115 2.347006  184.4132 2.380855  -2.801697      3.343188 
1 1 1 5  3  6  o 256.2003 2.323333  656.7940       11.90387  651.9346       16.71084  661.8001       16.96117  255.2390 3.273568  257.1616 3.297765  -1.922592      4.646666 
1 1 1 5  3  7  o 251.8723 2.290352  634.7753       11.53745  632.9717       16.28119  636.5945       16.35187  251.5130 3.236651  252.2315 3.241440  -0.7185211     4.580703 
1 1 1 5  3  8  o 188.2081 2.258764  356.4475       8.416042  338.5861       12.66135  370.5861       11.26483  183.9519 3.441485  192.4644 2.926473  -8.512466      4.517529 
1 1 1 5  3  9  o 139.9156 1.501418  196.4233       4.177839  189.6981       6.186251  202.0625       5.664834  137.7042 2.246211  142.1270 1.992878  -4.422775      3.002836 
1 1 1 5  3  10 o 75.87889 1.378310  57.59826       2.088316  57.52531       2.871989  57.68008       3.041986  75.82891 1.893730  75.92888 2.003182  -0.9996796E-01 2.756619 
1 1 1 5  3  11 o 273.3862 2.703761  749.6772       14.64192  747.5184       22.28451  751.3170       19.42282  272.9884 4.081585  273.7839 3.547107  -0.7954712     5.407523 
1 1 1 5  3  12 o 102.0579 1.202675  104.2176       2.454632  105.4901       3.499927  102.9857       3.443510  102.6708 1.704441  101.4451 1.697229  1.225769       2.405349 
1 1 1 5  3  13 f 51.56528 1.461426  26.60845       1.504989  26.19597       2.066485  27.07433       2.196181  51.14201 2.020340  51.98856 2.112177  -0.8465538     2.922853 
1 1 1 5  3  14 o 87.71390 1.344612  76.92673       2.335173  78.14651       3.576871  76.02066       3.082801  88.30779 2.025229  87.12000 1.769284  1.187790       2.689223 
1 1 1 5  3  15 o 75.22334 1.612129  56.70135       2.367572  57.01068       3.788382  56.50310       3.032782  75.36713 2.513285  75.07956 2.019712  0.2875748      3.224258 
1 1 1 5  3  16 o 73.48907 1.704656  54.92919       2.403471  56.78446       3.029743  51.77952       3.947612  75.23481 2.013525  71.74333 2.751204  3.491478       3.409312 
1 1 1 5  3  17 o 76.20319 1.675364  58.47827       2.551413  55.34751       3.565067  61.76542       3.653026  74.10475 2.405424  78.30163 2.332663  -4.196877      3.350729 
1 1 1 5  3  18 o 24.83493 3.575745  6.697280       1.714012  6.941552       2.362148  6.425646       2.490934  25.40432 4.823573  24.26554 5.279864  1.138781       7.151490 
1 1 1 5  3  19 o 30.91651 3.828862  8.878335       2.093746  6.867176       2.399222  15.30202       4.287848  24.79512 5.013431  37.03790 5.788459  -12.24278      7.657725 
1 1 1 5  3  20 o 38.01296 2.565511  15.22609       1.945050  14.78032       2.639672  15.75565       2.877068  37.46362 3.522980  38.56231 3.730414  -1.098690      5.131021 
1 1 1 5  3  21 o 28.24439 5.943248  10.43374       3.251451  10.43374       3.251451  ?              ?         28.24439 5.943248  ?        ?         ?              ?        
1 1 1 5  3  22 o 18.25459 6.891120  5.627844       3.436143  5.627844       3.436143  ?              ?         18.25459 6.891120  ?        ?         ?              ?        
1 1 1 5  4  0  o 74.63661 1.399501  55.82832       2.085820  55.77216       2.945175  55.88484       2.954437  74.59904 1.977078  74.67418 1.981306  0.000000       0.000000 
1 1 1 5  4  1  o 256.2139 2.667711  656.8711       13.67009  657.0155       19.33774  656.7269       19.32711  256.2420 3.773336  256.1857 3.772089  0.5624390E-01  5.335422 
1 1 1 5  4  2  o 585.5014 5.281001  3437.425       61.83977  3448.536       87.74100  3426.457       87.17106  586.4390 7.480830  584.5638 7.456077  1.875122       10.56200 
1 1 1 5  4  3  o 421.2928 4.110060  1778.799       34.26337  1776.914       45.26962  1781.327       52.42564  421.1044 5.375106  421.4813 6.219213  -0.3769531     8.220120 
1 1 1 5  4  4  o 153.5470 1.406291  235.8706       4.318620  235.4756       6.097555  236.2681       6.117393  153.4181 1.987235  153.6759 1.990355  -0.2578278     2.812581 
1 1 1 5  4  5  o 253.5775 2.484386  643.5041       12.46467  642.1772       16.45868  645.2887       19.08741  253.2915 3.248960  253.8635 3.759384  -0.5719604     4.968773 
1 1 1 5  4  6  o 257.2596 2.522658  661.6635       12.82499  666.9384       19.75524  657.8210       16.86117  258.1288 3.826624  256.3903 3.288185  1.738586       5.045316 
1 1 1 5  4  7  o 377.1160 3.684126  1425.897       27.54502  1412.583       41.69980  1436.204       36.68866  375.5130 5.552379  378.7191 4.843783  -3.206116      7.368253 
1 1 1 5  4  8  o 158.5465 1.624367  250.3570       5.068866  245.5440       6.576197  257.4022       7.956289  156.6807 2.098598  160.4122 2.479950  -3.731552      3.248733 
1 1 1 5  4  9  o 168.0230 1.732721  282.9118       5.770902  286.0428       7.689157  278.8733       8.732642  169.0947 2.273625  166.9514 2.615324  2.143219       3.465443 
1 1 1 5  4  10 o 151.0576 1.695854  228.0738       5.118958  234.6263       7.430080  222.1536       7.062500  153.1191 2.426243  148.9961 2.370028  4.122971       3.391709 
1 1 1 5  4  11 o 281.4128 2.780235  794.1875       15.49000  794.5431       23.64518  793.9201       20.50187  281.4102 4.201194  281.4154 3.642635  -0.5126953E-02 5.560470 
1 1 1 5  4  12 o 158.1282 1.662082  250.2005       5.192334  249.1146       6.823561  251.6941       8.002736  157.7382 2.162939  158.5181 2.524234  -0.7799072     3.324163 
1 1 1 5  4  13 o 75.05956 1.185388  56.39557       1.779396  57.19996       2.529535  55.60761       2.503557  75.58949 1.673206  74.52962 1.679572  1.059875       2.370776 
1 1 1 5  4  14 o 68.01775 1.395563  46.26141       1.883490  47.09585       2.859956  45.62231       2.502921  68.55038 2.086025  67.48513 1.854424  1.065247       2.791127 
1 1 1 5  4  15 o 72.50415 1.413015  52.66457       2.048236  50.71133       2.864301  54.70860       2.930105  71.12778 2.013490  73.88052 1.983002  -2.752739      2.826029 
1 1 1 5  4  16 o 122.0730 1.569192  148.9313       3.767743  146.0028       4.880888  153.2495       5.926942  120.6350 2.022998  123.5109 2.399360  -2.875877      3.138383 
1 1 1 5  4  17 o 86.60114 1.479493  75.02871       2.541058  78.75444       3.889817  72.25516       3.356151  88.43729 2.199195  84.76497 1.979680  3.672325       2.958985 
1 1 1 5  4  18 o 28.31862 4.434153  8.615729       2.173249  9.133045       4.473489  8.455922       2.486366  28.09244 7.725225  28.54480 4.355199  -0.4523602     8.868306 
1 1 1 5  4  19 o 42.51453 2.154151  18.67751       1.819896  18.86816       2.448231  18.44206       2.720723  42.83672 2.857632  42.19235 3.224190  0.6443672      4.308302 
1 1 1 5  4  20 o 11.41477 3.696640  -1.359715      1.943485  -0.3435619     2.710306  -2.435242      2.788363  12.24243 5.452663  10.58710 4.992902  1.655332       7.393281 
1 1 1 5  4  21 o 19.19540 4.707354  5.339265       2.262271  6.156568       2.962986  4.196852       3.503078  20.94429 6.445585  17.44652 6.862299  3.497768       9.414707 
1 1 1 5  5  0  o 52.31838 1.063190  27.44112       1.110453  27.57799       1.572389  27.30493       1.568452  52.44902 1.501687  52.18774 1.505467  0.000000       0.000000 
1 1 1 5  5  1  o 132.2993 1.395000  175.0454       3.690852  176.3611       5.260030  173.7692       5.180192  132.7889 1.980599  131.8097 1.965027  0.9791870      2.790001 
1 1 1 5  5  2  o 231.1918 3.467825  516.4515       13.22673  502.7654       14.85890  568.6829       29.02774  224.1564 3.314405  238.2271 6.092451  -14.07068      6.935650 
1 1 1 5  5  3  o 492.1349 4.793455  2437.211       46.89931  2372.632       69.73576  2490.542       63.37138  486.0556 7.173641  498.2143 6.359852  -12.15866      9.586909 
1 1 1 5  5  4  o 168.1763 1.663383  282.0255       5.511310  288.6485       8.613279  277.4341       7.171610  169.8336 2.535800  166.5190 2.153391  3.314575       3.326766 
1 1 1 5  5  5  o 224.6920 2.207092  505.1860       9.813146  504.6741       12.96511  505.8724       15.01528  224.5719 2.886629  224.8120 3.339519  -0.2401581     4.414183 
1 1 1 5  5  6  f 220.4427 2.170824  484.9634       9.435681  493.7428       14.68731  478.7934       12.31269  222.1266 3.306069  218.7588 2.814215  3.367783       4.341647 
1 1 1 5  5  7  o 267.2365 2.628760  713.0229       13.85790  724.7712       21.52824  704.7105       18.10848  269.0955 4.000112  265.3775 3.411834  3.717957       5.257519 
1 1 1 5  5  8  o 95.42094 1.167398  90.52252       2.194252  88.06618       2.847480  94.11354       3.442903  93.83785 1.517234  97.00403 1.774619  -3.166176      2.334795 
1 1 1 5  5  9  o 165.8377 1.950373  272.2648       5.993379  267.5743       7.195095  282.8957       10.83204  163.5468 2.199704  168.1286 3.221354  -4.581772      3.900746 
1 1 1 5  5  10 o 164.5065 1.814994  270.6403       5.967700  276.5544       8.628200  265.2165       8.262856  166.2265 2.595315  162.7865 2.537942  3.439941       3.629988 
1 1 1 5  5  11 o 206.7652 2.081653  429.3722       8.584893  400.1864       12.28481  457.2292       12.00188  199.8641 3.073291  213.6662 2.808558  -13.80212      4.163306 
1 1 1 5  5  12 o 95.84193 1.254465  92.15745       2.380326  93.56711       3.163278  90.31727       3.614181  96.69504 1.635698  94.98882 1.902424  1.706223       2.508929 
1 1 1 5  5  13 o 167.7657 1.625707  281.9196       5.453410  276.7069       7.609492  287.4237       7.819361  166.1735 2.289623  169.3579 2.308532  -3.184448      3.251414 
1 1 1 5  5  14 o 94.58727 1.318469  89.42569       2.477702  91.30904       3.742189  87.95564       3.306179  95.46335 1.960013  93.71119 1.764026  1.752159       2.636937 
1 1 1 5  5  15 o 13.89700 3.779263  1.313419       1.476428  1.238739       1.979675  1.407016       2.216266  13.49444 5.190835  14.29955 5.494229  -0.8051109     7.558526 
1 1 1 5  5  16 o 57.61859 1.564387  33.30529       1.802002  32.27828       2.506102  34.40473       2.592947  56.69991 2.209970  58.53727 2.214783  -1.837364      3.128775 
1 1 1 5  5  17 o 92.72366 1.471258  86.31136       2.694327  88.06152       4.170173  85.05727       3.530038  93.48229 2.230461  91.96503 1.919229  1.517265       2.942515 
1 1 1 5  5  18 o 13.76421 3.876760  1.173784       1.613638  0.7362629      2.301939  1.596489       2.262626  13.12869 5.417108  14.39973 5.547254  -1.271037      7.753520 
1 1 1 5  5  19 o 15.45233 4.057698  2.171379       1.683789  1.404494       2.252412  3.142791       2.535038  13.77370 5.475623  17.13096 5.989758  -3.357258      8.115396 
1 1 1 5  5  20 o 35.35658 2.976189  13.55986       2.088208  14.81913       2.890136  12.18440       3.020522  37.27965 3.876291  33.43350 4.517209  3.846153       5.952378 
1 1 1 5  5  21 o 25.33776 4.120975  9.028353       2.134340  5.745695       3.445899  11.07156       2.718604  19.72111 6.974682  30.95441 4.391303  -11.23330      8.241949 
1 1 1 5  6  0  o 376.6811 4.807339  1421.901       36.19033  1422.371       51.17994  1421.430       51.18177  376.7437 6.797349  376.6185 6.799858  0.000000       0.000000 
1 1 1 5  6  1  o 188.4131 2.197594  356.4921       8.166543  363.4840       10.75293  346.9627       12.55348  190.6126 2.820624  186.2135 3.370721  4.399033       4.395188 
1 1 1 5  6  2  o 90.17575 1.397285  83.96645       2.271279  87.75024       2.716095  75.16780       4.141801  93.66856 1.449844  86.68294 2.389052  6.985626       2.794569 
1 1 1 5  6  3  o 135.0890 1.610716  180.2707       4.203227  191.3464       7.000832  174.0280       5.255955  138.2842 2.531321  131.8938 1.992496  6.390411       3.221432 
1 1 1 5  6  4  o 158.0477 1.567052  248.6269       4.871209  243.0158       6.305091  256.9351       7.672241  155.8544 2.022751  160.2411 2.393967  -4.386749      3.134103 
1 1 1 5  6  5  o 239.4988 2.173575  574.0098       10.41137  574.0723       14.72279  573.9471       14.72502  239.5119 3.073499  239.4857 3.074300  0.2615356E-01  4.347151 
1 1 1 5  6  6  o 106.4563 1.318199  113.2587       2.796932  126.5978       4.028168  100.8410       3.886552  112.5046 1.790224  100.4081 1.935378  12.09654       2.636397 
1 1 1 5  6  7  o 243.7665 2.404450  590.9297       11.51433  613.6663       18.22400  575.8224       14.85502  247.6322 3.679651  239.9008 3.096076  7.731384       4.808900 
1 1 1 5  6  8  o 328.8995 2.982195  1082.797       19.61626  1077.430       27.61284  1088.266       27.87215  328.0774 4.208282  329.7216 4.226619  -1.644226      5.964390 
1 1 1 5  6  9  o 253.1655 2.319838  641.4247       11.74541  645.8724       16.71743  637.0891       16.50563  254.0314 3.290425  252.2995 3.271039  1.731934       4.639676 
1 1 1 5  6  10 o 52.51642 1.419288  27.65876       1.486214  28.58597       2.045557  26.62201       2.163005  53.45217 1.913446  51.58067 2.096721  1.871498       2.838576 
1 1 1 5  6  11 o 108.4438 1.277632  117.8612       2.762540  120.2564       3.784292  115.1287       4.042078  109.6283 1.725965  107.2593 1.884255  2.368958       2.555264 
1 1 1 5  6  12 o 148.2388 1.464385  219.7799       4.338582  213.7989       6.000961  226.3298       6.279904  146.1297 2.053300  150.3480 2.088457  -4.218262      2.928770 
1 1 1 5  6  13 o 15.17040 3.457650  2.179277       1.337849  3.500540       1.694564  -0.6936153E-02 2.179766  18.27828 4.628484  12.06252 5.137949  6.215760       6.915300 
1 1 1 5  6  14 o 58.61958 1.677138  34.94651       1.891934  32.58399       3.076486  36.38337       2.399246  56.97964 2.699636  60.25952 1.990761  -3.279877      3.354276 
1 1 1 5  6  15 o 131.2330 1.526514  172.9363       3.987624  175.1381       5.402635  170.3015       5.910187  132.1711 2.043804  130.2949 2.268004  1.876175       3.053028 
1 1 1 5  6  16 o 76.30910 1.380151  58.43827       2.105961  59.63529       2.974340  57.23488       2.982233  77.09585 1.928989  75.52235 1.974404  1.573502       2.760302 
1 1 1 5  6  17 o 74.08487 1.508299  54.63505       2.213058  60.01893       3.429616  50.79389       2.896872  77.14970 2.222703  71.02004 2.039475  6.129654       3.016598 
1 1 1 5  6  18 o 13.43774 3.698668  0.4203527      1.627816  2.934070       2.338227  -1.943714      2.267557  16.95336 5.764816  9.922118 4.635460  7.031241       7.397337 
1 1 1 5  6  19 o 33.44745 2.570122  11.67724       1.716961  10.92164       2.366784  12.51662       2.494550  32.29602 3.664204  34.59888 3.604958  -2.302860      5.140244 
1 1 1 5  6  20 o 18.03699 4.082703  3.807583       1.724549  4.841207       2.334946  2.566990       2.558057  20.23689 5.588312  15.83709 5.953538  4.399804       8.165405 
1 1 1 5  6  21 o 14.74629 4.666405  0.8259843      2.821383  -1.219794      3.658803  3.826890       4.431349  12.35264 5.797174  17.13993 7.313967  -4.787298      9.332809 
1 1 1 5  7  0  o 261.9842 4.741640  687.4938       24.82652  687.4938       24.82652  687.4938       24.82652  261.9842 4.741640  261.9842 4.741640  0.000000       0.000000 
1 1 1 5  7  1  o 107.8559 1.161513  117.7470       2.315438  120.0987       2.799899  112.6595       4.118214  109.5837 1.277516  106.1282 1.940208  3.455559       2.323027 
1 1 1 5  7  2  o 212.3994 2.482952  452.8566       10.38025  458.8702       13.57632  444.3937       16.10532  214.1220 3.170232  210.6769 3.822280  3.445068       4.965903 
1 1 1 5  7  3  o 215.5433 2.112592  464.7837       9.006191  466.8835       13.81710  463.2325       11.87559  215.9505 3.199136  215.1362 2.760018  0.8143463      4.225183 
1 1 1 5  7  4  o 249.0909 2.610343  621.2610       13.00355  624.7010       18.50529  617.9055       18.27643  249.7709 3.704453  248.4110 3.678668  1.359879       5.220687 
1 1 1 5  7  5  f 176.1603 1.614215  310.4348       5.687143  309.7611       8.019547  311.1165       8.066328  175.9682 2.278692  176.3525 2.286990  -0.3843231     3.228430 
1 1 1 5  7  6  o 267.6584 3.137180  717.4802       16.46977  716.1071       25.95385  718.4059       21.31023  267.4129 4.852768  267.9038 3.977216  -0.4909668     6.274361 
1 1 1 5  7  7  o 160.5501 1.842634  253.9005       5.476742  247.6727       6.558881  268.2430       9.953512  157.3584 2.084058  163.7418 3.039392  -6.383408      3.685268 
1 1 1 5  7  8  o 291.5685 2.649390  850.6426       15.44620  861.7954       22.12498  840.0386       21.57391  293.4307 3.770051  289.7063 3.723410  3.724426       5.298780 
1 1 1 5  7  9  o 147.2112 1.438076  216.7786       4.233839  217.9691       6.020886  215.6141       5.954768  147.6108 2.039446  146.8115 2.028032  0.7993164      2.876152 
1 1 1 5  7  10 o 116.4770 1.218386  135.7251       2.838209  134.9340       3.996885  136.5299       4.030999  116.1347 1.720798  116.8193 1.725315  -0.6846085     2.436772 
1 1 1 5  7  11 o 143.4007 1.416269  205.7220       4.060800  201.6356       5.663674  210.0452       5.825418  141.9363 1.995146  144.8650 2.010637  -2.928650      2.832537 
1 1 1 5  7  12 o 43.51858 1.609456  19.10933       1.387387  17.75977       2.066376  20.21706       1.872101  42.10358 2.453919  44.93357 2.083187  -2.829983      3.218911 
1 1 1 5  7  13 f 170.9249 1.789858  293.1427       6.059781  294.6324       8.043249  291.1870       9.215514  171.4586 2.345537  170.3911 2.704224  1.067520       3.579717 
1 1 1 5  7  14 o 92.50977 2.105026  85.56304       2.891390  86.53046       7.129231  85.37260       3.163222  92.68826 3.845811  92.33129 1.712974  0.3569641      4.210053 
1 1 1 5  7  15 o 115.6142 1.575652  134.1865       3.512738  134.4714       4.419291  133.6976       5.789079  115.8291 1.907677  115.3992 2.508283  0.4298859      3.151304 
1 1 1 5  7  16 o 97.93941 1.338767  96.27972       2.622076  95.10098       3.719050  97.44479       3.697395  97.34008 1.910339  98.53873 1.876113  -1.198647      2.677535 
1 1 1 5  7  17 o 42.92255 1.981488  18.60794       1.695483  16.65116       2.320683  20.84821       2.483098  40.49905 2.865108  45.34605 2.737943  -4.847004      3.962976 
1 1 1 5  7  18 o 16.48593 3.877522  2.408525       1.658915  4.620504       2.384559  0.3338445      2.309367  20.43308 5.649510  12.53878 5.312601  7.894298       7.755043 
1 1 1 5  7  19 f 13.38518 3.910275  0.9434994      1.709020  1.407454       2.449618  0.5035163      2.385495  14.08577 5.668301  12.68459 5.388075  1.401181       7.820549 
1 1 1 5  7  20 o 17.47707 4.059988  3.054579       1.762587  1.086167       2.309480  5.800574       2.727760  13.12326 5.421304  21.83088 6.045120  -8.707623      8.119976 
1 1 1 5  7  21 o 16.38640 4.733711  2.199185       2.691105  -1.464209      3.539951  7.215151       4.142216  11.90745 5.618558  20.86536 7.619966  -8.957904      9.467422 
1 1 1 5  8  0  o 217.8557 2.787811  475.2867       12.13631  480.0824       17.33496  470.6763       16.99670  218.9327 3.961867  216.7787 3.923158  0.000000       0.000000 
1 1 1 5  8  1  o 302.0057 2.823191  912.0406       16.46475  908.4297       20.72250  918.2233       27.11503  301.2491 3.439429  302.7622 4.477942  -1.513031      5.646382 
1 1 1 5  8  2  o 112.9737 1.358858  127.1397       2.994442  125.2867       3.819216  130.0962       4.824278  111.9145 1.706310  114.0330 2.115299  -2.118561      2.717717 
1 1 1 5  8  3  o 201.3287 1.827304  405.5206       7.356172  411.1071       10.53738  400.2097       10.27401  202.6799 2.599514  199.9774 2.568792  2.702499       3.654609 
1 1 1 5  8  4  o 157.4139 1.568432  244.0087       4.795514  263.7990       7.905697  232.4877       6.031978  162.3779 2.434352  152.4500 1.978346  9.927841       3.136865 
1 1 1 5  8  5  o 271.3846 2.455886  736.9158       13.32750  728.7127       18.64025  745.4946       19.06270  269.8410 3.453933  272.9281 3.492257  -3.087067      4.911773 
1 1 1 5  8  6  o 510.8907 4.984820  2615.810       50.36077  2630.180       77.32683  2605.225       66.36506  511.9990 7.551464  509.7823 6.509157  2.216675       9.969640 
1 1 1 5  8  7  o 262.6193 2.575148  691.1431       13.41943  698.3082       17.94075  682.0429       20.21869  264.1781 3.395578  261.0604 3.872416  3.117706       5.150296 
1 1 1 5  8  8  o 118.0545 1.207654  139.3465       2.850627  137.2553       3.976271  141.5578       4.088878  117.1437 1.697176  118.9653 1.718518  -1.821541      2.415307 
1 1 1 5  8  9  o 199.7378 1.855692  398.9981       7.409780  391.7353       10.29587  406.8016       10.67228  197.8545 2.601879  201.6210 2.646619  -3.766479      3.711384 
1 1 1 5  8  10 o 206.7387 2.078124  427.3452       8.481224  432.2420       13.12593  423.8354       11.11247  207.7305 3.159364  205.7469 2.700521  1.983643       4.156248 
1 1 1 5  8  11 o 202.9251 2.045871  412.5985       8.217841  412.4898       10.87048  412.7434       12.55404  202.9231 2.678473  202.9271 3.093239  -0.3967285E-02 4.091741 
1 1 1 5  8  12 o 50.03385 1.308495  25.10703       1.306935  26.20288       1.821525  23.94434       1.876260  51.16316 1.780114  48.90454 1.918288  2.258617       2.616990 
1 1 1 5  8  13 o 66.24797 1.450693  43.13218       1.889493  48.37989       3.021002  39.76027       2.421612  69.48808 2.173756  63.00786 1.921674  6.480225       2.901387 
1 1 1 5  8  14 o 28.50311 4.397911  8.843333       1.875326  7.596592       4.729053  9.075973       2.042814  26.96488 8.112116  30.04133 3.400006  -3.076452      8.795821 
1 1 1 5  8  15 o 168.7135 1.789404  286.4643       6.016224  294.8941       8.241467  276.8473       8.802688  171.4102 2.404018  166.0168 2.651143  5.393402       3.578808 
1 1 1 5  8  16 o 68.59213 1.441248  47.28096       1.976860  47.87390       2.783561  46.67757       2.808002  69.02959 2.016208  68.15466 2.060022  0.8749313      2.882497 
1 1 1 5  8  17 o 25.06154 3.408681  6.753694       1.647400  6.675474       2.318316  6.833481       2.341408  24.91005 4.825594  25.21303 4.815606  -0.3029823     6.817361 
1 1 1 5  8  18 o 14.37600 3.796176  1.275139       1.675555  3.284000       2.225590  -1.353222      2.545732  17.54418 5.617043  11.20782 5.108097  6.336355       7.592353 
1 1 1 5  8  19 o 10.42112 3.399964  -2.211066      1.780197  0.6801086E-01  2.361553  -5.210702      2.709272  12.05519 5.245015  8.787050 4.327684  3.268145       6.799929 
1 1 1 5  8  20 o 17.56342 4.454399  3.339950       2.070300  5.263194       3.043203  1.682986       2.824687  20.46511 6.569880  14.66174 6.016923  5.803372       8.908798 
1 1 1 5  8  21 f 23.81066 4.793355  8.374529       2.925239  2.411721       3.917419  15.89004       4.397985  14.94303 6.615007  32.67829 6.938782  -17.73526      9.586710 
1 1 1 5  9  0  o 175.3361 3.194465  307.7543       11.16862  298.0086       15.29417  318.8894       16.34808  172.3707 4.442958  178.3016 4.591137  0.000000       0.000000 
1 1 1 5  9  1  o 72.94190 0.7609673 52.15322       1.077010  49.11934       1.349839  57.46824       1.786632  70.08168 0.9630470 75.80212 1.178484  -5.720444      1.521935 
1 1 1 5  9  2  o 130.5751 1.198910  170.5395       3.130808  168.8109       4.402273  172.3086       4.453434  129.9057 1.694411  131.2446 1.696617  -1.338821      2.397819 
1 1 1 5  9  3  o 166.5809 1.519138  277.4384       5.058623  272.2475       7.020322  283.0443       7.295559  164.9621 2.127860  168.1998 2.168718  -3.237778      3.038276 
1 1 1 5  9  4  o 262.9243 2.380190  691.8770       12.51619  692.0956       17.70124  691.6583       17.69990  262.9658 3.365693  262.8827 3.366502  0.8312988E-01  4.760380 
1 1 1 5  9  5  o 206.6045 2.031846  427.0614       8.308389  427.1625       12.69949  426.9858       10.98564  206.6182 3.073177  206.5908 2.658792  0.2742004E-01  4.063692 
1 1 1 5  9  6  o 240.5060 2.185938  578.1869       10.50684  592.5762       15.21671  565.0756       14.52524  243.3616 3.126358  237.6504 3.056010  5.711212       4.371877 
1 1 1 5  9  7  o 312.2017 3.049757  977.6425       18.91616  994.1535       25.44925  957.2590       28.27654  315.1715 4.037365  309.2318 4.572062  5.939667       6.099514 
1 1 1 5  9  8  o 238.6285 2.183369  569.7612       10.41900  575.6224       14.87704  564.1191       14.59634  239.8319 3.101554  237.4250 3.073885  2.406937       4.366739 
1 1 1 5  9  9  o 230.8034 2.119256  533.2525       9.782620  533.4515       13.84492  533.0540       13.82453  230.8463 2.998732  230.7605 2.995429  0.8575439E-01  4.238512 
1 1 1 5  9  10 o 164.8540 1.570879  271.9360       5.178263  275.2491       7.413641  268.7799       7.235932  165.8333 2.235269  163.8747 2.207763  1.958603       3.141758 
1 1 1 5  9  11 o 25.03454 2.260048  6.288977       1.130267  6.623888       1.595962  5.951978       1.600926  25.70562 3.104306  24.36346 3.285507  1.342163       4.520096 
1 1 1 5  9  12 o 106.9065 1.286297  114.3710       2.723248  114.1141       3.605390  114.7122       4.155420  106.7748 1.688315  107.0383 1.941091  -0.2635117     2.572594 
1 1 1 5  9  13 o 67.17882 1.360189  44.88409       1.796167  43.55325       2.318539  46.88165       2.840544  65.95099 1.757774  68.40665 2.076219  -2.455666      2.720378 
1 1 1 5  9  14 o 176.9089 2.792893  0.000000       0.000000  ?              ?         314.2409       9.881754  ?        ?         176.9089 2.792893  ?              ?        
1 1 1 5  9  15 o 32.70867 2.469828  10.60609       1.602212  9.348756       2.109979  12.31845       2.462356  30.45863 3.463681  34.95871 3.521806  -4.500082      4.939656 
1 1 1 5  9  16 o 59.47155 1.531202  35.52812       1.819469  34.62288       2.507003  36.53556       2.644756  58.67669 2.136285  60.26641 2.194221  -1.589718      3.062404 
1 1 1 5  9  17 o 19.23283 4.847176  3.225411       2.043875  4.840536       4.339998  2.765118       2.316882  21.78713 7.815085  16.67853 5.736279  5.108595       9.694352 
1 1 1 5  9  18 o 60.76944 1.657981  37.38540       2.014822  38.23094       2.871611  36.56553       2.827675  61.44868 2.336593  60.09019 2.352859  1.358486       3.315963 
1 1 1 5  9  19 o 13.37044 3.963829  0.7611356      1.724349  0.3432748      2.154585  1.505633       2.875937  11.91454 5.092566  14.82633 6.075650  -2.911793      7.927657 
1 1 1 5  9  20 f 13.50325 4.153353  0.6208992      2.107104  -0.2780308     3.260127  1.265825       2.761382  13.07814 5.896680  13.92837 5.850685  -0.8502321     8.306705 
1 1 1 5  9  21 o 14.50081 4.460353  1.924385       2.571686  -0.9319373     3.608187  4.873513       3.666336  11.88728 5.635907  17.11433 6.914880  -5.227054      8.920707 
1 1 1 5  10 0  o 262.5455 4.112411  694.4918       20.45177  700.7079       25.26090  682.6649       34.84404  264.4054 4.780416  260.6857 6.692929  0.000000       0.000000 
1 1 1 5  10 1  o 142.2650 1.499049  202.4742       4.264945  204.3830       6.075737  200.6200       5.988299  142.9257 2.125488  141.6042 2.114450  1.321487       2.998099 
1 1 1 5  10 2  o 309.5147 2.798280  959.1464       17.31643  944.6930       24.11746  974.5263       24.87853  307.1129 3.926482  311.9166 3.988010  -4.803741      5.596560 
1 1 1 5  10 3  o 267.1720 2.489395  717.8456       12.97332  699.2788       20.64274  729.9662       16.67877  264.2718 3.905588  270.0721 3.087836  -5.800354      4.978790 
1 1 1 5  10 4  o 248.2129 2.248133  616.5121       11.16028  615.0618       15.75790  617.9719       15.80825  247.9201 3.178020  248.5057 3.180661  -0.5856781     4.496267 
1 1 1 5  10 5  o 181.4925 1.663065  329.4930       6.036547  331.2561       8.571845  327.7582       8.502509  181.9741 2.355237  181.0110 2.348617  0.9631653      3.326131 
1 1 1 5  10 6  o 256.3607 2.513789  657.9864       12.76559  660.0889       16.93804  655.2219       19.42242  256.8471 3.297301  255.8743 3.795305  0.9728394      5.027577 
1 1 1 5  10 7  o 72.69478 1.002649  52.84721       1.453820  52.79843       1.984070  52.90377       2.136395  72.65884 1.365333  72.73071 1.468702  -0.7187653E-01 2.005298 
1 1 1 5  10 8  o 179.3854 1.932561  319.0856       6.884067  345.4196       10.51834  299.3533       9.104976  185.7981 2.830585  172.9727 2.631911  12.82532       3.865121 
1 1 1 5  10 9  o 23.02871 2.322525  5.368850       1.057908  5.953400       1.450053  4.703653       1.546849  24.38640 2.973077  21.67102 3.568934  2.715384       4.645049 
1 1 1 5  10 10 o 89.37488 1.286319  79.40630       2.186732  81.59966       3.744872  78.27149       2.693663  90.29722 2.073636  88.45254 1.522660  1.844681       2.572637 
1 1 1 5  10 11 o 68.41434 1.087861  46.76997       1.487491  48.69056       2.151450  45.01114       2.058864  69.75799 1.542081  67.07069 1.534846  2.687294       2.175722 
1 1 1 5  10 12 o 28.22319 2.081741  8.157171       1.145893  8.962757       1.512382  7.071397       1.755802  29.90467 2.528672  26.54171 3.307629  3.362959       4.163483 
1 1 1 5  10 13 o 52.29395 1.428884  27.43595       1.491480  29.40559       2.108324  25.46276       2.110220  54.17893 1.945705  50.40897 2.093100  3.769962       2.857768 
1 1 1 5  10 14 o 76.39485 1.390722  59.23610       2.096968  52.12433       3.101632  65.22371       2.845958  72.10094 2.150896  80.68877 1.763540  -8.587837      2.781444 
1 1 1 5  10 15 o 115.1429 1.444533  133.1592       3.316148  135.7208       4.539561  130.2282       4.855885  116.3466 1.950878  113.9392 2.130910  2.407410       2.889066 
1 1 1 5  10 16 o 92.90765 1.470934  86.70824       2.684576  86.41610       3.481267  87.13688       4.216690  92.76037 1.876484  93.05493 2.265699  -0.2945633     2.941868 
1 1 1 5  10 17 o 10.73134 3.425332  -1.070091      1.564173  -1.493637      2.127928  -0.5722330     2.307062  9.983722 4.596618  11.47897 5.079637  -1.495245      6.850665 
1 1 1 5  10 18 o 66.67534 1.798396  44.84981       2.321213  44.02608       2.923582  46.25462       3.817986  65.97260 2.215755  67.37808 2.833256  -1.405487      3.596791 
1 1 1 5  10 19 o 46.05782 2.205871  21.41724       1.948065  19.92037       2.398629  24.31775       3.338940  43.96972 2.727592  48.14592 3.467521  -4.176197      4.411741 
1 1 1 5  10 20 o 38.21408 2.993165  16.10636       2.263425  16.39892       3.463932  15.88837       2.990032  38.25368 4.527580  38.17448 3.916270  0.7919693E-01  5.986331 
1 1 1 5  10 21 o 13.67744 4.324253  1.420841       2.418449  0.9016262      3.327254  2.002418       3.521405  13.09357 5.927449  14.26132 6.297778  -1.167744      8.648506 
1 1 1 5  11 0  o 24.67224 1.282948  6.134651       0.6234375 5.506038       0.8395826 6.907283       0.9308045 23.24977 1.827757  26.09471 1.800870  0.000000       0.000000 
1 1 1 5  11 1  o 149.4173 1.572028  223.0743       4.692997  217.3407       6.463761  229.4661       6.824740  147.3904 2.192734  151.4441 2.253221  -4.053680      3.144056 
1 1 1 5  11 2  o 102.4441 0.9575247 104.5878       1.955330  109.3722       2.909481  100.6471       2.640549  104.5726 1.391130  100.3157 1.316120  4.256927       1.915049 
1 1 1 5  11 3  o 27.27372 0.8002523 7.586081       0.3652456 7.171489       0.7569906 7.711887       0.4169958 26.77772 1.413471  27.76973 0.7508101 -0.9920025     1.600505 
1 1 1 5  11 4  o 509.5426 4.972562  2602.434       50.09565  2617.352       76.97486  2591.472       65.98090  510.6914 7.536338  508.3938 6.489153  2.297607       9.945125 
1 1 1 5  11 5  o 268.8669 2.813208  723.2518       15.12278  735.1416       21.72018  712.0649       21.06838  271.0089 4.007283  266.7249 3.949459  4.283966       5.626415 
1 1 1 5  11 6  o 326.2979 3.187108  1066.243       20.60075  1062.592       31.34575  1069.020       27.33256  325.7824 4.810842  326.8133 4.181678  -1.030945      6.374216 
1 1 1 5  11 7  o 108.6060 1.299735  117.3272       2.815356  108.3563       3.818667  128.0102       4.167147  104.0830 1.834434  113.1292 1.841765  -9.046196      2.599471 
1 1 1 5  11 8  o 125.3589 1.248925  157.1771       3.130994  158.0070       4.462683  156.3726       4.393906  125.6846 1.775350  125.0332 1.757096  0.6514053      2.497850 
1 1 1 5  11 9  o 227.3936 2.421497  517.9036       11.01265  517.2681       15.57524  518.5391       15.57323  227.2538 3.426839  227.5333 3.422188  -0.2795105     4.842995 
1 1 1 5  11 10 o 87.99468 1.329426  77.61983       2.319438  76.41371       3.504529  78.55995       3.094047  87.38123 2.005310  88.60814 1.745916  -1.226913      2.658851 
1 1 1 5  11 11 o 87.77213 1.153448  77.38284       2.014585  80.58691       2.750437  73.67416       2.959100  89.74326 1.532392  85.80101 1.724397  3.942245       2.306896 
1 1 1 5  11 12 o 84.67668 1.104253  71.76618       1.870072  72.09271       2.651559  71.44302       2.637857  84.86829 1.562161  84.48506 1.561138  0.3832321      2.208506 
1 1 1 5  11 13 o 122.4025 1.443618  150.2756       3.480752  149.3482       5.403934  150.9332       4.550423  122.0569 2.213696  122.7482 1.853560  -0.6913605     2.887236 
1 1 1 5  11 14 o 89.65159 1.418970  80.58516       2.543576  78.57107       3.601551  82.58945       3.592784  88.53077 2.034068  90.77241 1.979007  -2.241638      2.837939 
1 1 1 5  11 15 o 109.7806 1.568488  121.0035       3.428473  120.7055       5.090823  121.2509       4.637946  109.6369 2.321673  109.9243 2.109610  -0.2873306     3.136976 
1 1 1 5  11 16 o 70.24894 1.555129  49.90829       2.142087  51.11269       2.787538  48.17142       3.347488  71.33190 1.953921  69.16598 2.419895  2.165924       3.110257 
1 1 1 5  11 17 o 21.97893 3.656065  5.189758       1.569468  4.731776       2.067025  5.813246       2.411769  20.87260 5.008063  23.08527 5.327904  -2.212666      7.312131 
1 1 1 5  11 18 o 28.66609 3.087829  8.695003       1.708647  7.088268       2.347940  10.50379       2.491201  25.53939 4.773787  31.79279 3.917871  -6.253399      6.175659 
1 1 1 5  11 19 o 23.70835 4.090373  6.413272       1.866931  5.778619       2.329803  7.552003       3.120768  22.36757 5.285374  25.04913 6.244150  -2.681551      8.180745 
1 1 1 5  11 20 o 24.18980 4.490441  7.546395       2.302069  4.925577       3.174837  10.45202       3.342894  19.38462 6.710256  28.99499 5.968978  -9.610369      8.980882 
1 1 1 5  11 21 o 16.91810 4.772956  4.137536       2.430968  4.535845       3.524252  3.776004       3.357614  17.39803 6.870385  16.43818 6.627388  0.9598446      9.545913 
1 1 1 5  12 0  o 9.619243 2.015457  1.480286       0.3858850 1.831502       0.4428928 0.3733594      0.7862673 13.20428 1.723793  6.034205 3.643735  0.000000       0.000000 
1 1 1 5  12 1  o 20.63654 0.7274763 4.316884       0.2818336 2.543167       0.3828676 6.414740       0.4163842 15.94641 1.200482  25.32667 0.8220274 -9.380260      1.454953 
1 1 1 5  12 2  o 196.9696 2.062873  386.5361       8.099270  407.8603       12.06420  369.0390       10.92808  201.8910 2.987800  192.0482 2.845141  9.842773       4.125745 
1 1 1 5  12 3  o 275.5009 2.492491  759.6160       13.73367  758.6702       19.41841  760.5627       19.42626  275.3292 3.526399  275.6726 3.523431  -0.3433533     4.984982 
1 1 1 5  12 4  o 63.74065 0.8002762 40.50201       1.005017  39.89636       1.308289  41.37399       1.569802  63.16154 1.035669  64.31975 1.220311  -1.158203      1.600552 
1 1 1 5  12 5  o 222.9481 2.489114  495.6597       10.41253  492.4168       12.67163  502.4016       18.27108  221.8551 2.855835  224.0411 4.077617  -2.186005      4.978229 
1 1 1 5  12 6  f 398.4206 4.161939  1587.566       33.11877  1638.225       48.37775  1542.884       45.43471  404.3810 5.981706  392.4602 5.788448  11.92072       8.323877 
1 1 1 5  12 7  o 165.0811 1.548941  272.5520       5.113144  276.0517       7.313710  269.2062       7.151186  166.1171 2.201372  164.0451 2.179640  2.072006       3.097881 
1 1 1 5  12 8  o 120.8553 1.220612  145.9444       2.947955  149.9212       4.274707  142.3378       4.070837  122.4232 1.745874  119.2875 1.706313  3.135612       2.441225 
1 1 1 5  12 9  o 147.9801 1.540941  217.9726       4.490458  212.6797       5.826857  225.7131       7.046501  145.7888 1.998390  150.1713 2.346154  -4.382523      3.081883 
1 1 1 5  12 10 o 100.3125 1.195351  100.1984       2.368191  103.7088       3.677755  97.71181       3.095309  101.8017 1.806332  98.82319 1.566084  2.978554       2.390702 
1 1 1 5  12 11 o 87.39159 1.159668  76.38741       2.015756  76.00872       2.708979  76.85718       3.017299  87.15252 1.554160  87.63065 1.721601  -0.4781265     2.319336 
1 1 1 5  12 12 o 125.4976 1.297997  157.6495       3.257114  160.1702       4.669605  155.2612       4.545414  126.4732 1.846085  124.5219 1.825146  1.951309       2.595994 
1 1 1 5  12 13 o 52.01578 1.395247  26.97046       1.447459  25.23013       1.960141  29.05759       2.146571  50.18090 1.953075  53.85066 1.993078  -3.669765      2.790494 
1 1 1 5  12 14 f 118.5065 1.519069  140.7343       3.599031  143.6478       5.177403  138.0101       5.006497  119.6905 2.162830  117.3225 2.133648  2.368004       3.038139 
1 1 1 5  12 15 o 138.0815 1.573319  191.7340       4.326731  195.1662       5.886665  187.7012       6.381034  139.4549 2.110598  136.7081 2.333817  2.746841       3.146637 
1 1 1 5  12 16 o 29.52867 2.769609  8.883785       1.635325  9.080560       2.311555  8.686622       2.313844  29.86247 3.870335  29.19488 3.962757  0.6675911      5.539218 
1 1 1 5  12 17 o 61.27555 1.915621  36.86630       2.207373  34.69278       2.663340  41.63486       3.944927  58.60973 2.272098  63.94138 3.084800  -5.331654      3.831243 
1 1 1 5  12 18 o 55.37481 1.734201  31.33340       1.912410  33.38482       2.648657  29.09918       2.764152  57.33044 2.309992  53.41917 2.587229  3.911270       3.468403 
1 1 1 5  12 19 o 20.44327 4.688175  4.625726       2.334403  7.743988       3.520068  2.177711       3.118904  24.94802 6.849290  15.93852 6.403372  9.009501       9.376350 
1 1 1 5  12 20 o 18.27063 5.054556  3.992735       2.427108  3.582514       2.796866  5.243794       4.884288  17.06538 6.258559  19.47589 7.938803  -2.410501      10.10911 
1 1 1 5  12 21 o 14.04433 4.328628  1.867039       2.298524  0.9765968      3.669300  2.442109       2.948771  13.58673 6.176282  14.50194 6.066433  -0.9152164     8.657255 
1 1 1 5  13 0  o 73.89479 1.469910  54.38978       2.159257  51.14133       2.894595  58.46523       3.242181  71.42167 2.030035  76.36792 2.126381  0.000000       0.000000 
1 1 1 5  13 1  o 107.5004 1.001992  115.5775       2.154274  115.1757       3.038817  115.9833       3.054448  107.3127 1.415871  107.6882 1.418190  -0.3755569     2.003984 
1 1 1 5  13 2  o 54.23141 0.6892275 28.99803       0.7408703 32.50983       1.145117  26.46973       0.9716265 57.01554 1.004215  51.44727 0.9442936 5.568275       1.378455 
1 1 1 5  13 3  o 285.1779 2.578326  813.6078       14.70146  801.4783       20.49741  826.4582       21.09759  282.9913 3.621562  287.3644 3.670878  -4.373077      5.156652 
1 1 1 5  13 4  f 99.19929 1.193709  96.62819       2.178930  102.9717       4.011579  93.97353       2.595109  101.4636 1.976856  96.93497 1.338583  4.528641       2.387418 
1 1 1 5  13 5  o 188.9520 2.120249  358.6241       7.590544  361.7148       9.363237  352.6990       12.96429  190.1585 2.461956  187.7456 3.452623  2.412949       4.240499 
1 1 1 5  13 6  o 208.1469 2.057910  433.3611       8.478189  432.7560       11.20834  434.1702       12.96183  207.9843 2.694516  208.3094 3.111199  -0.3250122     4.115820 
1 1 1 5  13 7  o 304.1990 2.760990  926.3757       16.79676  932.2023       23.91437  920.7027       23.59722  305.1417 3.918569  303.2563 3.890641  1.885406       5.521981 
1 1 1 5  13 8  o 191.1594 1.772792  365.6829       6.777555  366.9047       9.624172  364.4809       9.546123  191.4758 2.513157  190.8430 2.501041  0.6328125      3.545584 
1 1 1 5  13 9  o 67.55368 1.045412  45.60658       1.411646  47.68110       2.031085  43.66807       1.963375  69.03836 1.470983  66.06899 1.485852  2.969368       2.090824 
1 1 1 5  13 10 o 95.91947 1.177747  91.98139       2.233134  92.63998       3.435365  91.49946       2.938731  96.21162 1.785317  95.62733 1.536554  0.5842896      2.355495 
1 1 1 5  13 11 f 165.2452 1.701806  273.7134       5.576992  274.7777       7.429104  272.3392       8.441689  165.6332 2.242637  164.8572 2.560304  0.7760773      3.403612 
1 1 1 5  13 12 o 30.97995 1.937027  9.895841       1.165651  11.27556       1.551333  8.106839       1.766507  33.54285 2.312465  28.41705 3.108182  5.125795       3.874053 
1 1 1 5  13 13 o 101.6353 1.279662  103.6596       2.592551  100.7759       3.794078  106.1855       3.550839  100.2992 1.891379  102.9713 1.724189  -2.672050      2.559324 
1 1 1 5  13 14 o 70.96252 1.350887  50.37184       1.903332  51.25422       2.881356  49.68874       2.535186  71.50401 2.014821  70.42104 1.800020  1.082977       2.701773 
1 1 1 5  13 15 o 72.63437 1.343630  52.89401       1.951454  54.40149       2.788282  51.44664       2.732120  73.64921 1.892948  71.61952 1.907385  2.029686       2.687260 
1 1 1 5  13 16 o 29.34742 3.434825  8.581040       1.924301  10.95227       3.222072  7.266363       2.399157  32.53260 4.952068  26.16224 4.761210  6.370354       6.869650 
1 1 1 5  13 17 o 55.92726 1.925333  31.83603       2.071105  32.12883       2.602978  31.33084       3.419167  56.39084 2.307979  55.46368 3.082348  0.9271545      3.850667 
1 1 1 5  13 18 o 43.95890 1.994585  19.71159       1.747787  18.10464       2.361198  21.65917       2.599428  41.99401 2.811351  45.92379 2.830155  -3.929779      3.989170 
1 1 1 5  13 19 o 40.82786 3.253708  18.44388       2.562193  16.83807       4.076409  19.49259       3.294255  38.82816 5.249295  42.82756 3.845953  -3.999401      6.507415 
1 1 1 5  13 20 o 41.70480 3.122934  19.46956       2.340029  18.96551       2.762489  20.74996       4.402881  41.92052 3.294913  41.48907 5.306073  0.4314575      6.245868 
1 1 1 5  13 21 o 12.58459 3.984941  0.3139881      2.296917  -4.396609      4.006939  2.619454       2.803200  10.71583 5.277854  14.45335 5.971875  -3.737518      7.969883 
1 1 1 5  14 0  o 402.7295 5.143759  1626.050       41.39794  1615.071       58.14352  1637.337       58.95599  401.3534 7.248713  404.1057 7.299945  0.000000       0.000000 
1 1 1 5  14 1  o 361.5278 3.981218  1320.201       27.49777  1273.108       45.89697  1346.569       34.34389  356.3485 6.439900  366.7071 4.682742  -10.35858      7.962436 
1 1 1 5  14 2  f 168.6105 1.586880  284.1460       5.181630  283.4421       6.550861  285.3223       8.468984  168.3382 1.945744  168.8828 2.507355  -0.5446472     3.173759 
1 1 1 5  14 3  o 249.4097 2.447905  619.9382       12.01302  636.4266       18.86762  608.6968       15.57884  252.1727 3.741011  246.6466 3.158130  5.526184       4.895810 
1 1 1 5  14 4  o 129.4122 1.325649  167.7890       3.400508  165.3375       5.145618  169.6897       4.530909  128.5699 2.001097  130.2545 1.739252  -1.684555      2.651299 
1 1 1 5  14 5  o 213.3727 2.375802  458.2117       9.651481  464.4298       11.98471  446.7380       16.27993  215.4638 2.781142  211.2817 3.852659  4.182083       4.751604 
1 1 1 5  14 6  o 144.8430 1.586615  209.7730       4.594479  213.3335       6.607492  206.4399       6.392965  146.0320 2.262345  143.6541 2.225125  2.377899       3.173229 
1 1 1 5  14 7  o 89.87125 1.457023  80.67430       2.615828  78.39072       3.595805  83.24123       3.812364  88.52291 2.031002  91.21957 2.089663  -2.696663      2.914046 
1 1 1 5  14 8  o 96.11093 1.150863  92.80535       2.183200  89.81736       3.341848  95.03010       2.883610  94.75256 1.763461  97.46930 1.479240  -2.716736      2.301727 
1 1 1 5  14 9  o 39.13586 1.433439  15.28586       1.101949  15.10922       1.425776  15.54791       1.736568  38.85851 1.834573  39.41320 2.203028  -0.5546837     2.866879 
1 1 1 5  14 10 o 139.3704 1.367984  194.3983       3.812890  192.1424       5.356273  196.7158       5.428941  138.5509 1.932962  140.1899 1.936281  -1.638977      2.735969 
1 1 1 5  14 11 o 63.12154 1.104756  39.87705       1.394615  40.28231       1.971205  39.47091       1.973362  63.44294 1.553526  62.80014 1.571145  0.6427956      2.209512 
1 1 1 5  14 12 o 72.56176 1.263200  52.41767       1.792640  51.30424       2.294123  54.16355       2.872712  71.58765 1.602318  73.53587 1.953273  -1.948212      2.526400 
1 1 1 5  14 13 o 119.4175 1.506522  142.6838       3.592076  138.9812       4.915002  146.9288       5.262732  117.7629 2.086821  121.0721 2.173387  -3.309212      3.013044 
1 1 1 5  14 14 o 16.88807 3.654406  2.911181       1.348061  2.955427       1.860294  2.862255       1.956213  16.96066 5.084961  16.81548 5.249942  0.1451778      7.308811 
1 1 1 5  14 15 o 68.12093 1.376999  46.58635       1.876025  46.90051       2.655285  46.27320       2.650920  68.35092 1.942391  67.89092 1.952338  0.4599991      2.753998 
1 1 1 5  14 16 o 56.01472 1.807151  32.28763       1.967975  34.47248       2.556524  29.10997       3.083137  58.46667 2.186309  53.56276 2.878060  4.903919       3.614302 
1 1 1 5  14 17 o 41.87892 2.318185  18.37604       1.848900  19.57939       2.335438  16.35547       3.026286  43.92068 2.658699  39.83716 3.798320  4.083523       4.636369 
1 1 1 5  14 18 o 13.16787 4.098240  -0.6922417     1.776000  -1.514309      2.020927  2.095955       3.721849  9.475958 4.407242  16.85978 6.910752  -7.383820      8.196480 
1 1 1 5  14 19 o 33.64677 3.637464  12.79918       2.356725  10.77104       3.354086  14.77691       3.312136  30.42101 5.722981  36.87254 4.491332  -6.451521      7.274928 
1 1 1 5  14 20 o 34.37523 3.189749  14.43023       1.945063  16.20068       2.447726  11.39682       3.203966  38.71129 3.161515  30.03917 5.541012  8.672115       6.379498 
1 1 1 5  14 21 o 14.02233 4.335136  2.128110       2.312408  0.6801856      4.140444  2.784465       2.787682  13.45488 6.277322  14.58977 5.980706  -1.134894      8.670272 
1 1 1 5  15 0  o 169.3222 2.680482  285.8438       8.488947  283.2800       10.30658  291.2518       14.96885  168.2021 3.066023  170.4424 4.397662  0.000000       0.000000 
1 1 1 5  15 1  o 575.4160 6.006221  3324.104       69.10503  3282.717       96.47080  3367.724       99.03831  571.7548 8.436378  579.0772 8.551391  -7.322388      12.01244 
1 1 1 5  15 2  o 240.8875 2.355141  580.1738       11.21861  577.5710       14.78053  583.7108       17.23088  240.2619 3.075919  241.5130 3.567278  -1.251099      4.710281 
1 1 1 5  15 3  o 311.4345 3.043170  967.4473       18.67623  951.3484       24.31416  990.6150       29.16774  308.3105 3.943130  314.5585 4.636297  -6.248077      6.086339 
1 1 1 5  15 4  o 163.9722 1.624035  269.1746       5.288286  270.9497       7.082973  266.9386       7.949306  164.5863 2.151751  163.3582 2.433091  1.228119       3.248070 
1 1 1 5  15 5  o 413.6030 4.315111  1713.603       35.68043  1684.799       49.61575  1744.454       51.34834  410.0130 6.050509  417.1930 6.154028  -7.180023      8.630221 
1 1 1 5  15 6  o 95.56973 1.112461  91.42902       2.099208  90.87235       3.232700  91.83491       2.760389  95.31652 1.695771  95.82294 1.440359  -0.5064163     2.224921 
1 1 1 5  15 7  o 110.4255 1.227870  122.6091       2.694863  115.0522       3.963198  129.1080       3.675289  107.2419 1.847784  113.6091 1.617516  -6.367165      2.455741 
1 1 1 5  15 8  o 64.54831 1.194088  41.77862       1.536363  40.35506       2.244090  43.03451       2.107800  63.50961 1.766732  65.58701 1.606873  -2.077400      2.388176 
1 1 1 5  15 9  o 77.03088 1.298377  60.85912       1.881365  54.84343       3.181858  64.09278       2.332847  74.02125 2.149287  80.04051 1.457291  -6.019264      2.596754 
1 1 1 5  15 10 f 25.22142 1.966840  6.411407       0.9850333 7.218885       1.383686  5.581702       1.402601  26.84457 2.577218  23.59826 2.971832  3.246305       3.933680 
1 1 1 5  15 11 o 42.39334 1.349662  18.10752       1.136157  19.20406       1.548184  16.82774       1.672552  43.79690 1.767458  40.98978 2.040205  2.807117       2.699323 
1 1 1 5  15 12 o 66.74052 1.474245  44.37807       1.961261  47.84152       2.923467  41.54360       2.644717  69.09258 2.115616  64.38847 2.053720  4.704109       2.948491 
1 1 1 5  15 13 o 105.9578 1.243294  112.4308       2.634265  115.1517       3.764380  109.8197       3.687632  107.2140 1.755545  104.7017 1.761018  2.512215       2.486589 
1 1 1 5  15 14 o 41.68795 1.758035  17.41033       1.461202  16.98309       1.979372  17.92201       2.166137  41.13250 2.406093  42.24340 2.563876  -1.110901      3.516069 
1 1 1 5  15 15 o 16.26905 3.460465  2.658759       1.317624  4.086745       1.823449  1.098386       1.906102  19.56824 4.709203  12.96987 5.071754  6.598365       6.920930 
1 1 1 5  15 16 o 47.57047 1.886653  23.22030       1.754417  24.46862       2.291081  21.45053       2.727947  49.21164 2.327784  45.92930 2.969724  3.282337       3.773306 
1 1 1 5  15 17 o 15.68370 3.966916  2.037453       1.584065  1.029143       2.023932  3.631688       2.544925  12.93632 5.174442  18.43108 6.014220  -5.494760      7.933832 
1 1 1 5  15 18 o 18.51394 4.370127  3.414610       1.730224  2.742495       2.019403  5.270245       3.355424  15.95133 5.357389  21.07654 6.905825  -5.125206      8.740253 
1 1 1 5  15 19 o 41.77663 3.087686  19.00429       2.574584  18.95625       3.532147  19.05875       3.760607  41.83175 4.221849  41.72152 4.506796  0.1102333      6.175373 
1 1 1 5  15 20 o 14.86860 4.426744  1.964211       2.358474  3.720058       3.211118  -0.9242925E-01 3.475298  16.79141 6.579421  12.94579 5.924143  3.845621       8.853488 
1 1 1 5  16 0  o 109.8188 1.768117  122.8156       3.753297  129.6478       4.819715  112.2881       5.982794  113.7967 2.119327  105.8409 2.830796  0.000000       0.000000 
1 1 1 5  16 1  o 258.1331 2.335482  666.6491       12.05630  672.4271       17.18528  661.0493       16.91823  259.2339 3.314628  257.0324 3.291070  2.201447       4.670964 
1 1 1 5  16 2  o 325.3120 3.031226  1060.250       19.12575  1063.205       24.26867  1055.405       31.07008  325.9495 3.722766  324.6746 4.784804  1.274963       6.062453 
1 1 1 5  16 3  o 144.5351 1.442062  209.1967       4.142581  211.2482       5.571213  206.6598       6.195355  145.3304 1.916741  143.7398 2.155058  1.590515       2.884125 
1 1 1 5  16 4  o 355.0811 3.705705  1262.321       26.30934  1279.383       37.73893  1246.188       36.69698  357.4107 5.279491  352.7514 5.201536  4.659271       7.411410 
1 1 1 5  16 5  o 242.2513 2.616810  588.4969       11.46140  585.0749       21.38796  589.8756       13.57513  241.7018 4.424453  242.8008 2.795529  -1.099014      5.233619 
1 1 1 5  16 6  o 128.3566 1.245308  164.7973       3.196863  164.3697       4.518510  165.2260       4.523589  128.1898 1.762429  128.5233 1.759832  -0.3335419     2.490615 
1 1 1 5  16 7  o 223.6490 2.217725  498.9277       9.765728  511.3073       15.29820  490.4135       12.68705  225.9590 3.385173  221.3390 2.865978  4.619980       4.435451 
1 1 1 5  16 8  o 105.6844 1.204372  112.1478       2.529943  115.7987       3.426578  107.7725       3.751173  107.5855 1.592491  103.7833 1.807214  3.802155       2.408744 
1 1 1 5  16 9  o 156.9564 1.607442  247.2750       5.015286  240.7854       7.463322  252.6185       6.772296  155.0620 2.406561  158.8508 2.131653  -3.788849      3.214884 
1 1 1 5  16 10 o 190.3492 1.781136  363.0065       6.780272  365.2113       9.657484  360.8633       9.521468  190.9176 2.529228  189.7808 2.508544  1.136841       3.562273 
1 1 1 5  16 11 o 27.16734 1.894800  7.287055       1.020938  6.516156       1.342671  8.343690       1.571929  25.49170 2.633546  28.84298 2.724977  -3.351276      3.789599 
1 1 1 5  16 12 o 88.31917 1.156942  78.11794       2.043359  77.39491       2.903486  78.82745       2.876200  87.91310 1.651339  88.72524 1.620847  -0.8121414     2.313885 
1 1 1 5  16 13 o 61.72343 1.295699  38.18801       1.597906  38.52156       2.216356  37.82699       2.305861  62.00718 1.787177  61.43968 1.876525  0.5674973      2.591398 
1 1 1 5  16 14 o 108.5347 1.316870  118.1123       2.858416  119.5231       4.051025  116.7133       4.033851  109.1813 1.855183  107.8881 1.869460  1.293175       2.633740 
1 1 1 5  16 15 o 63.14457 1.640201  40.47417       1.937643  41.12886       2.366177  39.14141       3.375990  64.00044 1.848563  62.28870 2.709954  1.711746       3.280402 
1 1 1 5  16 16 o 73.99258 1.475263  55.26882       2.170034  56.06825       2.925448  54.29082       3.235742  74.62209 1.960176  73.36308 2.205293  1.259003       2.950526 
1 1 1 5  16 17 o 14.05647 3.877012  1.489367       1.561291  2.046737       1.879815  0.2497986      2.803360  14.59417 5.152474  13.51877 5.794559  1.075405       7.754025 
1 1 1 5  16 18 o 17.42839 4.716140  2.897409       2.419902  4.502679       3.216103  0.8025746      3.673929  19.64008 6.758047  15.21671 6.580025  4.423368       9.432281 
1 1 1 5  16 19 o 30.22698 4.074792  10.90742       2.399178  8.816983       3.351792  13.10378       3.435662  26.50860 6.387979  33.94535 5.060578  -7.436750      8.149584 
1 1 1 5  16 20 o 12.78323 3.960941  0.9516513      1.820904  2.389188       3.198081  0.2620670      2.215000  14.52998 6.207239  11.03647 4.922033  3.493512       7.921883 
1 1 1 5  17 0  o 248.0517 3.893358  616.6345       18.19704  616.8143       31.48239  616.5444       22.29942  247.9863 6.356863  248.1172 4.497026  0.000000       0.000000 
1 1 1 5  17 1  o 10.42761 2.002756  0.9225248      0.4477463 0.4001794      0.5563872 1.882450       0.7542526 7.399511 2.777574  13.45571 2.886038  -6.056196      4.005513 
1 1 1 5  17 2  o 125.2074 1.255059  157.0524       3.117232  154.7142       4.700808  158.8875       4.164600  124.3729 1.889803  126.0419 1.652070  -1.668938      2.510118 
1 1 1 5  17 3  o 421.0518 4.105793  1778.627       34.30136  1755.855       51.69785  1796.536       45.84644  418.5896 6.175242  423.5139 5.412626  -4.924286      8.211586 
1 1 1 5  17 4  o 348.3141 3.397122  1218.726       23.54827  1176.666       34.73402  1254.502       32.03416  342.7038 5.067644  353.9243 4.525566  -11.22052      6.794245 
1 1 1 5  17 5  o 109.8323 1.607318  120.5010       3.528023  114.8275       4.887042  126.6758       5.098423  107.1363 2.280759  112.5283 2.265396  -5.391960      3.214635 
1 1 1 5  17 6  o 206.2072 2.686414  424.6554       11.05401  443.8394       16.30982  408.3563       15.03353  210.4953 3.874153  201.9192 3.722661  8.576172       5.372827 
1 1 1 5  17 7  o 317.9950 2.888975  1013.827       18.37350  1014.972       26.03020  1012.690       25.93817  318.1729 4.090574  317.8170 4.080677  0.3559265      5.777951 
1 1 1 5  17 8  o 216.6391 2.155038  470.3062       9.248631  471.2270       12.27031  469.0948       14.07337  216.9114 2.828415  216.3668 3.252203  0.5446320      4.310076 
1 1 1 5  17 9  o 27.28876 1.724440  7.460563       0.9373020 7.426453       1.388181  7.489144       1.270688  27.22955 2.549034  27.34797 2.323185  -0.1184235     3.448879 
1 1 1 5  17 10 o 127.3262 1.376618  161.9683       3.473075  159.7984       4.594100  164.8625       5.305744  126.3432 1.818104  128.3092 2.067562  -1.966042      2.753237 
1 1 1 5  17 11 o 22.20205 2.179902  4.651036       0.9308432 3.934070       1.140703  6.080019       1.610412  19.80066 2.880467  24.60345 3.272737  -4.802784      4.359805 
1 1 1 5  17 12 o 61.59559 1.259513  38.08278       1.544104  38.92982       2.096845  37.07928       2.282312  62.35070 1.681493  60.84048 1.875653  1.510220       2.519026 
1 1 1 5  17 13 o 79.96873 1.281723  63.82320       2.026099  65.69336       3.132386  62.47793       2.656690  80.96110 1.934501  78.97636 1.681953  1.984741       2.563447 
1 1 1 5  17 14 o 28.14798 2.618435  8.079624       1.435024  8.340466       1.848075  7.683522       2.277379  28.76259 3.212636  27.53337 4.135671  1.229218       5.236870 
1 1 1 5  17 15 o 69.47588 1.628534  49.05171       2.157569  46.97974       3.607244  50.20583       2.692230  68.25178 2.642601  70.69997 1.903982  -2.448196      3.257067 
1 1 1 5  17 16 o 59.67000 1.456335  35.68679       1.732952  32.92099       2.348143  38.99510       2.568134  57.14677 2.054484  62.19322 2.064641  -5.046444      2.912671 
1 1 1 5  17 17 o 47.59781 1.969727  22.80061       1.758295  22.22482       2.131499  24.02683       3.110574  46.82741 2.275909  48.36821 3.215514  -1.540802      3.939454 
1 1 1 5  17 18 o 37.74899 3.420710  15.64762       2.547944  15.66280       3.353131  15.62688       3.919461  38.05862 4.405219  37.43936 5.234412  0.6192551      6.841420 
1 1 1 5  17 19 o 11.43296 3.844132  -2.715634      2.411690  -3.122658      3.376046  -2.291486      3.446330  11.10964 5.324373  11.75629 5.546210  -0.6466484     7.688263 
1 1 1 5  17 20 o 13.59492 4.301641  1.271287       2.432948  2.616981       3.485504  -0.7384812E-02 3.397596  14.79179 6.402842  12.39806 5.746310  2.393734       8.603282 
1 1 1 5  18 0  o 44.33125 0.9133904 19.71740       0.8073261 20.86188       1.143101  18.57840       1.140367  45.62215 1.254892  43.04034 1.327545  0.000000       0.000000 
1 1 1 5  18 1  o 389.1298 3.513811  1516.165       27.34547  1507.164       38.46402  1525.363       38.88408  387.9634 4.957172  390.2961 4.981356  -2.332733      7.027621 
1 1 1 5  18 2  o 194.0901 2.273312  379.1258       8.747818  396.2664       11.78648  358.1043       13.05277  199.0117 2.961252  189.1684 3.450039  9.843277       4.546624 
1 1 1 5  18 3  o 35.95834 0.8852899 13.05950       0.6281456 12.02112       0.9470390 13.87514       0.8393434 34.66909 1.365826  37.24759 1.126708  -2.578503      1.770580 
1 1 1 5  18 4  o 213.7337 3.218457  445.2202       11.47414  480.0187       24.67496  435.6195       12.96067  218.8289 5.637957  208.6385 3.106012  10.19043       6.436914 
1 1 1 5  18 5  o 298.5824 2.704892  892.7880       16.15197  896.4994       22.96692  889.1562       22.71976  299.1949 3.838121  297.9699 3.812426  1.224915       5.409784 
1 1 1 5  18 6  o 107.3867 1.260126  115.1907       2.704183  109.3184       3.746480  121.5774       3.907163  104.5337 1.791997  110.2397 1.772122  -5.706001      2.520252 
1 1 1 5  18 7  o 147.4110 1.505947  217.7458       4.404305  215.2905       6.643885  219.6707       5.882620  146.6610 2.265048  148.1611 1.985211  -1.500046      3.011894 
1 1 1 5  18 8  o 76.62113 0.9723583 58.73338       1.489753  58.75172       2.128828  58.71577       2.085500  76.63251 1.388984  76.60975 1.361119  0.2276611E-01  1.944717 
1 1 1 5  18 9  o 114.9645 1.185737  132.1562       2.725048  128.5205       3.783169  136.0766       3.928541  113.3230 1.669197  116.6059 1.684538  -3.282890      2.371474 
1 1 1 5  18 10 o 65.90146 1.105984  43.46383       1.454944  43.37360       1.995955  43.56614       2.125339  65.83031 1.515984  65.97261 1.610774  -0.1422958     2.211968 
1 1 1 5  18 11 o 101.9575 1.154276  104.0674       2.353384  104.9119       3.362808  103.2568       3.294615  102.3620 1.642605  101.5530 1.622116  0.8090515      2.308552 
1 1 1 5  18 12 o 13.07047 3.290379  1.300153       1.146106  0.2746393      1.611609  2.349500       1.630229  10.83984 4.506413  15.30110 4.795688  -4.461261      6.580759 
1 1 1 5  18 13 o 63.51138 1.273081  40.35529       1.615515  39.00596       2.225145  41.85936       2.349270  62.39174 1.783205  64.63101 1.817448  -2.239269      2.546161 
1 1 1 5  18 14 o 90.28812 1.292552  81.78239       2.333943  80.91782       3.300567  82.64709       3.300822  89.80931 1.837542  90.76692 1.818295  -0.9576111     2.585103 
1 1 1 5  18 15 o 92.09781 1.302891  85.24377       2.397967  84.76952       3.321553  85.76000       3.465500  91.83916 1.808353  92.35645 1.876155  -0.5172958     2.605782 
1 1 1 5  18 16 o 51.38542 1.626686  26.71526       1.669217  27.72390       2.328525  25.64901       2.394099  52.40223 2.221780  50.36862 2.376578  2.033611       3.253372 
1 1 1 5  18 17 o 12.62782 3.666621  0.6890834      1.555798  1.736970       1.966982  -1.061970      2.542687  13.92936 5.223714  11.32627 5.146770  2.603089       7.333241 
1 1 1 5  18 18 o 22.06174 5.101364  5.991922       2.627188  4.625612       3.594908  7.558115       3.848893  19.77050 7.110589  24.35298 7.316774  -4.582478      10.20273 
1 1 1 5  18 19 o 13.53908 4.117669  0.9652589      2.034028  0.2402442      2.891033  1.675925       2.862282  12.74114 5.656081  14.33701 5.985779  -1.595868      8.235338 
1 1 1 5  18 20 o 12.61517 4.125566  -0.8954421     2.152564  3.112088       4.092185  -2.428495      2.531019  15.82931 6.895895  9.401033 4.530763  6.428280       8.251132 
1 1 1 5  19 0  o 14.91424 2.202457  2.520285       0.5665196 2.775023       0.7518424 2.185660       0.8617077 16.33478 2.392411  13.49370 3.698599  0.000000       0.000000 
1 1 1 5  19 1  o 128.6087 1.289727  165.2445       3.278740  164.1573       4.312792  166.7334       5.046956  128.1104 1.683232  129.1070 1.954563  -0.9965668     2.579455 
1 1 1 5  19 2  o 110.0439 1.043495  121.0482       2.295570  123.3024       3.306798  118.9514       3.189244  111.0321 1.489119  109.0558 1.462207  1.976250       2.086989 
1 1 1 5  19 3  o 160.4038 1.819167  255.7334       5.440682  262.0779       9.688786  252.8114       6.575265  161.8330 2.993451  158.9746 2.068024  2.858459       3.638334 
1 1 1 5  19 4  o 176.4798 1.624520  311.5235       5.733057  306.6451       8.024492  316.6099       8.193689  175.0691 2.291808  177.8904 2.303016  -2.821350      3.249041 
1 1 1 5  19 5  o 131.2783 1.245954  172.3521       3.269180  173.8096       4.718340  171.0064       4.533816  131.8111 1.789811  130.7454 1.733834  1.065674       2.491908 
1 1 1 5  19 6  o 148.1277 1.447518  218.8810       4.119457  222.0407       6.879448  217.1147       5.143575  148.9444 2.309402  147.3109 1.745823  1.633499       2.895036 
1 1 1 5  19 7  o 105.6679 1.365360  111.2896       2.690238  110.5085       3.254967  112.9734       4.778963  105.0987 1.548529  106.2371 2.249197  -1.138412      2.730719 
1 1 1 5  19 8  o 172.0166 1.739437  296.0580       5.915995  298.2411       9.093686  294.4561       7.789798  172.5467 2.635138  171.4865 2.271257  1.060165       3.478873 
1 1 1 5  19 9  o 120.3124 1.224125  144.8883       2.945465  144.8683       4.181183  144.9080       4.150024  120.3037 1.737762  120.3211 1.724563  -0.1737213E-01 2.448251 
1 1 1 5  19 10 o 78.08107 1.142983  61.31244       1.768528  63.34055       2.369616  58.76225       2.657161  79.55157 1.489358  76.61057 1.734200  2.940994       2.285965 
1 1 1 5  19 11 o 99.11911 1.274484  98.63234       2.494121  99.84753       3.286225  96.98135       3.830426  99.85453 1.645506  98.38370 1.946677  1.470833       2.548969 
1 1 1 5  19 12 o 96.23227 1.384598  93.04913       2.656921  85.36617       3.776007  100.5829       3.739173  92.27806 2.045994  100.1865 1.866106  -7.908424      2.769195 
1 1 1 5  19 13 o 83.89045 1.202857  70.50908       2.017746  70.83674       2.885980  70.19573       2.822140  84.07961 1.716219  83.70129 1.685840  0.3783264      2.405715 
1 1 1 5  19 14 o 51.57580 1.494140  26.71627       1.539053  28.78277       2.214238  24.78472       2.140722  53.50898 2.069034  49.64262 2.156133  3.866360       2.988279 
1 1 1 5  19 15 o 102.5028 1.482521  105.8962       3.036566  104.5643       4.195915  107.3608       4.400062  101.8414 2.060025  103.1643 2.132550  -1.322945      2.965042 
1 1 1 5  19 16 o 61.64577 1.439288  38.15528       1.768073  36.19216       2.380433  40.57102       2.640625  59.89922 1.987032  63.39233 2.082764  -3.493103      2.878576 
1 1 1 5  19 17 o 35.36428 2.442166  13.20641       1.698168  14.48508       2.284384  11.62697       2.538868  37.46001 3.049097  33.26855 3.815718  4.191460       4.884331 
1 1 1 5  19 18 o 30.20889 4.042640  10.60570       2.352790  10.34079       3.301105  10.87920       3.354227  29.79862 5.744001  30.61916 5.690186  -0.8205414     8.085280 
1 1 1 5  19 19 o 23.12320 3.883193  6.244595       1.822883  3.619813       2.305898  10.61808       2.976512  16.83037 5.724825  29.41603 5.248153  -12.58566      7.766385 
1 1 1 5  19 20 o 23.09999 4.981030  9.104414       2.532738  8.430458       4.999110  9.337145       2.937669  20.16432 8.104488  26.03565 5.793091  -5.871330      9.962060 
1 1 1 5  20 0  o 469.8069 7.374359  2219.295       65.22116  2218.792       79.86671  2220.304       113.0020  470.1662 8.499659  469.4478 12.05323  0.000000       0.000000 
1 1 1 5  20 1  o 162.5158 1.488737  264.2032       4.838864  264.0513       6.844030  264.3551       6.842345  162.4691 2.106256  162.5626 2.104527  -0.9347534E-01 2.977473 
1 1 1 5  20 2  o 296.5086 2.900331  877.5280       16.94914  864.0659       22.08058  896.8375       26.44482  293.7817 3.757991  299.2355 4.418731  -5.453827      5.800663 
1 1 1 5  20 3  o 133.3876 1.263434  177.6955       3.364491  182.5023       4.933098  173.5151       4.600513  135.0705 1.826119  131.7047 1.746525  3.365814       2.526868 
1 1 1 5  20 4  f 254.1573 2.313653  646.7365       11.75995  641.4772       16.52230  652.1365       16.74204  253.1110 3.263845  255.2036 3.280133  -2.092636      4.627306 
1 1 1 5  20 5  f 96.80888 1.264270  96.02369       2.279121  87.40471       3.942773  100.3489       2.793037  93.45847 2.109372  100.1593 1.394298  -6.700836      2.528540 
1 1 1 5  20 6  o 149.9266 1.401871  224.7844       4.200194  228.6525       6.082950  221.2597       5.806623  151.1569 2.012131  148.6964 1.952510  2.460464       2.803742 
1 1 1 5  20 7  o 78.91562 0.8910323 62.64078       1.393328  59.51757       2.088261  65.14680       1.870587  77.13067 1.353716  80.70056 1.158968  -3.569893      1.782065 
1 1 1 5  20 8  o 35.72049 1.321167  12.70697       0.9404746 13.51406       1.404114  12.05027       1.266561  36.74321 1.910712  34.69776 1.825133  2.045452       2.642334 
1 1 1 5  20 9  o 91.08199 1.202893  83.02348       2.190674  82.16734       3.057531  83.92657       3.140286  90.60037 1.687372  91.56361 1.714812  -0.9632339     2.405786 
1 1 1 5  20 10 o 98.03369 1.422312  96.39111       2.576255  95.95830       4.631353  96.58502       3.100164  97.84175 2.366757  98.22563 1.578083  -0.3838806     2.844624 
1 1 1 5  20 11 o 90.65112 1.487172  82.86172       2.642102  85.04720       3.436367  79.70173       4.132084  92.14301 1.864692  89.15924 2.317250  2.983765       2.974344 
1 1 1 5  20 12 o 63.56693 1.202260  40.48169       1.528260  39.81054       2.165583  41.14754       2.157013  63.04089 1.717602  64.09296 1.682722  -1.052078      2.404519 
1 1 1 5  20 13 o 70.61176 1.334576  49.80490       1.864914  51.33070       2.871186  48.69143       2.452742  71.53043 2.006968  69.69308 1.759674  1.837341       2.669152 
1 1 1 5  20 14 o 29.34348 3.945137  9.473112       2.240684  4.438244       3.132057  14.75141       3.206879  20.67892 6.667767  38.00804 4.218686  -17.32912      7.890274 
1 1 1 5  20 15 o 38.09706 1.893216  14.65193       1.437809  14.13608       1.943110  15.27616       2.137501  37.37225 2.599669  38.82187 2.752960  -1.449615      3.786433 
1 1 1 5  20 16 o 16.91761 3.736195  3.033441       1.391146  2.835853       1.844077  3.294399       2.119259  16.32746 5.097184  17.50776 5.464004  -1.180302      7.472390 
1 1 1 5  20 17 o 30.37468 4.298522  10.39973       2.446740  9.370288       3.058809  12.22859       4.076992  28.66633 5.532641  32.08304 6.580200  -3.416708      8.597043 
1 1 1 5  20 18 o 19.04359 4.540850  4.325626       2.032725  4.126422       2.673467  4.598589       3.129516  18.62216 6.164232  19.46502 6.669297  -0.8428555     9.081700 
1 1 1 5  20 19 o 14.06323 3.755287  1.805609       1.557071  0.1246606      2.097164  3.870540       2.324385  10.91357 4.834507  17.21288 5.747718  -6.299305      7.510573 
1 1 1 5  20 20 f 12.80229 4.202638  0.6284391      2.282284  0.5547309E-01  4.901524  0.7870519      2.578908  13.61786 6.499722  11.98671 5.329380  1.631144       8.405276 
1 1 1 5  21 0  o 110.1748 1.478818  121.5072       3.255443  123.6145       4.653980  119.4883       4.555387  111.1106 2.095966  109.2390 2.086754  0.000000       0.000000 
1 1 1 5  21 1  o 270.4061 2.450298  732.1171       13.25151  732.4474       18.73994  731.7865       18.74099  270.4673 3.464364  270.3450 3.466124  0.1222229      4.900595 
1 1 1 5  21 2  o 267.9293 2.429906  718.4713       13.01608  731.7366       18.71783  706.0507       18.11215  270.3200 3.462162  265.5385 3.410456  4.781464       4.859812 
1 1 1 5  21 3  o 104.2033 1.017142  108.2915       2.113918  112.7048       3.130670  104.5932       2.865907  106.1482 1.474670  102.2583 1.401307  3.889839       2.034284 
1 1 1 5  21 4  o 96.82370 1.062236  93.30480       2.007830  95.93770       3.230886  91.64822       2.562789  97.92743 1.649633  95.71996 1.338691  2.207466       2.124472 
1 1 1 5  21 5  o 207.2799 2.448531  428.6194       9.889573  439.1421       15.98118  422.0889       12.58972  209.2844 3.818054  205.2754 3.066543  4.008972       4.897063 
1 1 1 5  21 6  o 72.15009 0.8634559 52.09275       1.241245  51.84089       1.834815  52.30527       1.685452  71.98821 1.274386  72.31197 1.165403  -0.3237534     1.726912 
1 1 1 5  21 7  o 91.84753 1.328169  86.43633       2.368825  74.56152       3.670006  94.91646       3.101376  86.30061 2.126292  97.39445 1.592173  -11.09384      2.656338 
1 1 1 5  21 8  o 52.08115 1.027390  27.11227       1.067549  27.56203       1.571030  26.72644       1.455111  52.48092 1.496763  51.68139 1.407771  0.7995338      2.054779 
1 1 1 5  21 9  o 145.4013 1.713544  210.3792       4.687625  207.4679       5.710057  216.3968       8.209333  143.9253 1.983687  146.8773 2.794623  -2.951965      3.427088 
1 1 1 5  21 10 f 154.6035 1.810691  242.5968       5.386559  229.2269       8.794869  250.6226       6.814143  151.0809 2.910649  158.1262 2.154654  -7.045258      3.621382 
1 1 1 5  21 11 o 12.50543 3.041999  1.177543       1.015634  -0.4104175E-01 1.432603  2.408868       1.440073  9.723000 4.154108  15.28786 4.445044  -5.564857      6.083997 
1 1 1 5  21 12 o 28.54076 2.326463  8.089381       1.277372  7.805988       1.588467  8.608039       2.148934  27.86736 2.850049  29.21416 3.677899  -1.346794      4.652926 
1 1 1 5  21 13 o 56.73042 1.448968  32.32331       1.642866  31.16023       2.334474  33.46451       2.312410  55.71398 2.095052  57.74686 2.002195  -2.032887      2.897935 
1 1 1 5  21 14 o 37.11297 1.964509  14.05444       1.441900  15.20121       1.954232  12.68416       2.136209  38.82520 2.516705  35.40073 3.017182  3.424473       3.929019 
1 1 1 5  21 15 o 33.25468 2.172575  11.30976       1.426140  11.59803       1.886380  10.92518       2.178811  33.80352 2.790212  32.70583 3.330922  1.097691       4.345150 
1 1 1 5  21 16 o 28.45023 2.495014  8.183992       1.403493  6.769515       1.849953  10.10218       2.154309  25.59077 3.614493  31.30969 3.440324  -5.718924      4.990029 
1 1 1 5  21 17 o 32.56206 4.246948  12.68096       2.584383  13.90379       3.302471  10.74892       4.151121  35.75212 4.618567  29.37200 7.128472  6.380125       8.493896 
1 1 1 5  21 18 o 25.57585 4.283875  8.118593       2.159382  8.170018       3.009081  8.063990       3.100630  25.75110 5.956501  25.40061 6.158444  0.3504868      8.567750 
1 1 1 5  21 19 f 18.93572 3.850308  4.696653       1.511735  3.944018       1.934764  5.876398       2.422309  17.24134 5.189101  20.63010 5.689704  -3.388762      7.700617 
1 1 1 5  22 0  o 240.0620 3.083210  577.5497       14.79233  577.7388       20.92340  577.3608       20.91563  240.1013 4.360412  240.0228 4.360222  0.000000       0.000000 
1 1 1 5  22 1  o 125.3422 1.263040  157.5050       3.145620  160.2765       4.235071  154.0946       4.698016  126.5778 1.672912  124.1066 1.892735  2.471237       2.526080 
1 1 1 5  22 2  o 239.2827 2.170196  573.1064       10.38290  581.5488       14.89774  565.1323       14.47852  240.9935 3.090902  237.5720 3.047185  3.421417       4.340393 
1 1 1 5  22 3  o 96.43846 1.078880  93.03994       2.080875  92.87916       2.949876  93.19919       2.935779  96.35541 1.530727  96.52151 1.520790  -0.1661072     2.157759 
1 1 1 5  22 4  o 162.7494 1.506384  265.0928       4.903055  264.6437       6.962760  265.5346       6.905528  162.6120 2.140913  162.8867 2.119733  -0.2747803     3.012768 
1 1 1 5  22 5  o 132.4533 1.353080  175.6250       3.560786  176.0643       4.772941  175.0736       5.347286  132.6458 1.799130  132.2608 2.021494  0.3850403      2.706161 
1 1 1 5  22 6  f 274.8941 2.705470  759.3022       14.76055  765.4585       19.73778  751.4904       22.23352  276.2245 3.572778  273.5636 4.063683  2.660889       5.410939 
1 1 1 5  22 7  o 167.0150 1.896022  278.0378       5.935878  283.8052       10.45157  275.2917       7.211882  168.2263 3.106402  165.8037 2.174825  2.422592       3.792044 
1 1 1 5  22 8  o 104.8339 1.046823  109.7299       2.167887  111.6189       3.351249  108.3707       2.842818  105.6017 1.586741  104.0661 1.365872  1.535599       2.093645 
1 1 1 5  22 9  f 132.0141 1.441870  173.4496       3.722331  179.8810       5.971488  169.3625       4.760364  133.9802 2.228497  130.0480 1.830234  3.932205       2.883739 
1 1 1 5  22 10 o 117.8794 1.613219  140.2312       3.732993  144.4340       4.876871  134.2844       5.801103  120.0579 2.031049  115.7009 2.506939  4.357010       3.226439 
1 1 1 5  22 11 f 48.42273 1.341173  23.54057       1.292977  23.01080       1.910052  23.98866       1.756655  47.91360 1.993225  48.93186 1.795001  -1.018253      2.682345 
1 1 1 5  22 12 o 69.78000 1.208323  48.78791       1.686205  48.35524       2.366787  49.23388       2.402933  69.46631 1.703551  70.09369 1.714086  -0.6273804     2.416646 
1 1 1 5  22 13 o 54.89559 1.561495  29.64478       1.662211  27.75170       2.079590  32.99389       2.766035  52.55447 1.978510  57.23672 2.416312  -4.682247      3.122990 
1 1 1 5  22 14 o 31.80274 2.321409  10.08840       1.450815  9.172462       1.855406  11.52966       2.327430  30.02165 3.090113  33.58383 3.465106  -3.562174      4.642817 
1 1 1 5  22 15 f 56.74090 1.430168  32.49765       1.620396  33.21199       2.244739  31.72040       2.341496  57.40800 1.955075  56.07380 2.087870  1.334194       2.860335 
1 1 1 5  22 16 o 36.37975 2.128313  13.51008       1.540713  11.88959       2.075780  15.49798       2.299085  33.95609 3.056566  38.80342 2.962477  -4.847332      4.256627 
1 1 1 5  22 17 o 18.88500 5.392679  3.515576       2.853178  3.466410       3.274675  3.670537       5.813604  17.90159 6.734766  19.86840 8.424184  -1.966812      10.78536 
1 1 1 5  22 18 o 17.60065 4.923818  3.692519       2.502709  3.525101       4.320557  3.777061       3.070260  17.68550 7.367084  17.51580 6.534678  0.1696930      9.847636 
1 1 1 5  22 19 f 14.01632 4.012263  2.218055       1.737968  1.798756       2.340587  2.733354       2.594729  13.24893 5.463825  14.78370 5.877044  -1.534766      8.024527 
1 1 1 5  23 0  o 43.47378 1.330767  19.07508       1.143991  21.83943       1.628501  16.38191       1.607402  46.62834 1.751642  40.31921 2.003875  0.000000       0.000000 
1 1 1 5  23 1  o 139.9975 1.297965  196.0943       3.634066  197.1087       5.169122  195.1029       5.110078  140.3552 1.841443  139.6397 1.829736  0.7154388      2.595929 
1 1 1 5  23 2  o 197.7366 2.202862  392.4306       8.243921  389.2865       14.14115  394.0492       10.14648  197.0805 3.587657  198.3927 2.557171  -1.312164      4.405725 
1 1 1 5  23 3  o 134.7643 1.197344  181.9792       3.221731  187.7602       4.474808  175.7575       4.642235  136.9922 1.633235  132.5364 1.751306  4.455826       2.394688 
1 1 1 5  23 4  o 89.94437 0.9968756 80.96660       1.786675  81.33276       2.427846  80.53404       2.638795  90.16789 1.346292  89.72084 1.470558  0.4470520      1.993751 
1 1 1 5  23 5  o 243.7919 2.221500  595.7288       10.83050  589.4030       15.18081  602.2862       15.45618  242.4762 3.130372  245.1075 3.152938  -2.631348      4.443000 
1 1 1 5  23 6  o 74.49271 0.8924789 55.48158       1.326745  55.01925       1.813583  56.01387       1.946011  74.16003 1.222749  74.82538 1.300369  -0.6653442     1.784958 
1 1 1 5  23 7  o 176.6533 1.643831  312.6240       5.807624  311.3577       8.230875  313.8796       8.195680  176.2958 2.334394  177.0109 2.315021  -0.7151489     3.287662 
1 1 1 5  23 8  o 174.7254 1.769913  305.0847       6.081377  311.2974       9.555542  300.8552       7.884177  176.1779 2.711901  173.2729 2.275074  2.904953       3.539827 
1 1 1 5  23 9  o 40.40730 1.302557  16.42255       1.046708  14.45859       1.483707  18.36841       1.476853  37.98814 1.952856  42.82646 1.724230  -4.838322      2.605114 
1 1 1 5  23 10 o 45.72591 1.250213  20.91760       1.142652  21.84688       1.648004  20.05724       1.585704  46.70294 1.764347  44.74888 1.771781  1.954060       2.500426 
1 1 1 5  23 11 o 121.7299 1.292855  148.4825       3.147284  148.9942       4.485152  147.9861       4.417482  121.9350 1.839157  121.5247 1.817524  0.4102631      2.585709 
1 1 1 5  23 12 o 63.06233 1.243400  39.87455       1.567745  41.00937       2.216652  38.73875       2.217602  63.96252 1.732774  62.16215 1.783724  1.800369       2.486800 
1 1 1 5  23 13 o 64.79016 1.309568  42.15458       1.696555  42.49797       2.379907  41.79976       2.419156  65.06172 1.828961  64.51859 1.874774  0.5431290      2.619137 
1 1 1 5  23 14 o 27.20591 3.288262  7.831464       1.571617  7.856370       1.863811  7.770180       2.923626  27.74890 3.358351  26.66292 5.654392  1.085985       6.576524 
1 1 1 5  23 15 o 47.52023 1.551296  22.74774       1.471314  21.56837       2.003557  24.12817       2.167616  46.19411 2.168629  48.84634 2.218811  -2.652233      3.102592 
1 1 1 5  23 16 o 56.30626 1.876535  32.01136       1.985888  33.90347       3.501071  31.11381       2.411333  57.29321 3.055398  55.31932 2.179467  1.973885       3.753070 
1 1 1 5  23 17 o 35.59605 5.189605  17.14133       3.082476  18.41873       3.530066  13.04042       6.324967  41.33367 4.270206  29.85843 9.460093  11.47524       10.37921 
1 1 1 5  23 18 o 20.36934 4.207700  5.340705       1.836820  4.167533       2.449134  6.848954       2.776951  17.89765 5.899946  22.84103 6.000801  -4.943386      8.415401 
1 1 1 5  23 19 o 18.87349 3.746686  4.899786       1.609999  2.750116       2.345322  6.815640       2.214104  14.60380 5.643177  23.14318 4.930029  -8.539390      7.493372 
1 1 1 5  24 0  o 185.3438 2.939636  345.2832       10.28744  342.4546       17.68291  346.7304       12.64822  184.6732 4.794781  186.0143 3.402340  0.000000       0.000000 
1 1 1 5  24 1  o 222.4422 2.337720  495.7859       10.39967  498.9890       14.79366  492.6564       14.62256  223.1512 3.314716  221.7331 3.297333  1.418121       4.675440 
1 1 1 5  24 2  o 105.8024 1.011223  111.9692       2.139567  113.1066       3.053147  110.8717       2.999183  106.3301 1.435693  105.2747 1.424456  1.055420       2.022447 
1 1 1 5  24 3  o 299.9146 2.945159  899.8494       17.40623  885.0775       22.66412  921.0925       27.17855  297.0177 3.815281  302.8115 4.487702  -5.793732      5.890317 
1 1 1 5  24 4  o 69.12532 0.8221658 47.83152       1.134932  47.17012       1.644620  48.43288       1.568179  68.66807 1.197515  69.58257 1.126848  -0.9145050     1.644332 
1 1 1 5  24 5  o 145.8342 1.740271  214.1134       5.017620  205.2206       7.610032  220.9526       6.673766  143.1222 2.658578  148.5462 2.246361  -5.423950      3.480542 
1 1 1 5  24 6  o 181.7116 1.811056  330.2365       6.493933  334.8018       10.06988  326.9862       8.496820  182.7548 2.755024  180.6684 2.351496  2.086456       3.622112 
1 1 1 5  24 7  o 59.02910 0.8485314 34.94501       0.9926139 34.24134       1.501022  35.49188       1.323258  58.49741 1.282982  59.56079 1.110847  -1.063385      1.697063 
1 1 1 5  24 8  o 96.91592 1.185591  94.10136       2.290180  93.31227       3.374124  94.77546       3.118560  96.53380 1.747638  97.29803 1.602581  -0.7642365     2.371182 
1 1 1 5  24 9  o 138.7465 1.304212  193.3086       3.602530  187.2986       5.308587  198.4391       4.904826  136.7300 1.941267  140.7630 1.742228  -4.033035      2.608424 
1 1 1 5  24 10 o 41.56773 1.376970  17.28984       1.143752  18.27736       1.653513  16.38388       1.583760  42.70450 1.935995  40.43096 1.958598  2.273537       2.753939 
1 1 1 5  24 11 f 73.21968 1.125916  53.65363       1.648060  55.46355       2.372518  51.96589       2.291036  74.41179 1.594181  72.02758 1.590388  2.384209       2.251832 
1 1 1 5  24 12 o 55.80081 1.365053  31.26972       1.513600  31.15837       2.270936  31.35872       2.030325  55.69894 2.038581  55.90268 1.815947  -0.2037354     2.730105 
1 1 1 5  24 13 o 45.44279 2.279225  20.27947       1.704964  19.78263       1.915983  22.16964       3.737107  44.33081 2.161005  46.55476 4.013667  -2.223949      4.558450 
1 1 1 5  24 14 o 35.62910 1.969803  12.88239       1.403220  12.82453       1.958587  12.94341       2.011372  35.55276 2.754479  35.70545 2.816617  -0.1526871     3.939605 
1 1 1 5  24 15 o 37.47005 2.369998  13.85665       1.653851  12.93443       1.975902  16.01454       3.022462  35.62943 2.772851  39.31067 3.844328  -3.681240      4.739995 
1 1 1 5  24 16 o 35.88776 3.116135  14.13176       2.182485  11.45185       3.202996  16.45438       2.981855  32.30882 4.956844  39.46671 3.777684  -7.157887      6.232271 
1 1 1 5  24 17 o 15.82431 6.349052  2.304601       3.060437  2.304601       3.060437  ?              ?         15.82431 6.349052  ?        ?         ?              ?        
1 1 1 5  24 18 o 16.92321 3.976754  3.373112       1.580395  2.162397       2.006574  5.351232       2.564842  13.87814 5.258064  19.96828 5.967501  -6.090144      7.953509 
1 1 1 5  24 19 o 25.31497 3.171061  7.805464       1.565691  6.908529       2.121816  8.877645       2.319856  23.41385 4.696651  27.21609 4.261920  -3.802233      6.342121 
1 1 1 5  25 0  o 106.1654 1.776383  110.3374       3.439568  106.6985       4.069034  119.4458       6.437682  103.2150 1.972753  109.1158 2.954723  0.000000       0.000000 
1 1 1 5  25 1  o 125.3216 1.517594  156.2979       3.695372  161.1080       6.025919  153.3986       4.678328  126.8423 2.375360  123.8010 1.889455  3.041245       3.035189 
1 1 1 5  25 2  o 112.8945 1.298159  128.5834       2.804898  131.1950       3.510893  123.9753       4.663583  114.5065 1.533054  111.2826 2.095379  3.223869       2.596318 
1 1 1 5  25 3  o 120.1059 1.220113  144.5237       2.906710  145.6575       3.878224  143.0705       4.390735  120.6499 1.607222  119.5620 1.836175  1.087936       2.440226 
1 1 1 5  25 4  o 118.9626 1.388440  141.9852       3.125798  140.6922       5.361606  142.6510       3.847256  118.5310 2.261690  119.3943 1.611156  -0.8633347     2.776881 
1 1 1 5  25 5  o 80.62415 0.9565219 64.97990       1.535540  64.41323       2.071874  65.67048       2.287223  80.23660 1.291103  81.01168 1.411662  -0.7750778     1.913044 
1 1 1 5  25 6  f 128.9430 1.334648  166.8138       3.408115  164.0792       5.173667  168.9101       4.529850  127.9950 2.021043  129.8911 1.743711  -1.896095      2.669296 
1 1 1 5  25 7  o 100.0399 1.147161  100.5917       2.250773  98.07797       3.525925  102.3204       2.924045  98.96972 1.781315  101.1101 1.445971  -2.140350      2.294323 
1 1 1 5  25 8  o 31.86771 1.109825  10.33140       0.6951849 8.385423       1.004185  12.12239       0.9633646 28.93528 1.735226  34.80014 1.384139  -5.864861      2.219651 
1 1 1 5  25 9  o 96.91946 1.325505  94.11430       2.568524  97.27029       3.646153  91.00534       3.618882  98.53479 1.850186  95.30413 1.898596  3.230659       2.651010 
1 1 1 5  25 10 o 98.30598 1.231873  97.12312       2.406662  93.91282       3.578212  99.77505       3.252171  96.80641 1.848127  99.80555 1.629254  -2.999138      2.463746 
1 1 1 5  25 11 o 89.34332 1.152674  79.90598       2.056564  81.48028       3.003915  78.51708       2.821490  90.16655 1.665759  88.52010 1.593700  1.646446       2.305349 
1 1 1 5  25 12 o 47.77895 2.200807  23.06032       1.698412  23.16257       3.743781  23.03382       1.905815  47.68017 3.925931  47.87772 1.990294  -0.1975479     4.401614 
1 1 1 5  25 13 o 42.45276 1.989583  19.02678       1.559126  20.43709       1.915946  16.26199       2.682610  45.01143 2.128289  39.89409 3.362165  5.117332       3.979167 
1 1 1 5  25 14 o 32.54348 2.098408  10.81020       1.361607  11.22496       1.878026  10.35057       1.976988  33.23034 2.825771  31.85662 3.102948  1.373726       4.196816 
1 1 1 5  25 15 o 41.62362 1.770899  17.70571       1.465896  17.92044       1.978613  17.44443       2.182536  41.95135 2.358224  41.29589 2.642559  0.6554565      3.541799 
1 1 1 5  25 16 o 12.82174 4.147603  -1.096062      2.300573  -0.7907835     3.805086  -1.271951      2.888261  13.88763 6.306787  11.75585 5.388402  2.131780       8.295205 
1 1 1 5  25 17 o 15.28195 6.170039  2.242053       2.916052  2.242053       2.916052  ?              ?         15.28195 6.170039  ?        ?         ?              ?        
1 1 1 5  25 18 o 16.89167 4.053716  3.712256       1.703385  2.000347       2.206333  6.238284       2.680092  13.20336 5.352023  20.57999 6.089852  -7.376627      8.107432 
1 1 1 5  26 0  o 6.785005 2.843425  0.5342928      0.6182730 0.5756493      0.7340351 0.4333066      1.147033  6.543597 3.700477  7.026413 4.318187  0.000000       0.000000 
1 1 1 5  26 1  o 118.3633 1.203191  139.7776       2.808662  137.7221       3.665421  142.7009       4.371244  117.3192 1.562157  119.4073 1.830392  -2.088158      2.406381 
1 1 1 5  26 2  o 101.7642 1.063303  103.5947       2.138382  103.7968       3.288949  103.4467       2.814449  101.8455 1.614676  101.6829 1.383934  0.1625443      2.126606 
1 1 1 5  26 3  o 263.0574 2.588554  694.1182       13.46769  690.3360       17.75039  699.2491       20.67469  262.2907 3.383724  263.8240 3.918273  -1.533356      5.177109 
1 1 1 5  26 4  o 182.9756 1.689413  335.3833       6.182093  332.1580       8.688064  338.6911       8.798583  182.0851 2.385716  183.8660 2.392661  -1.780975      3.378826 
1 1 1 5  26 5  o 152.9701 1.557471  234.2067       4.694822  235.6990       7.302548  233.1554       6.129421  153.3616 2.380827  152.5786 2.008611  0.7829895      3.114941 
1 1 1 5  26 6  o 124.0954 1.313771  152.7545       3.174264  160.4599       5.169305  148.0904       4.021827  126.5658 2.042141  121.6250 1.653372  4.940826       2.627542 
1 1 1 5  26 7  o 68.12012 0.9900032 45.92048       1.317184  48.84116       2.131781  44.11686       1.675226  69.84599 1.526058  66.39424 1.261575  3.451744       1.980006 
1 1 1 5  26 8  o 27.54914 1.568170  7.083517       0.8336625 5.499684       1.032069  10.05713       1.414153  23.42373 2.203042  31.67456 2.232317  -8.250828      3.136341 
1 1 1 5  26 9  o 119.2825 1.282818  141.6267       2.914738  145.5911       4.976136  139.5561       3.596238  120.5112 2.064595  118.0539 1.523134  2.457306       2.565637 
1 1 1 5  26 10 o 21.89885 1.922206  4.309485       0.7615005 6.063496       1.517169  3.718794       0.8804361 24.54679 3.090363  19.25092 2.286737  5.295862       3.844413 
1 1 1 5  26 11 o 56.19892 1.248788  31.67606       1.403553  31.33343       1.974943  32.02570       1.995059  55.89183 1.766754  56.50601 1.765351  -0.6141853     2.497576 
1 1 1 5  26 12 o 53.94371 1.373525  29.23884       1.481194  29.22187       2.126471  29.25483       2.064361  53.92462 1.971707  53.96281 1.912762  -0.3819275E-01 2.747051 
1 1 1 5  26 13 o 33.06079 2.022389  10.97491       1.320183  10.39332       1.716188  11.81793       2.066196  32.02927 2.679093  34.09232 3.030295  -2.063053      4.044778 
1 1 1 5  26 14 o 64.77156 1.408695  42.49526       1.800311  41.30034       2.761142  43.37893       2.374441  63.92548 2.159656  65.61765 1.809301  -1.692162      2.817389 
1 1 1 5  26 15 o 29.93133 3.324579  10.43782       1.671298  8.261928       3.087197  11.33989       1.987775  26.70991 5.934971  33.15276 2.997903  -6.442846      6.649158 
1 1 1 5  26 16 f 18.05855 4.763118  3.366500       2.332874  4.921152       3.521854  2.151058       3.114024  20.21071 7.060600  15.90639 6.395084  4.304317       9.526237 
1 1 1 5  26 17 o 11.21136 3.888647  -2.506616      2.094926  -2.091083      2.274107  -4.836127      5.384443  9.318133 4.442661  13.10458 6.383500  -3.786443      7.777294 
1 1 1 5  26 18 f 12.58972 3.733758  1.092565       1.600707  0.2296534E-01  2.103447  2.564242       2.467330  10.63449 4.768149  14.54495 5.747048  -3.910464      7.467516 
1 1 1 5  27 0  o 35.35818 1.209041  12.74841       0.8358245 11.64063       1.272524  13.58895       1.108456  33.95280 1.886177  36.76358 1.513095  0.000000       0.000000 
1 1 1 5  27 1  o 115.5195 1.261508  133.4978       2.913260  130.9587       4.046852  136.2290       4.197205  114.3810 1.769022  116.6579 1.798937  -2.276909      2.523017 
1 1 1 5  27 2  o 62.11081 0.7149033 38.58992       0.8880551 38.34343       1.254273  38.83769       1.257533  61.91189 1.012950  62.30972 1.009098  -0.3978310     1.429807 
1 1 1 5  27 3  o 90.02379 0.9473351 81.09196       1.675747  81.08813       2.175731  81.09756       2.627373  90.02635 1.208385  90.02122 1.459308  0.5126953E-02  1.894670 
1 1 1 5  27 4  o 93.28444 1.250721  86.67615       2.313456  83.87614       3.055684  90.43659       3.541186  91.53456 1.669142  95.03431 1.863109  -3.499748      2.501442 
1 1 1 5  27 5  o 64.20218 1.092870  40.73538       1.278188  42.52536       2.383256  40.01262       1.514415  65.16724 1.828569  63.23712 1.197410  1.930119       2.185739 
1 1 1 5  27 6  o 88.76421 1.010774  78.86105       1.789931  78.76202       2.445706  78.97527       2.626659  88.70727 1.378526  88.82114 1.478622  -0.1138763     2.021549 
1 1 1 5  27 7  o 179.2460 1.810136  319.9633       6.376157  310.1631       8.224364  334.7283       10.09490  175.8785 2.338082  182.6134 2.764008  -6.734985      3.620271 
1 1 1 5  27 8  o 171.3211 1.747718  293.5898       5.904500  288.7916       7.701355  300.4323       9.196676  169.6775 2.269409  172.9646 2.658544  -3.287048      3.495436 
1 1 1 5  27 9  o 16.25379 2.121633  2.695980       0.6541066 2.993093       1.037727  2.500115       0.8425620 16.97491 3.174327  15.53268 2.815841  1.442225       4.243267 
1 1 1 5  27 10 o 27.01175 1.766084  7.001335       0.8420041 8.042848       1.688201  6.656456       0.9714598 28.25979 2.986931  25.76370 1.885327  2.496086       3.532168 
1 1 1 5  27 11 o 59.06049 1.785119  33.02302       1.735138  38.99552       3.876623  31.52675       1.940352  62.07545 3.122509  56.04554 1.731049  6.029903       3.570237 
1 1 1 5  27 12 o 25.08776 3.579890  5.841157       1.413552  5.312601       1.556592  8.327043       3.375746  22.80206 3.413270  27.37346 6.293809  -4.571398      7.159779 
1 1 1 5  27 13 o 18.66055 3.234708  3.810273       1.211897  4.585998       1.662198  2.929967       1.770704  20.73194 4.155354  16.58915 4.958465  4.142786       6.469416 
1 1 1 5  27 14 o 9.537411 3.025767  -0.6895729     1.208449  -1.163281      1.721215  -0.2290712     1.697052  8.990039 4.136990  10.08478 4.416602  -1.094745      6.051533 
1 1 1 5  27 15 o 17.71973 4.601003  3.424716       2.113065  2.497172       3.719464  3.866744       2.567662  17.09534 6.941391  18.34413 6.041026  -1.248791      9.202005 
1 1 1 5  27 16 o 23.18709 4.245893  6.601507       2.001835  7.507023       2.762235  5.599821       2.905218  25.12304 5.636740  21.25115 6.351190  3.871895       8.491787 
1 1 1 5  27 17 o 23.00293 3.762004  6.702739       1.710237  7.946160       2.427465  5.477235       2.409912  25.55941 4.924397  20.44645 5.688673  5.112965       7.524007 
1 1 1 5  27 18 o 16.44561 4.012808  3.612489       1.573554  2.796802       1.993482  4.960845       2.563026  14.57720 5.289842  18.31403 6.035569  -3.736830      8.025616 
1 1 1 5  28 0  o 44.40746 0.9727553 19.80847       0.8601339 20.19236       1.183903  19.37931       1.251757  44.87051 1.321774  43.94442 1.427559  0.000000       0.000000 
1 1 1 5  28 1  o 129.3035 1.209098  167.2850       3.125595  164.3135       4.347264  170.4648       4.497057  128.1166 1.696605  130.4904 1.723137  -2.373871      2.418195 
1 1 1 5  28 2  o 165.6462 1.647321  275.0052       5.402048  275.2673       7.150693  274.6569       8.244920  165.7629 2.156904  165.5296 2.490468  0.2333527      3.294641 
1 1 1 5  28 3  o 172.9647 1.652750  297.5896       5.491637  291.9865       6.839199  307.7589       9.213751  170.7398 2.002813  175.1895 2.629653  -4.449707      3.305501 
1 1 1 5  28 4  o 101.9854 1.044892  104.0945       2.130302  104.4281       3.061517  103.7813       2.966150  102.1424 1.498651  101.8283 1.456447  0.3141708      2.089783 
1 1 1 5  28 5  o 31.54216 0.9533820 9.858455       0.5933731 10.54579       0.9302779 9.387009       0.7704497 32.45796 1.433051  30.62636 1.257821  1.831602       1.906764 
1 1 1 5  28 6  o 39.91012 0.9086066 15.75141       0.7181720 17.26105       1.112843  14.67395       0.9401537 41.52795 1.339872  38.29229 1.227602  3.235661       1.817213 
1 1 1 5  28 7  o 61.51496 1.183589  38.41474       1.399811  39.88919       1.771389  35.96288       2.284266  63.12263 1.403133  59.90729 1.906501  3.215343       2.367177 
1 1 1 5  28 8  o 102.9224 1.379154  106.3165       2.834856  111.6764       3.981999  100.8082       4.036746  105.5639 1.886061  100.2809 2.012719  5.283012       2.758308 
1 1 1 5  28 9  o 41.80220 1.067271  17.12294       0.8738444 19.33817       1.416065  15.76057       1.110504  43.93332 1.611608  39.67108 1.399639  4.262238       2.134542 
1 1 1 5  28 10 o 98.63120 1.087715  97.38709       2.139395  99.28866       3.161479  95.78068       2.905789  99.50989 1.588525  97.75251 1.486299  1.757378       2.175430 
1 1 1 5  28 11 o 61.11860 1.151651  37.25579       1.308709  38.09087       2.340688  36.87602       1.578486  61.57673 1.900627  60.66047 1.301083  0.9162598      2.303302 
1 1 1 5  28 12 o 40.39413 1.648140  16.46775       1.330345  16.27945       1.838941  16.67449       1.926924  40.15886 2.289584  40.62940 2.371342  -0.4705391     3.296279 
1 1 1 5  28 13 o 42.65900 1.556224  18.40190       1.327201  19.04688       1.880580  17.76189       1.873331  43.41115 2.166010  41.90685 2.235114  1.504307       3.112448 
1 1 1 5  28 14 o 23.42419 2.836727  5.879468       1.297074  6.197005       1.808975  5.543477       1.860802  24.31969 3.719156  22.52868 4.284385  1.791010       5.673453 
1 1 1 5  28 15 o 19.63442 4.743105  4.515669       2.273189  3.347868       3.169563  5.752561       3.261978  17.65515 6.629007  21.61369 6.785606  -3.958538      9.486210 
1 1 1 5  28 16 o 26.71129 4.169989  8.842156       2.169430  9.091311       3.084734  8.598327       3.051609  27.13243 5.851372  26.29014 5.942784  0.8422890      8.339978 
1 1 1 5  28 17 o 11.60739 3.627197  0.5537160      1.669230  -0.1894285     2.279192  1.413480       2.451512  10.57852 4.824510  12.63626 5.417594  -2.057739      7.254394 
1 1 1 5  29 0  o 101.4870 1.390268  103.1930       2.819456  104.0546       3.989533  102.3333       3.985096  101.9113 1.958970  101.0626 1.973276  0.000000       0.000000 
1 1 1 5  29 1  o 47.27774 0.7735060 22.17975       0.7283363 24.96924       1.086051  19.89981       0.9818586 49.95725 1.086980  44.59822 1.100782  5.359024       1.547012 
1 1 1 5  29 2  o 93.92714 0.9233952 88.23209       1.733903  90.05796       2.496715  86.53110       2.409813  94.86468 1.315935  92.98960 1.295743  1.875076       1.846790 
1 1 1 5  29 3  o 155.0379 2.246927  241.1619       5.205474  241.0088       5.706284  241.9210       12.70661  155.1259 1.839243  154.9498 4.100233  0.1760864      4.493854 
1 1 1 5  29 4  o 201.1358 2.017271  402.0931       7.935205  387.3609       10.12309  425.5723       12.77971  196.4827 2.576075  205.7889 3.105054  -9.306122      4.034542 
1 1 1 5  29 5  o 47.00440 1.070814  22.12648       1.006195  21.82902       1.439111  22.41096       1.407370  46.69429 1.540993  47.31451 1.487250  -0.6202164     2.141628 
1 1 1 5  29 6  o 14.98464 2.441598  2.334855       0.6886173 2.320832       0.8474224 2.362114       1.181529  14.94378 2.940111  15.02551 3.898890  -0.8172512E-01 4.883195 
1 1 1 5  29 7  o 54.22598 0.8792396 29.45748       0.9486672 29.16477       1.411331  29.69874       1.281310  53.97744 1.307335  54.47452 1.176063  -0.4970818     1.758479 
1 1 1 5  29 8  o 132.3087 1.301505  175.3116       3.440114  178.0859       5.001498  172.8207       4.739203  133.2957 1.876091  131.3217 1.804424  1.973999       2.603011 
1 1 1 5  29 9  o 71.53333 0.9703227 51.19020       1.380227  51.78495       2.071273  50.71517       1.851103  71.90105 1.440364  71.16559 1.300561  0.7354660      1.940645 
1 1 1 5  29 10 o 22.44016 1.446565  5.057685       0.6489617 5.172729       0.9341299 4.950360       0.9022415 22.68594 2.058831  22.19438 2.032590  0.4915562      2.893131 
1 1 1 5  29 11 o 39.56697 1.289383  15.48089       0.9796938 14.81868       1.213482  16.72049       1.660260  38.40393 1.579893  40.73001 2.038129  -2.326077      2.578765 
1 1 1 5  29 12 o 80.26758 1.139519  64.44269       1.760203  65.88689       2.932713  63.62949       2.200659  80.91405 1.812239  79.62112 1.381957  1.292931       2.279039 
1 1 1 5  29 13 o 78.56511 1.309215  62.22680       2.056394  63.11880       2.956749  61.39109       2.861928  79.10394 1.868901  78.02628 1.833952  1.077667       2.618429 
1 1 1 5  29 14 o 30.35352 3.170588  10.67533       1.509738  8.791690       3.083249  11.26939       1.731521  27.56388 5.778148  33.14317 2.612185  -5.579285      6.341175 
1 1 1 5  29 15 o 18.26701 4.432045  3.847863       1.982820  4.665193       2.747824  2.959929       2.864048  19.74146 6.233366  16.79256 6.302160  2.948891       8.864089 
1 1 1 5  29 16 o 21.56271 4.319232  6.140731       1.947343  6.125849       2.733973  6.156058       2.774390  21.56320 6.078601  21.56223 6.137887  0.9708405E-03  8.638463 
1 1 1 5  29 17 o 11.48558 3.569642  0.5770789E-01  1.619029  -1.328457      2.135972  1.929560       2.482127  9.358022 4.400567  13.61314 5.621778  -4.255122      7.139284 
1 1 1 5  30 0  o 18.01581 1.882824  3.440927       0.6433101 3.532774       0.8790634 3.335019       0.9439543 18.29663 2.472482  17.73499 2.840235  0.000000       0.000000 
1 1 1 5  30 1  o 46.20478 0.6838708 21.34457       0.6314131 21.03801       0.8723443 21.68190       0.9150947 45.85691 0.9511591 46.55266 0.9828597 -0.6957474     1.367742 
1 1 1 5  30 2  o 141.7014 1.321493  201.0193       3.743370  197.0753       5.197567  205.2699       5.395848  140.2604 1.852827  143.1425 1.884782  -2.882034      2.642986 
1 1 1 5  30 3  o 42.30566 0.9637932 17.73581       0.7897134 18.61840       1.303651  17.22420       0.9925520 43.12423 1.511507  41.48709 1.196218  1.637138       1.927586 
1 1 1 5  30 4  o 120.7702 1.288900  145.9679       3.061956  146.7671       4.790124  145.4157       3.981625  121.0321 1.978865  120.5084 1.652012  0.5237579      2.577799 
1 1 1 5  30 5  o 132.6307 1.282826  176.2342       3.402312  176.7632       4.857961  175.7249       4.766532  132.8240 1.828721  132.4374 1.799542  0.3866425      2.565652 
1 1 1 5  30 6  o 102.1788 1.141250  104.5431       2.319732  104.3645       3.121909  104.7632       3.466234  102.0893 1.529008  102.2682 1.694678  -0.1788712     2.282499 
1 1 1 5  30 7  o 105.9489 1.106773  112.4228       2.344655  109.0790       3.301271  115.8263       3.330611  104.3575 1.581712  107.5403 1.548541  -3.182762      2.213547 
1 1 1 5  30 8  o 59.50573 0.9269668 35.39941       1.095952  35.95590       1.652994  34.96291       1.463983  59.91800 1.379380  59.09345 1.238701  0.8245468      1.853934 
1 1 1 5  30 9  o 23.95955 1.477774  5.987440       0.6815376 4.655135       1.035585  7.005376       0.9051995 21.49911 2.408436  26.41998 1.713097  -4.920862      2.955548 
1 1 1 5  30 10 o 32.96983 1.233876  10.89382       0.7954421 11.03043       1.269309  10.80547       1.020737  33.12492 1.915942  32.81475 1.555303  0.3101768      2.467752 
1 1 1 5  30 11 o 56.10649 1.287902  31.53715       1.395126  32.17800       2.305239  31.16678       1.752506  56.51146 2.039621  55.70152 1.573123  0.8099403      2.575804 
1 1 1 5  30 12 o 39.26566 1.507211  15.39115       1.063460  16.00519       2.024231  15.15706       1.249840  39.71369 2.548530  38.81762 1.609888  0.8960724      3.014423 
1 1 1 5  30 13 o 10.18406 3.081564  -0.2697913     1.179447  -1.454987      1.638867  1.003558       1.698722  8.351737 3.912381  12.01639 4.762082  -3.664657      6.163128 
1 1 1 5  30 14 o 14.20756 3.871131  1.885069       1.471847  0.4664799E-01  3.238697  2.363588       1.652333  13.67100 6.038057  14.74411 4.846081  -1.073114      7.742262 
1 1 1 5  30 15 o 17.02578 4.514253  3.165826       2.506170  -6.742990      5.887961  5.358227       2.769582  13.39924 6.556427  20.65231 6.207026  -7.253066      9.028505 
1 1 1 5  30 16 o 15.39046 3.555674  2.440246       1.575158  -0.7551685     2.298373  5.270339       2.163004  10.38036 4.778364  20.40056 5.266736  -10.02020      7.111348 
1 1 1 5  30 17 o 28.19834 3.151842  9.679865       1.724406  8.395519       2.390323  11.07366       2.490092  25.74785 4.820184  30.64882 4.062296  -4.900969      6.303684 
1 1 1 5  31 0  o 64.72356 1.047303  41.98610       1.353817  42.33622       1.899331  41.62451       1.930216  64.99999 1.462671  64.44712 1.499323  0.000000       0.000000 
1 1 1 5  31 1  o 89.47875 0.8985375 80.11936       1.607910  80.90317       2.288750  79.35555       2.259391  89.91070 1.272791  89.04681 1.268654  0.8638916      1.797075 
1 1 1 5  31 2  o 72.31174 0.8584518 52.34971       1.224684  52.19229       1.892898  52.46306       1.606145  72.21387 1.310619  72.40959 1.109069  -0.1957169     1.716904 
1 1 1 5  31 3  o 66.87502 0.9231167 44.79985       1.231147  44.26309       1.804899  45.26691       1.683630  66.49763 1.357115  67.25240 1.251725  -0.7547684     1.846233 
1 1 1 5  31 4  o 65.36469 0.9562009 42.61800       1.229009  41.94912       1.592357  43.60354       1.932879  64.73880 1.229832  65.99058 1.464511  -1.251778      1.912402 
1 1 1 5  31 5  o 50.92043 0.9146864 25.96904       0.9309214 26.94301       1.313082  24.98479       1.319988  51.88197 1.265451  49.95887 1.321075  1.923100       1.829373 
1 1 1 5  31 6  o 63.73418 0.8661186 40.71025       1.102580  39.27568       1.581496  42.06697       1.537982  62.63844 1.262400  64.82992 1.186166  -2.191483      1.732237 
1 1 1 5  31 7  o 76.33910 0.9391771 58.20175       1.427069  59.90487       2.137879  56.83299       1.916569  77.33923 1.382144  75.33897 1.271964  2.000259       1.878354 
1 1 1 5  31 8  o 74.12254 1.005741  54.99724       1.471943  55.51395       2.275153  54.62528       1.930367  74.40828 1.528831  73.83679 1.307185  0.5714874      2.011481 
1 1 1 5  31 9  o 45.81875 1.135308  20.53319       0.9554595 22.38474       1.773086  19.77553       1.134225  47.21169 1.877804  44.42581 1.276538  2.785877       2.270616 
1 1 1 5  31 10 o 31.83196 1.158869  10.08944       0.7263930 10.70785       1.145491  9.673510       0.9394334 32.62844 1.755357  31.03548 1.513483  1.592960       2.317738 
1 1 1 5  31 11 o 65.76422 0.9896949 43.42890       1.298289  43.23581       1.904299  43.59660       1.774664  65.61814 1.451046  65.91029 1.346272  -0.2921524     1.979390 
1 1 1 5  31 12 o 47.12560 1.103343  22.34304       1.038228  20.67991       1.453873  24.07375       1.483115  45.32805 1.603724  48.92314 1.515761  -3.595093      2.206685 
1 1 1 5  31 13 o 18.54729 4.300316  3.584744       1.509216  4.184627       3.784608  3.471311       1.645733  19.47627 7.257328  17.61831 4.615416  1.857956       8.600632 
1 1 1 5  31 14 o 44.49664 2.552394  20.98320       2.260778  19.38305       3.261488  22.46315       3.136613  42.71823 3.817443  46.27504 3.389098  -3.556805      5.104788 
1 1 1 5  31 15 o 19.52633 3.931923  5.139183       1.868319  1.492569       3.124478  7.168751       2.330957  14.41789 6.146609  24.63476 4.905026  -10.21687      7.863847 
1 1 1 5  31 16 f 22.99285 3.522306  6.763239       1.572889  7.440369       2.288965  6.157462       2.165010  24.20742 4.898993  21.77827 5.062255  2.429144       7.044612 
1 1 1 5  32 0  o 6.787653 2.804152  0.2943219      0.6833346 -0.3886422     0.9254866 1.112916       1.013224  4.889459 3.313131  8.685847 4.525068  0.000000       0.000000 
1 1 1 5  32 1  f 84.59169 1.137202  71.14922       1.867270  73.79188       3.056983  69.57642       2.358354  85.82079 1.781027  83.36259 1.414516  2.458199       2.274404 
1 1 1 5  32 2  f 102.0887 1.077806  104.4330       2.178977  103.8752       3.318114  104.8559       2.889281  101.8388 1.629101  102.3385 1.411629  -0.4997482     2.155613 
1 1 1 5  32 3  o 115.1898 1.332595  132.5297       2.800591  131.9118       3.332411  134.0155       5.167608  114.7825 1.451620  115.5970 2.235182  -0.8145599     2.665190 
1 1 1 5  32 4  o 120.2980 1.284724  145.0738       3.070243  145.5237       4.114186  144.5084       4.612349  120.5232 1.706803  120.0728 1.920647  0.4503479      2.569447 
1 1 1 5  32 5  o 77.03560 1.026294  59.47359       1.538678  59.22195       2.477576  59.63160       1.963156  76.89053 1.611106  77.18066 1.271793  -0.2901306     2.052588 
1 1 1 5  32 6  o 43.39423 0.9324439 18.75468       0.8051721 19.83092       1.213079  17.90717       1.076489  44.49893 1.363043  42.28954 1.272761  2.209396       1.864888 
1 1 1 5  32 7  o 34.76756 1.052831  12.23575       0.7237197 11.13471       1.077761  13.13994       0.9766772 33.32164 1.617209  36.21349 1.348499  -2.891850      2.105663 
1 1 1 5  32 8  o 36.37664 1.027544  13.17596       0.7427921 14.02788       1.128533  12.52479       0.9866408 37.40355 1.508590  35.34972 1.395542  2.053825       2.055087 
1 1 1 5  32 9  o 25.27203 1.348633  6.391310       0.6697373 6.635720       1.058735  6.228261       0.8647431 25.65782 2.063181  24.88624 1.737392  0.7715797      2.697267 
1 1 1 5  32 10 o 38.31424 1.337582  14.93279       0.9025886 14.45668       1.743095  15.10722       1.055046  37.82938 2.303891  38.79910 1.359627  -0.9697227     2.675163 
1 1 1 5  32 11 o 31.94747 1.223816  10.13913       0.7664803 10.95063       1.230081  9.624060       0.9799896 32.96084 1.865973  30.93410 1.583996  2.026743       2.447631 
1 1 1 5  32 12 o 15.69509 2.285665  2.498982       0.7053111 3.669241       1.098838  1.679016       0.9197946 18.88177 2.909787  12.50841 3.525648  6.373357       4.571329 
1 1 1 5  32 13 o 31.54045 1.467955  10.40626       0.8895893 8.976466       1.412990  11.34513       1.144997  29.60535 2.386377  33.47554 1.710199  -3.870195      2.935911 
1 1 1 5  32 14 o 9.541639 3.145601  -1.196261      1.021877  0.5732675      2.567580  -1.529304      1.113898  12.80531 5.518553  6.277966 3.020729  6.527347       6.291203 
1 1 1 5  32 15 o 11.42041 3.463848  0.5913720      1.429310  1.168041       2.058467  0.5449924E-01  1.986170  12.25153 5.093125  10.58930 4.696067  1.662236       6.927696 
1 1 1 5  32 16 o 10.16418 3.205961  -0.1925415     1.363535  1.060203       1.997855  -1.284906      1.865592  11.66173 4.941173  8.666627 4.086263  2.995098       6.411921 
1 1 1 5  33 0  o 108.4910 1.836674  117.4087       3.733362  120.2756       6.566417  116.0392       4.538237  109.3959 3.006238  107.5862 2.110929  0.000000       0.000000 
1 1 1 5  33 1  o 41.75006 0.8229618 17.55862       0.6818554 16.32177       1.006927  18.60611       0.9266458 40.38076 1.246791  43.11937 1.074512  -2.738609      1.645924 
1 1 1 5  33 2  o 64.14224 0.8724456 41.19532       1.118631  41.65455       1.562216  40.71209       1.602519  64.51036 1.210826  63.77412 1.256402  0.7362366      1.744891 
1 1 1 5  33 3  o 138.3798 1.544161  192.8196       3.943224  194.0269       4.745988  190.1286       7.085884  139.1641 1.705177  137.5954 2.574898  1.568634       3.088321 
1 1 1 5  33 4  o 60.47236 0.9173733 36.94955       1.099258  33.01657       1.608306  40.39769       1.505911  57.41848 1.400513  63.52624 1.185267  -6.107758      1.834747 
1 1 1 5  33 5  o 198.0707 1.842885  394.2397       7.298335  386.6654       10.17319  402.2721       10.47629  196.1165 2.593661  200.0249 2.618745  -3.908401      3.685771 
1 1 1 5  33 6  o 44.31448 1.006180  19.63340       0.8888688 19.11160       1.202745  20.26138       1.319445  43.67048 1.377069  44.95848 1.467404  -1.287998      2.012360 
1 1 1 5  33 7  o 64.60136 0.9839938 41.43226       1.230867  43.39048       2.031978  40.29727       1.546983  65.77850 1.544561  63.42423 1.219552  2.354263       1.967988 
1 1 1 5  33 8  o 34.29296 1.206690  11.40242       0.7849420 13.11756       1.383635  10.58848       0.9531681 36.10547 1.916102  32.48046 1.467295  3.625015       2.413380 
1 1 1 5  33 9  o 90.88562 1.269082  83.15780       2.281527  82.62236       3.488302  83.55809       3.016096  90.58949 1.925335  91.18174 1.653893  -0.5922470     2.538163 
1 1 1 5  33 10 o 68.20217 1.064633  46.60895       1.446078  45.32635       1.946124  48.19015       2.160808  67.17017 1.448652  69.23417 1.560507  -2.063995      2.129266 
1 1 1 5  33 11 o 16.63652 2.338080  2.481133       0.7228351 4.355333       1.351319  1.729927       0.8555188 20.55419 3.287211  12.71886 3.325767  7.835336       4.676161 
1 1 1 5  33 12 o 14.61993 2.642279  2.380961       0.7359647 2.084956       1.355131  2.504792       0.8764914 13.90683 4.375100  15.33304 2.963959  -1.426211      5.284558 
1 1 1 5  33 13 o 38.81030 1.327628  15.46442       0.9916751 14.61094       1.616215  15.97974       1.255868  37.85732 2.134613  39.76327 1.579181  -1.905956      2.655256 
1 1 1 5  33 14 o 31.14478 1.634675  9.128145       0.9712696 13.82424       1.698446  6.846168       1.183966  36.55591 2.323080  25.73365 2.300423  10.82226       3.269350 
1 1 1 5  33 15 o 12.72629 3.297177  1.804599       0.9566630 2.162560       2.115337  1.712560       1.072623  13.41307 5.314531  12.03950 3.904005  1.373566       6.594353 
1 1 1 5  34 0  o 85.95744 1.265024  74.07294       2.172455  74.81052       3.061801  73.32513       3.082938  86.39075 1.773731  85.52415 1.804167  0.000000       0.000000 
1 1 1 5  34 1  o 42.14814 1.290319  18.41139       0.8684648 18.83471       0.9763753 16.80761       1.900457  43.37907 1.125399  40.91721 2.322319  2.461861       2.580637 
1 1 1 5  34 2  o 87.49533 1.089101  77.12627       1.820073  78.17722       2.268678  75.22826       3.048838  88.36106 1.283755  86.62959 1.759698  1.731468       2.178202 
1 1 1 5  34 3  o 190.7809 1.823164  366.5392       6.774159  368.7645       8.662500  363.0359       10.86880  191.6438 2.260052  189.9181 2.861445  1.725723       3.646327 
1 1 1 5  34 4  o 175.6557 1.648503  309.9444       5.790657  305.3759       8.111713  314.6918       8.269003  174.3379 2.326435  176.9736 2.336225  -2.635727      3.297006 
1 1 1 5  34 5  o 64.47746 0.9047104 41.68362       1.165398  40.99183       1.679668  42.32576       1.618287  63.95787 1.313105  64.99706 1.244893  -1.039185      1.809421 
1 1 1 5  34 6  o 25.71937 1.270725  6.701142       0.6447607 6.215782       0.9751759 7.078109       0.8594140 24.87506 1.960148  26.56367 1.617649  -1.688610      2.541450 
1 1 1 5  34 7  o 33.91748 1.031392  11.59334       0.6936548 11.13840       1.040052  11.95783       0.9309437 33.30691 1.561315  34.52805 1.348098  -1.221134      2.062783 
1 1 1 5  34 8  o 44.32191 0.9281869 19.77521       0.8149126 19.16721       1.230516  20.25016       1.087593  43.70269 1.407827  44.94115 1.210019  -1.238461      1.856374 
1 1 1 5  34 9  o 60.46841 0.9317880 36.69734       1.120721  36.64296       1.673946  36.74151       1.508769  60.41672 1.385333  60.52011 1.246502  -0.1033859     1.863576 
1 1 1 5  34 10 o 40.76780 1.376738  16.70939       1.012974  16.91854       1.902228  16.62661       1.196778  40.86595 2.327399  40.66965 1.471341  0.1963043      2.753476 
1 1 1 5  34 11 o 11.59263 2.529560  1.342942       0.6580549 1.909358       0.9938715 0.9007953      0.8781039 13.29216 3.635111  9.893090 3.518617  3.399072       5.059120 
1 1 1 5  34 12 o 35.17883 1.681246  12.81775       1.165441  13.75659       1.560022  11.63199       1.753205  36.73732 2.123211  33.62033 2.607359  3.116997       3.362491 
1 1 1 5  34 13 o 17.15227 2.540882  3.414106       0.8377469 2.331487       1.333053  4.120762       1.076995  14.39457 4.302225  19.90997 2.704662  -5.515395      5.081765 
1 1 1 5  34 14 f 32.18106 2.296999  10.80045       1.478397  10.80045       1.478397  ?              ?         32.18106 2.296999  ?        ?         ?              ?        
1 1 1 5  34 15 o 14.71574 3.784654  1.832794       1.036271  5.005116       2.952032  1.386937       1.106700  18.23214 6.454801  11.19934 3.953474  7.032800       7.569307 
1 1 1 5  35 0  o 108.5938 1.834712  118.5040       3.749713  118.5926       4.592191  118.3268       6.495405  108.7372 2.113381  108.4505 2.999715  0.000000       0.000000 
1 1 1 5  35 1  o 55.33675 0.8154114 30.67567       0.8953735 30.80943       1.195232  30.50461       1.351643  55.47836 1.077206  55.19513 1.224423  0.2832222      1.630823 
1 1 1 5  35 2  o 30.64863 1.064743  9.411968       0.6518217 10.07381       0.9315998 8.777220       0.9123323 31.70554 1.469144  29.59172 1.541533  2.113821       2.129485 
1 1 1 5  35 3  o 10.11037 2.222457  0.9497262      0.5186314 0.4981519      0.6977885 1.507078       0.7752179 8.229354 3.105742  11.99139 3.179877  -3.762038      4.444913 
1 1 1 5  35 4  o 139.1028 1.441442  194.5252       3.975331  194.1078       6.028264  194.8464       5.288105  138.9241 2.169626  139.2814 1.898352  -0.3573761     2.882884 
1 1 1 5  35 5  o 87.17963 1.147822  75.60444       1.992525  69.20583       2.671153  83.63106       2.991730  83.05891 1.607987  91.30036 1.638400  -8.241455      2.295643 
1 1 1 5  35 6  o 37.38959 1.027866  14.13210       0.7602136 13.26250       1.142586  14.82283       1.018321  36.33835 1.572150  38.44083 1.324530  -2.102474      2.055732 
1 1 1 5  35 7  o 45.10714 1.145706  20.34411       0.9256357 20.66395       1.762585  20.22231       1.087698  45.30410 1.945282  44.91019 1.210970  0.3939095      2.291412 
1 1 1 5  35 8  o 38.72852 1.030046  15.06645       0.7971841 14.92392       1.147918  15.19922       1.107922  38.54796 1.488948  38.90908 1.423732  -0.3611183     2.060092 
1 1 1 5  35 9  o 50.66899 1.033491  25.82842       1.046091  26.66528       1.460935  24.94789       1.498576  51.51950 1.417846  49.81847 1.504036  1.701031       2.066982 
1 1 1 5  35 10 o 28.30629 1.228621  8.028283       0.6921839 8.786975       1.043630  7.432419       0.9248841 29.48493 1.769767  27.12765 1.704689  2.357283       2.457242 
1 1 1 5  35 11 o 34.86704 1.240965  12.04334       0.8386930 13.37802       1.396309  11.29003       1.049006  36.30172 1.923199  33.43236 1.568849  2.869362       2.481931 
1 1 1 5  35 12 o 19.50553 1.945440  3.740455       0.7399471 4.948779       1.218095  3.033811       0.9315149 21.87220 2.784574  17.13886 2.717552  4.733339       3.890879 
1 1 1 5  35 13 o 31.05794 1.994768  0.000000       0.000000  ?              ?         9.897800       1.239068  ?        ?         31.05794 1.994768  ?              ?        
1 1 1 5  35 14 o 10.97011 3.324923  0.7527755      0.9161299 1.562203       2.649740  0.6428812      0.9763417 12.95616 5.595115  8.984055 3.593762  3.972103       6.649845 
1 1 1 5  36 0  o 65.89536 1.108389  43.56099       1.458570  44.82524       2.070192  42.31480       2.055348  66.84865 1.550270  64.94205 1.584541  0.000000       0.000000 
1 1 1 5  36 1  o 89.77143 1.114355  80.15288       1.877060  82.79203       3.307731  78.89930       2.279675  90.80676 1.821302  88.73610 1.284525  2.070663       2.228709 
1 1 1 5  36 2  o 109.6708 1.158748  120.8737       2.519398  119.0043       3.808036  122.3290       3.359840  108.8911 1.748552  110.4505 1.520971  -1.559341      2.317496 
1 1 1 5  36 3  o 69.64768 1.022995  48.58580       1.405563  48.36121       1.840053  48.90045       2.177920  69.46881 1.324373  69.82655 1.559522  -0.3577423     2.045989 
1 1 1 5  36 4  o 96.09975 1.058666  92.61731       2.033902  88.91875       2.847318  96.47076       2.906335  94.13837 1.512305  98.06113 1.481899  -3.922752      2.117331 
1 1 1 5  36 5  o 74.09649 1.065433  55.43014       1.524748  54.01512       2.488369  56.28083       1.929385  73.29194 1.697574  74.90104 1.287956  -1.609100      2.130865 
1 1 1 5  36 6  o 24.33762 3.176704  6.670767       0.7924629 5.725096       2.866284  6.749036       0.8246057 22.75593 6.151051  25.91930 1.590717  -3.163370      6.353409 
1 1 1 5  36 7  o 63.69600 0.9268039 40.52287       1.171687  42.16098       1.784632  39.28180       1.553368  64.81120 1.376793  62.58080 1.241090  2.230400       1.853608 
1 1 1 5  36 8  o 30.16378 1.095771  9.136396       0.6600835 9.361412       0.9644008 8.938077       0.9053894 30.50941 1.580497  29.81814 1.518186  0.6912727      2.191543 
1 1 1 5  36 9  o 48.28319 0.9583463 23.45601       0.9252187 23.19792       1.318350  23.70648       1.298784  48.01772 1.372774  48.54866 1.337610  -0.5309410     1.916693 
1 1 1 5  36 10 o 7.939966 2.311052  0.2482466      0.5905811 0.1924008      0.8813466 0.2937580      0.7956308 7.982841 3.326474  7.897090 3.209116  0.8575106E-01  4.622105 
1 1 1 5  36 11 o 18.82574 2.543028  3.803972       0.8942243 3.813477       1.110049  3.786401       1.509244  19.19105 2.892101  18.46043 4.183744  0.7306156      5.086056 
1 1 1 5  36 12 o 15.39430 2.578982  2.648990       0.7759756 2.606825       1.191594  2.680037       1.022501  15.19832 3.900835  15.59028 3.374623  -0.3919611     5.157964 
1 1 1 5  36 13 o 17.08844 2.364663  3.260088       0.7756113 3.078976       1.218513  3.383449       1.005645  16.34568 3.796667  17.83121 2.819901  -1.485529      4.729326 
1 1 1 5  36 14 o 19.92044 2.706018  5.353580       0.9890079 2.557490       1.650164  6.920975       1.235495  14.27046 4.842903  25.57043 2.415867  -11.29996      5.412035 
1 1 1 5  37 0  o 8.032180 3.028220  0.8206253      0.6730261 0.4025059      0.8744648 1.428191       1.054117  6.294407 3.820506  9.769953 4.699383  0.000000       0.000000 
1 1 1 5  37 1  f 28.17344 0.9913022 7.995940       0.5555319 8.382482       0.7590810 7.550133       0.8151990 28.91499 1.312608  27.43189 1.485860  1.483097       1.982604 
1 1 1 5  37 2  o 46.26500 0.7841293 21.40348       0.7233783 22.01247       1.071293  20.89311       0.9807197 46.86561 1.142942  45.66439 1.073834  1.201218       1.568259 
1 1 1 5  37 3  o 58.38708 0.8333135 34.20211       0.9645870 34.33967       1.283579  34.02363       1.462043  58.53249 1.096467  58.24168 1.255152  0.2908020      1.666627 
1 1 1 5  37 4  o 40.16166 1.087420  16.21787       0.8681710 16.38147       1.168692  16.01642       1.296842  40.39778 1.446481  39.92553 1.624076  0.4722443      2.174840 
1 1 1 5  37 5  o 49.58491 1.082603  25.36151       0.9993326 22.80772       1.722501  26.65720       1.226928  47.60887 1.809013  51.56096 1.189784  -3.952087      2.165205 
1 1 1 5  37 6  o 62.88441 0.9048399 39.60218       1.135780  40.80295       1.668526  38.56536       1.550439  63.76630 1.308314  62.00253 1.250303  1.763763       1.809680 
1 1 1 5  37 7  o 39.21038 0.9763725 15.39313       0.7596601 15.81882       1.155599  15.06918       1.008088  39.67670 1.456269  38.74407 1.300959  0.9326286      1.952745 
1 1 1 5  37 8  o 82.31566 1.051710  68.18951       1.730961  69.97600       2.483007  66.50048       2.414334  83.36322 1.489270  81.26809 1.485413  2.095131       2.103420 
1 1 1 5  37 9  o 40.15546 0.9941235 16.23375       0.7971649 16.39595       1.162486  16.08978       1.095239  40.33734 1.440956  39.97359 1.369954  0.3637505      1.988247 
1 1 1 5  37 10 o 27.21978 1.712872  7.597503       0.9199154 7.610657       1.207615  7.579318       1.419936  27.30335 2.211478  27.13621 2.616312  0.1671371      3.425744 
1 1 1 5  37 11 o 12.54582 2.418689  1.795883       0.6885846 0.6398615      1.083098  2.580094       0.8920745 9.610302 3.804411  15.48133 2.987755  -5.871032      4.837378 
1 1 1 5  37 12 o 24.31050 1.759083  6.106324       0.8355963 6.530491       1.349655  5.842681       1.064051  24.88665 2.711604  23.73435 2.241584  1.152302       3.518166 
1 1 1 5  37 13 o 20.97693 1.901379  4.698378       0.7930614 5.025218       1.201036  4.445698       1.056022  21.56642 2.784505  20.38743 2.589885  1.178993       3.802759 
1 1 1 5  38 0  o 125.3979 1.699703  158.1030       4.256183  154.8981       5.886162  161.6149       6.161581  124.0754 2.373948  126.7204 2.433173  0.000000       0.000000 
1 1 1 5  38 1  o 76.31580 0.8351956 58.22237       1.272653  61.23229       1.866868  55.60921       1.739481  78.15109 1.194397  74.48051 1.167743  3.670586       1.670391 
1 1 1 5  38 2  o 32.33278 0.8542144 10.47459       0.5521791 10.21378       0.7683234 10.75321       0.7941134 31.91711 1.203623  32.74846 1.212444  -0.8313522     1.708429 
1 1 1 5  38 3  o 18.49477 2.579513  4.042503       0.6802088 4.270962       0.7429634 2.858948       1.691057  20.60242 1.803097  16.38713 4.833673  4.215294       5.159026 
1 1 1 5  38 4  o 44.50756 1.069705  20.08428       0.9073334 19.26687       1.519987  20.53680       1.130930  43.76612 1.736488  45.24900 1.249674  -1.482876      2.139410 
1 1 1 5  38 5  o 81.33369 0.9947931 66.45595       1.617725  65.84694       2.309740  67.04236       2.266490  80.96286 1.426419  81.70452 1.387004  -0.7416611     1.989586 
1 1 1 5  38 6  o 27.33647 1.246392  7.528004       0.6807939 7.108130       0.9572623 7.957716       0.9684105 26.56065 1.802031  28.11230 1.722397  -1.551649      2.492783 
1 1 1 5  38 7  o 55.93201 0.9308882 31.28425       1.035323  33.01387       1.565819  29.94069       1.380048  57.28597 1.366669  54.57804 1.264289  2.707932       1.861776 
1 1 1 5  38 8  o 92.14683 1.066247  85.65160       1.964135  83.96227       2.801382  87.28502       2.754621  91.23891 1.535190  93.05475 1.480108  -1.815842      2.132493 
1 1 1 5  38 9  o 38.53408 1.259795  14.89897       0.9181623 14.59277       1.123210  15.51566       1.594013  38.02389 1.476980  39.04428 2.041289  -1.020390      2.519589 
1 1 1 5  38 10 o 37.99308 1.158031  14.51789       0.8479449 14.97558       1.410044  14.25861       1.061287  38.39905 1.836040  37.58712 1.411770  0.8119354      2.316061 
1 1 1 5  38 11 f 48.05042 1.132492  23.49384       1.063956  23.35867       1.689074  23.58275       1.369891  47.85180 1.764902  48.24905 1.419605  -0.3972435     2.264985 
1 1 1 5  38 12 o 25.82897 2.067730  0.000000       0.000000  ?              ?         6.932070       1.068147  ?        ?         25.82897 2.067730  ?              ?        
1 1 1 5  38 13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 5  39 0  o 30.01020 1.259184  9.121674       0.7499472 8.822356       1.044984  9.439555       1.076907  29.49670 1.784902  30.52370 1.776598  0.000000       0.000000 
1 1 1 5  39 1  o 57.39086 0.7576214 33.00240       0.8694891 33.71572       1.240867  32.31431       1.218719  58.00016 1.069710  56.78156 1.073164  1.218605       1.515243 
1 1 1 5  39 2  o 68.48024 0.8081864 46.93299       1.105273  45.48809       1.514439  48.57975       1.616756  67.35757 1.124179  69.60291 1.161414  -2.245338      1.616373 
1 1 1 5  39 3  o 113.8807 1.187565  130.4999       2.704572  131.0789       3.854299  129.9382       3.796050  114.1256 1.688621  113.6358 1.670271  0.4898529      2.375130 
1 1 1 5  39 4  o 40.53749 1.116747  16.46025       0.9013736 15.86617       1.210067  17.20080       1.351019  39.72714 1.522973  41.34784 1.633723  -1.620701      2.233494 
1 1 1 5  39 5  f 27.69333 1.660080  8.146487       0.8317283 8.743762       1.006747  6.862400       1.476151  29.45940 1.708702  25.92725 2.846718  3.532148       3.320161 
1 1 1 5  39 6  o 19.33789 1.849650  3.786682       0.6508981 3.924760       1.210136  3.730474       0.7720968 19.49336 3.103968  19.18242 2.012512  0.3109436      3.699300 
1 1 1 5  39 7  o 55.17636 1.126767  30.94487       1.211407  31.73076       1.558889  29.74679       1.924758  56.12901 1.388666  54.22371 1.774830  1.905296       2.253534 
1 1 1 5  39 8  o 47.78128 1.149209  23.21886       1.062259  23.62599       1.348592  22.55334       1.724209  48.40685 1.392976  47.15572 1.828208  1.251129       2.298418 
1 1 1 5  39 9  o 27.93304 1.423138  7.722037       0.7525936 8.630298       1.323683  7.288184       0.9148499 29.04287 2.278843  26.82320 1.705333  2.219675       2.846276 
1 1 1 5  39 10 o 28.09697 1.391031  7.922341       0.7630942 8.810515       1.245156  7.388105       0.9656985 29.27803 2.126434  26.91590 1.793918  2.362135       2.782062 
1 1 1 5  39 11 o 25.70041 1.635629  6.670487       0.8194240 7.881516       1.353717  5.970155       1.029444  27.40812 2.469555  23.99270 2.145328  3.415424       3.271259 
1 1 1 5  39 12 o 39.82096 2.932394  17.17921       1.243068  19.71154       4.396297  16.95916       1.295952  38.94288 5.644546  40.69904 1.592116  -1.756165      5.864787 
1 1 1 5  40 0  o 97.81826 1.398565  96.20879       2.733291  98.16106       3.896271  94.31708       3.835362  98.79750 1.973603  96.83902 1.982128  0.000000       0.000000 
1 1 1 5  40 1  o 51.38575 0.7627570 26.48742       0.7819253 26.64634       1.070316  26.30552       1.145085  51.55621 1.038009  51.21530 1.117913  0.3409081      1.525514 
1 1 1 5  40 2  o 80.87149 0.9553850 65.31834       1.518961  67.64365       2.396551  63.75702       1.963781  82.03836 1.460628  79.70461 1.231912  2.333748       1.910770 
1 1 1 5  40 3  o 7.692821 2.123540  0.3315668      0.4941075 0.6523517      0.6521881 -0.1006301     0.7570189 8.544556 3.033056  6.841086 2.972923  1.703470       4.247081 
1 1 1 5  40 4  o 48.61525 0.9607516 23.78715       0.9332074 24.05225       1.295353  23.50110       1.345589  48.90421 1.324378  48.32629 1.392192  0.5779114      1.921503 
1 1 1 5  40 5  o 23.19300 1.695804  5.349345       0.7233447 5.840220       1.337278  5.146323       0.8600173 23.84267 2.804378  22.54332 1.907477  1.299351       3.391608 
1 1 1 5  40 6  o 44.25774 0.9658025 19.71663       0.8526552 19.91359       1.254634  19.54759       1.162323  44.45219 1.411218  44.06329 1.318924  0.3888931      1.931605 
1 1 1 5  40 7  o 40.92274 0.9502027 16.85283       0.7769191 15.83794       1.078658  17.94694       1.119964  39.64027 1.360559  42.20521 1.326808  -2.564941      1.900405 
1 1 1 5  40 8  o 49.48382 1.191848  24.68917       1.168834  25.57467       1.790151  24.03115       1.543173  50.21732 1.782404  48.75033 1.582731  1.466988       2.383695 
1 1 1 5  40 9  o 30.96666 1.317849  9.413245       0.7813035 11.09035       1.353390  8.574939       0.9568508 32.88623 2.057684  29.04708 1.647069  3.839157       2.635697 
1 1 1 5  40 10 o 41.69740 1.218931  17.85442       0.9961100 17.55178       1.564983  18.06053       1.291506  41.29732 1.894776  42.09749 1.533947  -0.8001709     2.437862 
1 1 1 5  40 11 o 21.70023 1.808359  5.040936       0.7793066 4.733658       1.146979  5.304427       1.062118  20.98876 2.732365  22.41170 2.369562  -1.422941      3.616717 
1 1 1 5  40 12 o 29.75996 2.529187  9.481079       1.505371  9.481079       1.505371  ?              ?         29.75996 2.529187  ?        ?         ?              ?        
1 1 1 5  41 0  o 17.05678 2.441913  3.326182       0.7054936 3.616814       0.9047957 2.875453       1.126771  18.81688 2.384947  15.29668 4.261900  0.000000       0.000000 
1 1 1 5  41 1  o 45.69987 0.9376297 20.95622       0.8550559 20.27197       1.163633  21.75931       1.260648  44.89710 1.295889  46.50263 1.355459  -1.605534      1.875259 
1 1 1 5  41 2  o 74.57153 0.8486106 55.87325       1.265482  55.12430       1.772394  56.65211       1.807445  74.06297 1.196545  75.08010 1.203678  -1.017136      1.697221 
1 1 1 5  41 3  o 62.93476 0.9051352 40.19504       1.110175  41.55396       1.432311  38.15010       1.757034  64.32291 1.113376  61.54661 1.427401  2.776302       1.810270 
1 1 1 5  41 4  f 41.08783 1.124256  17.19052       0.8838785 16.52240       1.467717  17.57070       1.107152  40.39662 1.816634  41.77905 1.325009  -1.382427      2.248512 
1 1 1 5  41 5  o 25.13564 1.321389  6.425001       0.6624065 6.139461       0.9593626 6.685157       0.9157286 24.58444 1.951158  25.68683 1.782486  -1.102394      2.642778 
1 1 1 5  41 6  o 47.06116 0.9137036 21.91527       0.8501907 24.89008       1.330555  19.86262       1.105252  49.70086 1.338564  44.42146 1.244052  5.279392       1.827407 
1 1 1 5  41 7  o 42.57399 0.9944358 18.27684       0.8417819 18.42030       1.262604  18.16205       1.129418  42.70405 1.478319  42.44394 1.330482  0.2601166      1.988872 
1 1 1 5  41 8  o 24.02421 1.639153  5.941060       0.7532498 6.019601       1.266484  5.898070       0.9369876 24.03670 2.634480  24.01172 1.951105  0.2498245E-01  3.278307 
1 1 1 5  41 9  o 23.68356 1.767700  5.730509       0.8219042 6.737379       1.325783  5.101991       1.047478  25.27046 2.623188  22.09666 2.370219  3.173796       3.535400 
1 1 1 5  41 10 o 28.29838 1.498219  8.225883       0.8362511 9.457377       1.323065  7.406613       1.079141  29.96943 2.207358  26.62732 2.026380  3.342115       2.996438 
1 1 1 5  41 11 f 18.99759 7.652384  6.952261       4.470833  6.952261       4.470833  ?              ?         18.99759 7.652384  ?        ?         ?              ?        
1 1 1 5  42 0  o 45.40044 1.448661  21.09330       1.228350  20.34091       2.122806  21.47204       1.506106  44.66816 2.390637  46.13272 1.636867  0.000000       0.000000 
1 1 1 5  42 1  o 10.25150 2.220551  1.081066       0.5381222 1.591705       0.7216173 0.4413754      0.8076723 12.16999 2.983685  8.333006 3.289531  3.836981       4.441102 
1 1 1 5  42 2  o 44.82555 0.9850909 20.02894       0.8617996 19.28067       1.095167  21.24582       1.396609  43.77180 1.250996  45.87931 1.522046  -2.107502      1.970182 
1 1 1 5  42 3  o 14.53114 2.254332  2.290447       0.6358563 2.149323       0.9415194 2.408789       0.8621826 14.05699 3.384507  15.00529 2.978785  -0.9483051     4.508664 
1 1 1 5  42 4  o 47.85620 0.9128565 23.06526       0.8734899 22.37390       1.230670  23.76712       1.239985  47.12967 1.305621  48.58273 1.276159  -1.453060      1.825713 
1 1 1 5  42 5  o 55.29506 0.9286902 30.81479       1.026108  30.45427       1.477964  31.15028       1.425717  54.97303 1.344262  55.61709 1.281726  -0.6440544     1.857380 
1 1 1 5  42 6  o 7.356895 2.176649  0.2759855E-02  0.5678216 0.5381173      0.8050852 -0.5271417     0.8009723 8.538114 3.304855  6.175677 2.833573  2.362436       4.353298 
1 1 1 5  42 7  f 33.46668 1.301290  11.63602       0.8275162 10.75096       1.377249  12.13607       1.035218  32.33624 2.129575  34.59713 1.496105  -2.260887      2.602580 
1 1 1 5  42 8  o 16.56842 2.397420  2.887968       0.7229120 3.693390       1.312012  2.536846       0.8662727 17.95040 3.773958  15.18643 2.957655  2.763965       4.794839 
1 1 1 5  42 9  o 31.74808 1.350979  10.48803       0.8219277 10.45015       1.369528  10.50936       1.027558  31.52537 2.172105  31.97080 1.607026  -0.4454308     2.701957 
1 1 1 5  42 10 o 28.28424 4.226177  9.513892       2.390684  9.513892       2.390684  ?              ?         28.28424 4.226177  ?        ?         ?              ?        
1 1 1 5  43 0  o 28.06664 1.543870  8.099385       0.8560644 8.212236       1.203265  7.983717       1.218188  28.27902 2.152169  27.85425 2.214115  0.000000       0.000000 
1 1 1 5  43 1  o 68.84695 1.007241  47.14524       1.301374  49.72129       2.302396  45.93587       1.577545  70.11311 1.641915  67.58080 1.167155  2.532303       2.014482 
1 1 1 5  43 2  o 42.24817 0.8373935 17.95765       0.7073713 17.44987       0.9993104 18.46760       1.001441  41.64620 1.199762  42.85014 1.168539  -1.203941      1.674787 
1 1 1 5  43 3  o 42.24882 1.004454  17.97486       0.8479841 18.85781       1.230125  17.17537       1.170552  43.23514 1.422599  41.26249 1.418422  1.972645       2.008908 
1 1 1 5  43 4  o 54.24467 0.9497560 29.69586       1.026699  29.53912       1.515103  29.82895       1.396127  54.09162 1.400497  54.39773 1.283259  -0.3061066     1.899512 
1 1 1 5  43 5  o 72.26621 1.110938  53.20383       1.598041  56.45068       2.202993  49.59792       2.321613  74.66380 1.475275  69.86862 1.661413  4.795181       2.221875 
1 1 1 5  43 6  o 35.15584 1.182576  12.48277       0.7991138 12.96783       1.338747  12.21428       0.9960199 35.59778 1.880380  34.71390 1.434613  0.8838844      2.365152 
1 1 1 5  43 7  o 8.704028 2.520856  0.4377352      0.7037367 0.8739092E-01  1.115456  0.6693870      0.9070323 8.374439 3.623534  9.033617 3.505548  -0.6591778     5.041713 
1 1 1 5  43 8  o 30.30483 1.382942  9.270881       0.8167081 10.88625       1.349607  8.337544       1.025867  32.23484 2.093398  28.37483 1.807706  3.860010       2.765884 
1 1 1 5  43 9  o 26.71950 4.996809  9.111041       2.571263  9.111041       2.571263  ?              ?         26.71950 4.996809  ?        ?         ?              ?        
1 1 1 5  44 0  o 39.02058 1.364836  15.51998       0.9905525 15.59110       1.206743  15.37308       1.734323  39.27600 1.541391  38.76517 2.252825  0.000000       0.000000 
1 1 1 5  44 1  o 52.37983 0.9363477 27.67799       0.9805520 28.10930       1.409819  27.27385       1.364701  52.77071 1.335797  51.98896 1.312492  0.7817535      1.872695 
1 1 1 5  44 2  o 27.97119 1.349122  7.911271       0.6829706 8.153255       1.280157  7.814993       0.8074878 28.15038 2.273783  27.79200 1.452734  0.3583775      2.698245 
1 1 1 5  44 3  o 51.97927 0.9241148 27.28991       0.9603893 27.08916       1.339302  27.50240       1.377912  51.78809 1.293060  52.17046 1.320587  -0.3823700     1.848230 
1 1 1 5  44 4  o 37.69330 1.044939  14.45492       0.7850998 13.53789       1.131795  15.30546       1.089982  36.51099 1.549938  38.87561 1.401884  -2.364620      2.089877 
1 1 1 5  44 5  o 48.86893 1.142523  24.41996       1.082965  24.14394       1.753357  24.59020       1.377027  48.52323 1.806719  49.21463 1.399002  -0.6914024     2.285047 
1 1 1 5  44 6  o 52.28152 1.618360  27.04150       1.216428  30.75643       3.178129  26.40387       1.316691  53.53050 2.968522  51.03253 1.290051  2.497967       3.236720 
1 1 1 5  44 7  o 49.59026 1.783235  29.11443       1.458583  20.18114       2.757321  32.58548       1.718749  42.74928 3.224992  56.43124 1.522870  -13.68196      3.566469 
1 1 1 5  44 8  o 20.98769 2.198694  4.740879       0.9116299 4.007954       1.187869  5.791136       1.421958  19.05755 3.116532  22.91782 3.102297  -3.860273      4.397388 
1 1 1 5  45 0  o 64.36188 1.373908  41.96978       1.704946  42.44100       2.803846  41.69333       2.147611  64.52265 2.178202  64.20111 1.675091  0.000000       0.000000 
1 1 1 5  45 1  o 38.07063 0.9384755 14.72720       0.7062656 15.07099       0.9369646 14.27485       1.074779  38.62497 1.212900  37.51628 1.432417  1.108692       1.876951 
1 1 1 5  45 2  o 70.11803 0.8659031 49.69635       1.213100  50.11198       1.758337  49.31882       1.675802  70.38201 1.249138  69.85406 1.199503  0.5279541      1.731806 
1 1 1 5  45 3  o 53.81261 0.9831780 29.42038       1.057837  28.80661       1.502375  30.02386       1.489721  53.24354 1.410852  54.38168 1.369691  -1.138142      1.966356 
1 1 1 5  45 4  o 62.91574 1.116741  40.39914       1.350960  40.35610       2.239487  40.42376       1.693876  62.71459 1.785459  63.11689 1.341856  -0.4022980     2.233482 
1 1 1 5  45 5  f 26.20708 1.693308  6.864931       0.8193521 8.470560       1.536685  6.227133       0.9685097 27.97729 2.746308  24.43687 1.981657  3.540413       3.386617 
1 1 1 5  45 6  o 28.58766 1.500417  8.579972       0.8140988 8.303408       1.373028  8.729913       1.010977  28.03757 2.448550  29.13775 1.734823  -1.100183      3.000834 
1 1 1 5  45 7  o 22.08047 1.715125  5.156774       0.7474217 5.374669       1.162967  5.003440       0.9755802 22.37764 2.598503  21.78330 2.239285  0.5943356      3.430250 
1 1 1 5  46 0  o 31.50888 1.424447  10.27032       0.8804001 10.54963       1.173648  9.910899       1.331360  32.08245 1.841792  30.93532 2.173476  0.000000       0.000000 
1 1 1 5  46 1  o 72.00098 0.9356201 52.65183       1.334661  52.38050       1.768926  53.01043       2.033625  71.86441 1.230738  72.13754 1.409547  -0.2731323     1.871240 
1 1 1 5  46 2  o 30.33041 1.242450  9.614861       0.7115441 9.875937       0.8807842 9.124366       1.207267  31.09830 1.416129  29.56252 2.041888  1.535784       2.484900 
1 1 1 5  46 3  o 23.36111 1.981777  5.879784       0.9191402 6.887403       1.342802  4.991485       1.260792  25.33033 2.650582  21.39189 2.946892  3.938438       3.963553 
1 1 1 5  46 4  o 26.19469 1.659105  7.289881       0.8457162 6.840376       1.333627  7.592236       1.093770  25.34731 2.630707  27.04208 2.022348  -1.694775      3.318209 
1 1 1 5  46 5  o 23.49691 1.879447  6.281943       0.8143771 4.724367       1.324008  7.229834       1.032869  20.63737 3.207794  26.35646 1.959423  -5.719099      3.758893 
1 1 1 5  47 0  o 53.70115 1.184614  29.36446       1.267317  31.05406       1.781913  27.63506       1.802782  55.30273 1.614087  52.09956 1.734348  0.000000       0.000000 
1 1 1 5  47 1  o 26.89359 1.126858  7.408947       0.6053940 6.924199       0.8421911 7.927233       0.8708404 25.97266 1.621303  27.81453 1.565442  -1.841867      2.253715 
1 1 1 5  47 2  o 9.212811 2.498800  0.7802442      0.6452891 0.6697552      0.9643623 0.8698233      0.8683274 9.043187 3.586694  9.382433 3.480177  -0.3392458     4.997601 
1 1 1 5  47 3  o 29.75840 1.668559  9.560558       0.9661244 7.281403       1.384505  11.72369       1.348807  26.00423 2.662077  33.51257 2.012389  -7.508337      3.337119 
1 1 1 6  0  0  o 560.5944 10.14005  3144.538       113.2014  3013.732       153.2818  3301.477       167.8963  547.8453 14.00982  573.3435 14.66311  0.000000       0.000000 
1 1 1 6  0  1  o 826.8697 10.58899  6877.270       174.9691  6931.955       249.5319  6824.377       245.4071  830.0841 15.04155  823.6553 14.90835  0.000000       0.000000 
1 1 1 6  0  2  o 147.6869 1.906009  218.0936       5.619752  224.1417       8.175554  212.6761       7.737579  149.6249 2.734055  145.7488 2.656393  0.000000       0.000000 
1 1 1 6  0  3  o 47.86209 0.9431081 22.69101       0.8670160 22.00324       1.079365  23.94189       1.455648  46.86397 1.153143  48.86020 1.492673  0.000000       0.000000 
1 1 1 6  0  4  o 147.7081 1.921564  218.4765       5.672050  217.2578       7.974704  219.7243       8.069108  147.2914 2.709164  148.1247 2.725816  0.000000       0.000000 
1 1 1 6  0  5  o 137.0674 2.240356  185.0106       5.630127  180.2823       6.697120  196.4056       10.39663  134.1810 2.497486  139.9537 3.720128  0.000000       0.000000 
1 1 1 6  0  6  o 406.4712 5.200224  1656.485       42.23994  1642.285       59.24517  1671.166       60.23982  404.7024 7.324956  408.2400 7.383384  0.000000       0.000000 
1 1 1 6  0  7  o 558.8160 8.716604  3174.241       93.36636  3265.598       117.5777  3018.308       153.6111  570.3126 10.31571  547.3196 14.05357  0.000000       0.000000 
1 1 1 6  0  8  o 11.58140 4.275173  1.738289       1.268858  1.119818       1.590980  2.819182       2.103278  9.344264 5.388066  13.81853 6.639062  0.000000       0.000000 
1 1 1 6  0  9  o 285.7605 4.530614  819.4625       24.36437  820.1926       29.83024  817.9996       42.22836  286.0994 5.217139  285.4217 7.408598  0.000000       0.000000 
1 1 1 6  0  10 o 144.9099 2.779578  210.1410       8.022766  203.8172       10.90430  217.6041       11.84591  142.5452 3.830981  147.2746 4.028374  0.000000       0.000000 
1 1 1 6  0  11 o 84.51755 1.891941  71.29134       2.940494  70.66388       3.523128  72.73199       5.338421  83.96565 2.100875  85.06944 3.147076  0.000000       0.000000 
1 1 1 6  0  12 o 171.9218 2.892570  295.5990       9.316527  299.9302       16.35089  293.5168       11.33684  172.7387 4.740736  171.1049 3.315610  0.000000       0.000000 
1 1 1 6  0  13 o 58.14922 2.675863  36.44204       2.465459  38.04871       2.796253  30.83109       5.225547  61.52638 2.279221  54.77207 4.842119  0.000000       0.000000 
1 1 1 6  0  14 o 22.40961 5.136920  6.401587       1.911835  6.395844       2.255281  6.416256       3.604155  23.51734 5.524097  21.30189 8.662340  0.000000       0.000000 
1 1 1 6  0  15 o 14.67086 5.521679  3.006259       2.021444  2.711300       2.409052  3.708103       3.716084  13.48396 6.989388  15.85776 8.550100  0.000000       0.000000 
1 1 1 6  0  16 o 100.8808 2.421180  102.5186       4.349311  102.4258       5.109430  102.7628       8.287726  100.9814 2.533422  100.7801 4.126770  0.000000       0.000000 
1 1 1 6  0  17 o 51.74722 3.277094  27.37052       2.886975  26.92590       3.328891  28.71959       5.798581  51.38695 3.266165  52.10748 5.682389  0.000000       0.000000 
1 1 1 6  0  18 o 108.2799 2.112961  118.0417       4.439984  116.3952       5.633967  120.7402       7.212680  107.4220 2.625835  109.1378 3.311104  0.000000       0.000000 
1 1 1 6  0  19 o 12.63861 5.224903  2.045241       2.462733  3.717038       2.886652  -2.426043      4.720833  15.08686 7.688268  10.19035 7.077357  0.000000       0.000000 
1 1 1 6  0  20 o 10.08797 4.791629  -0.7645530     2.683559  0.8537064      3.739718  -2.482400      3.853072  11.27157 7.291474  8.904366 6.218781  0.000000       0.000000 
1 1 1 6  0  21 o 12.02464 5.349957  2.089102       2.539870  3.261319       4.149214  1.386653       3.211955  13.32521 8.201170  10.72407 6.872333  0.000000       0.000000 
1 1 1 6  1  0  o 329.5350 5.183360  1079.202       31.80598  1062.660       38.40424  1115.325       56.75092  325.6991 5.899987  333.3710 8.524027  0.000000       0.000000 
1 1 1 6  1  1  o 142.3300 1.851166  175.6316       4.714195  147.1005       5.399863  267.0627       9.666533  121.2715 2.226353  163.3885 2.958143  -42.11699      3.702332 
1 1 1 6  1  2  o 285.6741 2.576469  816.6230       14.72035  819.7192       20.89306  813.5712       20.74319  286.2115 3.649934  285.1368 3.637410  1.074677       5.152938 
1 1 1 6  1  3  o 153.3933 1.712781  235.5494       4.960863  234.9348       8.562831  235.8598       6.086352  153.2316 2.794081  153.5550 1.981815  -0.3233643     3.425562 
1 1 1 6  1  4  o 92.94004 1.309332  86.38397       2.433323  84.99302       3.400779  87.84317       3.483177  92.17381 1.844764  93.70628 1.858562  -1.532471      2.618665 
1 1 1 6  1  5  o 263.6747 2.765670  696.1672       14.58446  698.4177       20.70204  693.9494       20.54989  264.0970 3.919401  263.2524 3.903078  0.8446655      5.531340 
1 1 1 6  1  6  o 177.8474 1.765023  315.7583       6.197138  320.5242       9.597189  312.3499       8.115997  178.9905 2.680922  176.7042 2.296492  2.286240       3.530045 
1 1 1 6  1  7  o 222.2865 2.861893  491.2038       12.65581  463.9056       16.88265  526.2233       19.12181  215.2907 3.920897  229.2823 4.169927  -13.99165      5.723786 
1 1 1 6  1  8  o 42.78917 1.650189  18.69059       1.352401  16.93039       2.204746  19.75242       1.712400  41.13891 2.679636  44.43943 1.926667  -3.300518      3.300378 
1 1 1 6  1  9  o 67.50193 2.100307  45.58041       2.835496  45.58041       2.835496  ?              ?         67.50193 2.100307  ?        ?         ?              ?        
1 1 1 6  1  10 o 171.0414 1.755802  290.5641       5.895401  281.7107       7.586490  304.0606       9.366897  167.7885 2.260730  174.2943 2.687093  -6.505737      3.511605 
1 1 1 6  1  11 o 99.27461 1.306724  98.62261       2.594310  98.18656       3.685943  99.05070       3.652107  99.05671 1.860522  99.49252 1.835368  -0.4358139     2.613449 
1 1 1 6  1  12 o 208.1154 2.113276  433.5251       8.681736  437.8819       13.43344  430.4003       11.37690  208.9741 3.214140  207.2568 2.744639  1.717285       4.226552 
1 1 1 6  1  13 o 143.1224 1.563647  205.5496       4.437379  202.7424       6.706573  207.7355       5.917957  142.2333 2.357596  144.0116 2.054681  -1.778305      3.127295 
1 1 1 6  1  14 o 119.8686 1.351335  143.7355       3.237031  138.5024       4.469897  149.5064       4.694028  117.5790 1.900806  122.1582 1.921291  -4.579140      2.702670 
1 1 1 6  1  15 o 80.09176 1.327855  64.17522       2.123609  66.03223       3.108582  62.55021       2.907924  81.17313 1.914785  79.01039 1.840216  2.162735       2.655710 
1 1 1 6  1  16 o 154.6614 1.612764  240.0742       4.986887  235.7089       6.941013  244.7318       7.169586  153.2134 2.265146  156.1095 2.296333  -2.896103      3.225528 
1 1 1 6  1  17 o 48.42729 1.923942  23.69739       1.863050  23.07923       2.608582  24.34098       2.661724  47.78121 2.729716  49.07337 2.711984  -1.292156      3.847883 
1 1 1 6  1  18 o 41.38937 2.097879  17.43453       1.735863  17.47226       2.421622  17.39466       2.489549  41.44635 2.921393  41.33239 3.011620  0.1139641      4.195759 
1 1 1 6  1  19 o 49.05934 2.469393  25.78053       2.190931  26.87455       2.631885  23.31114       3.954109  51.25924 2.567230  46.85944 4.219116  4.399799       4.938786 
1 1 1 6  1  20 o 37.41362 3.580575  17.24257       2.281645  10.30317       3.635970  21.75020       2.930444  29.20109 6.400720  45.62616 3.211364  -16.42507      7.161150 
1 1 1 6  1  21 o 13.47682 4.121909  1.295904       2.003290  0.5032984E-01  3.670867  1.824191       2.390666  13.30923 6.089663  13.64442 5.556665  -0.3351831     8.243817 
1 1 1 6  2  0  o 692.9355 10.86510  4844.222       142.2047  4865.998       174.9458  4801.813       244.1397  696.0027 12.57707  689.8683 17.72057  0.000000       0.000000 
1 1 1 6  2  1  o 524.6904 5.473324  2758.872       57.41053  2812.964       82.69511  2708.545       79.76562  529.6399 7.806730  519.7408 7.673594  9.899048       10.94665 
1 1 1 6  2  2  o 100.3399 1.076612  100.6425       2.159916  98.62172       3.010523  102.7861       3.100634  99.30251 1.515834  101.3773 1.529255  -2.074760      2.153224 
1 1 1 6  2  3  o 197.1355 1.929574  388.6797       7.526242  390.0123       11.52706  387.6894       9.936585  197.4216 2.919403  196.8493 2.523906  0.5722809      3.859147 
1 1 1 6  2  4  o 116.4186 1.182115  135.8091       2.728942  137.4210       3.641429  133.7441       4.121644  117.2104 1.553372  115.6267 1.782307  1.583763       2.364230 
1 1 1 6  2  5  o 64.81426 0.8263443 42.19035       1.055064  43.08464       1.385618  40.95643       1.627594  65.63575 1.055536  63.99277 1.271701  1.642979       1.652689 
1 1 1 6  2  6  o 169.8792 1.802889  288.5884       6.123595  293.3787       8.792992  284.0772       8.533001  171.2470 2.567342  168.5114 2.531876  2.735565       3.605779 
1 1 1 6  2  7  o 340.1845 3.553588  1158.057       24.16412  1134.822       33.50556  1183.240       34.88248  336.6360 4.976526  343.7330 5.074066  -7.096954      7.107176 
1 1 1 6  2  8  o 185.2770 1.858984  344.2625       6.847517  334.9485       10.18112  351.9557       9.252981  182.9790 2.782047  187.5750 2.466475  -4.596008      3.717968 
1 1 1 6  2  9  o 214.7718 1.986020  461.4497       8.529572  456.1944       11.93906  466.9283       12.19013  213.5236 2.795723  216.0199 2.821530  -2.496246      3.972039 
1 1 1 6  2  10 o 132.0557 1.726054  175.0132       4.483076  177.3168       5.853220  171.7440       6.972769  133.1194 2.198486  130.9920 2.661525  2.127365       3.452108 
1 1 1 6  2  11 o 17.31232 3.331559  3.098644       1.192702  2.608658       1.676144  3.601215       1.697531  16.05318 4.829519  18.57146 4.590521  -2.518282      6.663118 
1 1 1 6  2  12 o 13.61152 3.296091  1.519923       1.185261  2.705930       1.596094  0.6179968E-01  1.769750  16.22312 4.667604  10.99993 4.655140  5.223185       6.592182 
1 1 1 6  2  13 o 109.8122 1.258047  120.7367       2.762902  121.9666       3.912906  119.5138       3.901782  110.3705 1.772624  109.2540 1.785647  1.116455       2.516094 
1 1 1 6  2  14 o 77.50788 1.264413  60.16965       1.959984  60.80864       2.780847  59.53886       2.762911  77.91704 1.784492  77.09872 1.791801  0.8183136      2.528827 
1 1 1 6  2  15 o 129.9816 1.426878  169.2787       3.708264  172.5036       5.323849  166.2397       5.168170  131.1817 2.029189  128.7814 2.006567  2.400253       2.853755 
1 1 1 6  2  16 o 53.80801 2.309277  28.65757       2.133605  28.15178       2.444066  30.27768       4.374224  52.94413 2.308156  54.67190 4.000432  -1.727772      4.618554 
1 1 1 6  2  17 o 95.89767 1.560194  92.39677       2.899616  93.59865       4.738311  91.67723       3.666245  96.31055 2.459913  95.48481 1.919806  0.8257370      3.120389 
1 1 1 6  2  18 o 16.48456 4.052889  2.680232       1.640021  2.461462       2.289292  2.910877       2.350603  16.01624 5.682838  16.95287 5.780052  -0.9366283     8.105779 
1 1 1 6  2  19 o 24.44627 4.456795  7.333683       1.984773  7.763817       2.215032  5.581501       4.470621  27.09024 4.088248  21.80231 7.920753  5.287926       8.913590 
1 1 1 6  2  20 o 13.63412 3.770175  0.7861291      1.729094  3.256421       2.366393  -2.043548      2.532685  17.00170 5.799432  10.26655 4.819072  6.735148       7.540349 
1 1 1 6  2  21 o 15.43364 4.281619  2.850832       1.918855  2.952417       2.890533  2.770794       2.565748  15.64270 6.207888  15.22458 5.898405  0.4181204      8.563238 
1 1 1 6  3  0  o 275.4884 4.289617  767.2272       22.57196  783.7925       28.23839  737.9129       37.56456  279.7451 5.050842  271.2318 6.934857  0.000000       0.000000 
1 1 1 6  3  1  o 395.1503 3.847047  1567.359       30.22753  1601.227       40.86847  1526.455       44.91365  399.9068 5.109749  390.3939 5.752351  9.512939       7.694094 
1 1 1 6  3  2  o 390.9236 4.551597  1531.818       34.87081  1531.988       45.03194  1531.563       55.11008  391.0417 5.757946  390.8056 7.050830  0.2360535      9.103194 
1 1 1 6  3  3  f 376.9626 3.673325  1425.714       27.45409  1413.167       41.56030  1435.427       36.56880  375.4312 5.535009  378.4940 4.830831  -3.062805      7.346649 
1 1 1 6  3  4  o 256.2772 2.319227  657.5687       11.88695  654.3812       16.73284  660.8165       16.88963  255.6510 3.272594  256.9035 3.287154  -1.252548      4.638454 
1 1 1 6  3  5  o 347.5034 3.140164  1208.143       21.80434  1178.776       30.07028  1240.703       31.66334  343.0628 4.382620  351.9440 4.498350  -8.881195      6.280328 
1 1 1 6  3  6  o 277.6979 2.903738  771.9799       16.12724  771.9208       22.79763  772.0390       22.81710  277.6874 4.104908  277.7085 4.108103  -0.2102661E-01 5.807476 
1 1 1 6  3  7  o 307.4484 3.218917  941.4660       19.71288  895.5903       26.48129  998.4838       29.52245  299.1010 4.426814  315.7959 4.674294  -16.69489      6.437834 
1 1 1 6  3  8  o 295.6293 2.689647  874.5221       15.90109  882.4911       22.68765  866.8281       22.29261  296.9518 3.820090  294.3067 3.787310  2.645111       5.379294 
1 1 1 6  3  9  o 174.1964 1.783866  303.8154       6.153663  305.2122       8.160432  301.9740       9.369494  174.6669 2.335999  173.7258 2.696633  0.9410706      3.567733 
1 1 1 6  3  10 o 164.1060 1.694948  268.6648       5.484518  264.5914       7.153059  274.4755       8.543380  162.6111 2.199437  165.6008 2.579510  -2.989700      3.389896 
1 1 1 6  3  11 f 60.47375 1.238571  36.07942       1.475380  33.83790       1.903181  39.45522       2.335592  58.15522 1.636295  62.79228 1.859777  -4.637062      2.477141 
1 1 1 6  3  12 o 55.89096 1.227874  31.27300       1.371136  31.47891       1.900041  31.04927       1.980628  56.08410 1.693921  55.69783 1.778012  0.3862686      2.455748 
1 1 1 6  3  13 o 32.24499 1.998438  10.42089       1.272315  10.37224       1.669317  10.48832       1.965364  32.16322 2.595071  32.32675 3.039841  -0.1635284     3.996877 
1 1 1 6  3  14 o 131.6473 1.583851  173.6469       4.167719  176.5178       6.017119  170.9995       5.778225  132.6885 2.267386  130.6061 2.212081  2.082382       3.167703 
1 1 1 6  3  15 o 37.40466 2.552928  14.28690       1.801952  13.51835       3.068290  14.69153       2.226329  36.57619 4.194382  38.23314 2.911517  -1.656948      5.105857 
1 1 1 6  3  16 o 45.68607 2.200307  22.17629       1.884847  25.29604       2.400775  17.16363       3.043170  50.17598 2.392354  41.19614 3.693513  8.979839       4.400614 
1 1 1 6  3  17 o 13.31478 3.902388  0.5408367      1.730675  -0.3820650     2.530229  1.352240       2.372469  12.31206 5.392450  14.31750 5.642341  -2.005432      7.804776 
1 1 1 6  3  18 o 39.37862 2.214431  15.83608       1.742278  16.33319       2.437868  15.31710       2.490895  40.03229 3.044878  38.72496 3.216136  1.307323       4.428861 
1 1 1 6  3  19 o 37.28050 2.418235  14.58414       1.753586  15.04335       2.257861  13.88608       2.783812  38.21093 2.954470  36.35007 3.829170  1.860863       4.836470 
1 1 1 6  3  20 o 38.80469 3.083745  16.14891       2.292904  16.96003       3.859259  15.70638       2.850564  39.12967 4.931372  38.47971 3.703983  0.6499557      6.167489 
1 1 1 6  3  21 o 15.76280 4.403001  2.802999       1.992330  4.239427       3.321516  1.995743       2.490005  17.53013 6.728820  13.99547 5.680551  3.534657       8.806003 
1 1 1 6  4  0  o 231.1406 4.183218  535.7591       19.31015  536.0453       27.32558  535.4736       27.29178  231.2022 5.918050  231.0791 5.913875  0.000000       0.000000 
1 1 1 6  4  1  o 200.2439 1.953170  401.9952       7.769600  409.0077       10.45142  393.3323       11.61643  202.2050 2.584363  198.2827 2.929259  3.922241       3.906340 
1 1 1 6  4  2  o 71.57224 0.8348858 51.07206       1.138308  50.71522       1.407000  51.74814       1.936676  71.21242 0.9878893 71.93205 1.346184  -0.7196350     1.669772 
1 1 1 6  4  3  o 382.6479 3.990108  1468.512       30.53411  1458.350       42.88515  1478.961       43.48460  381.3094 5.623405  383.9865 5.662258  -2.677063      7.980216 
1 1 1 6  4  4  o 147.1724 1.352692  216.6408       3.980996  214.1457       5.572134  219.2422       5.689661  146.3073 1.904257  148.0376 1.921695  -1.730225      2.705385 
1 1 1 6  4  5  o 121.8407 1.243605  148.0756       2.987231  146.0990       3.896149  150.8947       4.653087  120.8592 1.611854  122.8221 1.894239  -1.962837      2.487211 
1 1 1 6  4  6  o 33.79131 1.426054  0.000000       0.000000  ?              ?         11.41996       0.9637647 ?        ?         33.79131 1.426054  ?              ?        
1 1 1 6  4  7  o 195.2109 2.926164  0.000000       0.000000  ?              ?         381.2510       11.42438  ?        ?         195.2109 2.926164  ?              ?        
1 1 1 6  4  8  o 342.2761 3.346753  1175.540       22.76062  1196.682       30.64566  1149.532       33.99031  345.7419 4.431869  338.8102 5.016130  6.931793       6.693506 
1 1 1 6  4  9  o 14.88367 3.322326  0.9307137      1.298762  -1.042752      1.618901  4.494531       2.175520  8.994435 4.092376  20.77290 5.234869  -11.77847      6.644652 
1 1 1 6  4  10 o 166.2127 1.830721  276.3233       6.081888  281.7555       8.790315  271.3350       8.423579  167.7768 2.619646  164.6486 2.558048  3.128159       3.661442 
1 1 1 6  4  11 o 121.3903 1.354308  147.6302       3.274139  149.3532       4.445464  145.5874       4.840364  122.1696 1.819382  120.6109 2.006603  1.558701       2.708617 
1 1 1 6  4  12 o 33.92610 2.020972  11.36954       1.337548  10.82168       1.694690  12.27461       2.178200  32.86525 2.578239  34.98695 3.112876  -2.121700      4.041945 
1 1 1 6  4  13 o 69.20650 1.219627  47.94222       1.687385  49.94279       2.404711  46.00170       2.368350  70.62955 1.702341  67.78345 1.746997  2.846100       2.439255 
1 1 1 6  4  14 o 45.26862 1.636902  20.54886       1.481596  20.46843       2.118080  20.62593       2.073225  45.18034 2.344029  45.35689 2.285458  -0.1765480     3.273803 
1 1 1 6  4  15 o 70.00435 1.425757  49.30690       1.981050  47.53996       2.960563  50.73953       2.665817  68.85273 2.149924  71.15596 1.873221  -2.303230      2.851514 
1 1 1 6  4  16 o 54.92268 1.657858  30.29400       1.820571  29.62423       2.538515  31.00334       2.612429  54.29872 2.337546  55.54665 2.351563  -1.247936      3.315716 
1 1 1 6  4  17 o 71.32057 1.532306  51.42078       2.174079  49.52850       3.210126  53.02416       2.954929  70.07237 2.290579  72.56876 2.035951  -2.496391      3.064612 
1 1 1 6  4  18 o 43.20898 2.744170  19.32076       2.252345  19.09023       3.818132  19.44379       2.789382  42.79505 4.460951  43.62291 3.197153  -0.8278656     5.488340 
1 1 1 6  4  19 o 61.46504 1.673060  38.45623       2.052472  35.15216       2.846242  42.03576       2.962516  58.68924 2.424842  64.24084 2.305789  -5.551594      3.346120 
1 1 1 6  4  20 o 21.52600 4.525982  5.205919       2.104570  8.147650       3.442878  3.450905       2.659258  25.61619 6.659444  17.43581 6.131056  8.180380       9.051964 
1 1 1 6  4  21 o 23.63769 4.233085  7.527767       2.004634  6.827149       3.082460  8.041258       2.638901  22.01391 6.534531  25.26146 5.382929  -3.247547      8.466169 
1 1 1 6  5  0  o 209.0410 2.676663  436.2636       11.15592  419.6354       15.16053  455.9004       16.47502  204.7116 3.705611  213.3705 3.863489  0.000000       0.000000 
1 1 1 6  5  1  o 379.0633 3.694733  1439.299       27.72475  1440.090       36.68840  1438.245       42.33180  379.2277 4.837252  378.8989 5.586162  0.3288269      7.389466 
1 1 1 6  5  2  o 312.7278 4.599138  990.0789       25.26863  1000.158       29.47791  962.1530       49.06776  315.9959 4.664288  309.4598 7.927969  6.536041       9.198276 
1 1 1 6  5  3  o 278.5959 2.715481  778.9625       15.02759  763.1641       22.48321  791.7195       20.20355  276.0102 4.072894  281.1816 3.592615  -5.171448      5.430962 
1 1 1 6  5  4  o 146.1112 1.461357  210.3499       4.154485  200.3978       5.240483  227.1852       6.815947  141.5364 1.851285  150.6861 2.261638  -9.149658      2.922715 
1 1 1 6  5  5  o 526.1505 4.753972  2777.247       50.02281  2757.125       70.25684  2797.935       71.23927  524.2234 6.701038  528.0775 6.745152  -3.854065      9.507944 
1 1 1 6  5  6  o 345.1002 3.605696  1192.798       24.88607  1189.045       35.06803  1196.606       35.32177  344.5544 5.088897  345.6460 5.109530  -1.091614      7.211391 
1 1 1 6  5  7  o 343.9858 3.596467  1184.815       24.74133  1178.319       34.77452  1191.474       35.20856  343.0326 5.068691  344.9390 5.103592  -1.906342      7.192933 
1 1 1 6  5  8  o 243.9214 2.410798  595.1805       11.63275  593.9707       15.35198  596.8116       17.82631  243.6428 3.150510  244.1999 3.649942  -0.5571442     4.821596 
1 1 1 6  5  9  o 120.7403 1.255377  145.7889       3.030819  147.2182       4.340209  144.4287       4.234208  121.3175 1.788782  120.1631 1.761859  1.154388       2.510755 
1 1 1 6  5  10 o 98.23602 1.426626  98.08092       2.645980  91.84263       4.491806  101.3959       3.274390  95.79601 2.344464  100.6760 1.626201  -4.880043      2.853251 
1 1 1 6  5  11 o 99.57253 1.356783  99.27585       2.696406  98.38191       3.932217  100.0693       3.704546  99.14658 1.983032  99.99848 1.852301  -0.8518982     2.713565 
1 1 1 6  5  12 o 80.14786 1.227803  64.17611       1.932844  63.67411       2.502664  64.91811       3.042697  79.76679 1.568738  80.52893 1.889195  -0.7621384     2.455606 
1 1 1 6  5  13 o 50.05041 1.716064  26.20588       1.616008  28.99155       2.039219  21.50320       2.649547  53.80513 1.895005  46.29569 2.861548  7.509438       3.432127 
1 1 1 6  5  14 o 55.11255 1.433968  30.58127       1.572746  27.68619       2.257066  33.31364       2.192727  52.55825 2.147205  57.66685 1.901203  -5.108608      2.867937 
1 1 1 6  5  15 o 73.89636 1.335897  54.76525       1.972731  57.11567       2.782801  52.39083       2.796978  75.49525 1.843031  72.29748 1.934354  3.197769       2.671795 
1 1 1 6  5  16 o 55.02645 1.654296  30.42137       1.820154  31.16747       2.608611  29.71351       2.540896  55.68328 2.342365  54.36963 2.336687  1.313648       3.308592 
1 1 1 6  5  17 o 54.92458 1.702255  30.41773       1.868067  28.89637       2.577446  32.10124       2.711328  53.48013 2.409723  56.36902 2.404980  -2.888885      3.404511 
1 1 1 6  5  18 o 42.20380 2.069502  18.01872       1.737430  16.97130       2.316553  19.36545       2.626776  40.83566 2.836434  43.57195 3.014297  -2.736282      4.139003 
1 1 1 6  5  19 o 26.34437 3.329950  7.599736       1.711189  7.954727       2.369175  7.212570       2.474215  27.30729 4.337989  25.38144 5.053327  1.925856       6.659900 
1 1 1 6  5  20 o 28.01885 4.181499  9.823377       2.144296  10.77372       2.587191  7.738167       3.832340  31.61116 4.092211  24.42653 7.293391  7.184631       8.362999 
1 1 1 6  5  21 o 10.52353 3.515405  -1.741643      1.909039  -0.6718450     2.950553  -2.511955      2.503720  11.64521 5.381106  9.401851 4.525042  2.243357       7.030811 
1 1 1 6  6  0  o 112.7589 2.068303  127.4198       4.656906  126.3412       6.526861  128.5383       6.646488  112.2732 2.911023  113.2447 2.938955  0.000000       0.000000 
1 1 1 6  6  1  o 165.4530 1.628900  271.9400       5.289641  264.3239       6.807674  283.5442       8.403108  162.5552 2.093958  168.3507 2.495716  -5.795441      3.257799 
1 1 1 6  6  2  o 139.5009 1.657614  193.4461       4.491720  189.5734       5.681885  199.8990       7.334394  137.6591 2.063752  141.3426 2.594545  -3.683472      3.315228 
1 1 1 6  6  3  o 74.43602 0.7439730 55.34141       1.106712  53.60306       1.528770  57.25555       1.604207  73.20953 1.044106  75.66251 1.060107  -2.452980      1.487946 
1 1 1 6  6  4  o 495.5622 4.476789  2462.338       44.33098  2402.650       61.15652  2528.427       64.35247  489.2649 6.249838  501.8595 6.411403  -12.59464      8.953578 
1 1 1 6  6  5  o 322.9320 2.919069  1043.974       18.85186  1036.164       26.46924  1052.013       26.85608  321.7077 4.113865  324.1563 4.142459  -2.448547      5.838138 
1 1 1 6  6  6  o 156.6496 1.568686  244.8916       4.853170  241.9218       6.360390  249.0302       7.508431  155.5190 2.044892  157.7803 2.379395  -2.261276      3.137372 
1 1 1 6  6  7  o 470.2632 4.592575  2214.495       42.69133  2204.609       56.18859  2227.994       65.66153  469.0991 5.988990  471.4273 6.964120  -2.328186      9.185150 
1 1 1 6  6  8  o 219.1858 2.017718  480.4719       8.842119  472.9659       12.31283  488.4644       12.70572  217.4200 2.831577  220.9517 2.875225  -3.531738      4.035437 
1 1 1 6  6  9  o 70.12750 1.077307  49.17742       1.510460  51.01636       2.153042  47.39521       2.119577  71.41830 1.507346  68.83670 1.539569  2.581604       2.154615 
1 1 1 6  6  10 o 103.2561 1.242285  106.7554       2.541879  106.0344       3.859029  107.3080       3.378271  102.9444 1.874328  103.5678 1.630947  -0.6234207     2.484571 
1 1 1 6  6  11 o 177.5506 1.814279  314.2938       6.348965  307.6490       8.261321  323.8803       9.922900  175.2892 2.356483  179.8120 2.759243  -4.522781      3.628558 
1 1 1 6  6  12 o 78.07714 1.158908  60.90741       1.795400  60.20487       2.386943  61.82275       2.724584  77.56338 1.538705  78.59090 1.733396  -1.027527      2.317817 
1 1 1 6  6  13 o 168.8702 1.777857  285.7260       5.933949  284.7586       7.809747  287.0474       9.127167  168.5648 2.316541  169.1756 2.697542  -0.6107788     3.555714 
1 1 1 6  6  14 o 73.11227 1.699723  50.55151       2.204796  60.27925       4.419259  47.32780       2.544027  77.48659 2.851628  68.73797 1.850525  8.748619       3.399445 
1 1 1 6  6  15 o 152.9322 1.560753  234.5068       4.772431  230.7097       6.653289  238.5310       6.849459  151.6605 2.193481  154.2039 2.220910  -2.543396      3.121506 
1 1 1 6  6  16 o 87.73630 1.348960  77.24110       2.366292  74.54028       3.313055  80.05361       3.380859  86.16872 1.922423  89.30388 1.892896  -3.135162      2.697919 
1 1 1 6  6  17 o 69.78328 1.554846  49.24154       2.146909  48.43567       3.269207  49.85263       2.846807  69.23192 2.361055  70.33465 2.023759  -1.102730      3.109691 
1 1 1 6  6  18 o 31.50827 2.788383  10.29241       1.754238  10.67322       2.444966  9.888371       2.518397  32.14739 3.802745  30.86915 4.079148  1.278236       5.576766 
1 1 1 6  6  19 o 16.99182 3.941610  2.830651       1.635752  1.224923       2.165242  4.965424       2.496584  13.29471 5.337767  20.68893 5.801155  -7.394221      7.883219 
1 1 1 6  6  20 o 28.87334 3.532113  9.443179       1.999703  9.350663       2.828219  9.535667       2.827796  28.49165 5.152218  29.25504 4.833005  -0.7633991     7.064227 
1 1 1 6  6  21 o 44.45915 3.243038  22.16170       2.763005  15.33230       3.520668  33.11275       4.458221  35.40920 4.971404  53.50911 4.165854  -18.09991      6.486077 
1 1 1 6  7  0  o 84.85098 1.133142  72.07957       1.921271  71.93881       2.698330  72.22431       2.736241  84.76746 1.592862  84.93450 1.612091  0.000000       0.000000 
1 1 1 6  7  1  o 166.5385 2.345457  277.7632       5.838654  277.8345       6.401042  277.4099       14.24491  166.6563 1.920432  166.4207 4.279791  0.2356873      4.690913 
1 1 1 6  7  2  o 124.7173 1.331452  155.5955       3.320988  156.4838       4.720583  154.7251       4.672951  125.0696 1.887183  124.3650 1.878724  0.7045822      2.662905 
1 1 1 6  7  3  o 201.9187 1.831722  407.8713       7.395072  413.9094       10.61207  402.1711       10.31086  203.3699 2.609057  200.4676 2.571702  2.902298       3.663445 
1 1 1 6  7  4  o 341.2715 3.345343  1154.805       22.31534  1222.284       36.00116  1112.703       28.43735  349.2243 5.154447  333.3186 4.265790  15.90564       6.690686 
1 1 1 6  7  5  o 198.1344 1.810382  392.4590       7.170160  384.5826       9.945473  400.9836       10.34670  196.0667 2.536248  200.2022 2.584063  -4.135498      3.620764 
1 1 1 6  7  6  o 302.9626 2.968461  915.8485       17.72647  935.9647       27.64918  901.8094       23.09819  305.7533 4.521485  300.1719 3.847494  5.581360       5.936922 
1 1 1 6  7  7  o 273.4744 2.682263  749.6614       14.56215  758.9787       19.51191  737.9468       21.87870  275.4084 3.542359  271.5405 4.028626  3.867920       5.364526 
1 1 1 6  7  8  o 367.5152 3.329107  1352.080       24.45850  1327.767       33.96832  1378.255       35.24614  364.0919 4.664801  370.9385 4.750942  -6.846588      6.658214 
1 1 1 6  7  9  o 147.2814 1.430417  216.3717       4.204547  207.7378       5.724338  226.4867       6.195870  144.1014 1.986219  150.4614 2.058957  -6.360016      2.860833 
1 1 1 6  7  10 o 109.4957 1.266730  119.9802       2.748534  119.7950       4.178269  120.1214       3.649247  109.4171 1.909330  109.5742 1.665194  -0.1570816     2.533459 
1 1 1 6  7  11 o 234.8815 2.336655  553.9568       10.89697  559.9939       14.60229  546.3697       16.37003  236.3672 3.088901  233.3959 3.506924  2.971268       4.673309 
1 1 1 6  7  12 o 111.1046 1.213354  123.5136       2.695379  121.8685       3.757226  125.2580       3.868910  110.3434 1.702515  111.8657 1.729265  -1.522316      2.426708 
1 1 1 6  7  13 o 24.73298 2.907269  6.350612       1.371674  6.782412       1.802705  5.756845       2.113935  25.97845 3.469615  23.48750 4.665901  2.490957       5.814538 
1 1 1 6  7  14 o 96.50575 1.742685  0.000000       0.000000  ?              ?         93.27294       3.363582  ?        ?         96.50575 1.742685  ?              ?        
1 1 1 6  7  15 o 136.8922 1.577800  187.8235       4.279167  186.7962       5.668805  189.1842       6.524279  136.4864 2.076693  137.2980 2.375955  -0.8116760     3.155600 
1 1 1 6  7  16 o 27.89884 2.828589  7.965881       1.569978  8.724243       2.193868  7.169862       2.247679  29.29796 3.744063  26.49971 4.240949  2.798252       5.657177 
1 1 1 6  7  17 o 30.45765 2.724766  9.508356       1.656002  10.44735       2.415953  8.676214       2.274339  31.88520 3.788517  29.03010 3.917208  2.855104       5.449531 
1 1 1 6  7  18 o 94.31458 1.593557  90.03471       3.002557  88.81965       4.332616  91.15750       4.164864  93.67328 2.312621  94.95586 2.193053  -1.282585      3.187114 
1 1 1 6  7  19 f 20.69619 4.711638  5.066150       1.988619  5.288974       2.197853  4.060182       4.669933  21.55271 5.159619  19.83967 7.885205  1.713039       9.423276 
1 1 1 6  7  20 o 30.91640 3.220366  10.58631       1.989040  10.58997       2.752627  10.58231       2.877374  30.99622 4.440262  30.83657 4.665522  0.1596432      6.440732 
1 1 1 6  7  21 o 12.28227 4.115263  -1.634304      2.705065  -4.188052      3.639784  1.516569       4.042984  10.35148 5.091244  14.21305 6.466901  -3.861565      8.230527 
1 1 1 6  8  0  o 72.77483 1.400781  52.92247       2.032112  56.17083       2.979242  50.09631       2.778888  74.86008 1.993000  70.68957 1.968933  0.000000       0.000000 
1 1 1 6  8  1  o 279.3336 2.603139  783.3964       14.13575  789.9642       18.02881  772.9156       22.77462  280.9064 3.209043  277.7609 4.099680  3.145508       5.206278 
1 1 1 6  8  2  o 186.0399 2.183138  347.3480       7.986088  351.2986       10.41561  341.7122       12.44026  187.3461 2.779778  184.7338 3.367077  2.612320       4.366277 
1 1 1 6  8  3  o 195.2352 2.050104  381.4539       8.004559  378.7499       11.24477  384.2317       11.39708  194.5344 2.890175  195.9361 2.908367  -1.401688      4.100209 
1 1 1 6  8  4  o 358.2974 3.235714  1285.768       23.18685  1287.876       32.84908  1283.674       32.73355  358.5896 4.580317  358.0052 4.571659  0.5844421      6.471427 
1 1 1 6  8  5  o 205.8341 1.874230  423.7737       7.714414  419.0731       10.79527  428.6792       11.02812  204.6684 2.637259  206.9999 2.663798  -2.331528      3.748460 
1 1 1 6  8  6  o 136.8248 1.490368  185.6100       4.048520  200.4113       6.190756  174.5500       5.351453  141.5476 2.186811  132.1021 2.025500  9.445511       2.980737 
1 1 1 6  8  7  o 301.2070 2.729222  907.6927       16.43762  919.3508       23.54477  896.6077       22.95891  303.0918 3.884099  299.3222 3.835150  3.769592       5.458443 
1 1 1 6  8  8  f 37.80739 1.479848  14.28358       1.118337  14.94257       1.610078  13.66928       1.554519  38.64912 2.082942  36.96566 2.102653  1.683464       2.959695 
1 1 1 6  8  9  o 194.2747 1.808528  377.7012       7.026913  376.0012       9.903531  379.4248       9.971934  193.8346 2.554634  194.7147 2.560652  -0.8801117     3.617057 
1 1 1 6  8  10 o 166.2336 2.053075  275.8637       6.649336  280.6248       10.73161  272.8969       8.471406  167.3670 3.206010  165.1002 2.565536  2.266830       4.106151 
1 1 1 6  8  11 o 133.8297 1.626379  178.6419       4.118341  177.1975       5.051981  181.5034       7.110534  133.0549 1.898457  134.6045 2.641268  -1.549591      3.252758 
1 1 1 6  8  12 o 60.45043 1.378426  37.04874       1.613445  34.65591       2.587391  38.57120       2.063864  58.82303 2.199301  62.07784 1.662320  -3.254807      2.756852 
1 1 1 6  8  13 o 120.6987 1.406192  146.2258       3.371210  148.5891       4.530946  143.2949       5.045708  121.8063 1.859899  119.5911 2.109568  2.215218       2.812383 
1 1 1 6  8  14 o 17.39268 4.239062  2.780051       1.656334  2.601929       3.201808  2.845136       1.935429  18.00312 6.681789  16.78225 5.218456  1.220871       8.478125 
1 1 1 6  8  15 o 39.02767 1.921629  15.25302       1.497404  14.36676       2.048182  16.27062       2.194702  37.81451 2.708195  40.24083 2.726959  -2.426315      3.843258 
1 1 1 6  8  16 o 16.85709 3.897507  2.864958       1.516419  3.130337       2.100012  2.575815       2.192025  17.39429 5.441246  16.31988 5.581674  1.074411       7.795014 
1 1 1 6  8  17 o 10.53847 3.392608  -1.392982      1.596906  -2.238368      2.236270  -0.5133365     2.281132  9.606971 4.513300  11.46997 5.066486  -1.863004      6.785216 
1 1 1 6  8  18 o 78.94324 1.634649  62.81654       2.544476  61.53675       3.315856  64.64948       3.968249  78.04356 2.124362  79.84293 2.485035  -1.799377      3.269299 
1 1 1 6  8  19 o 20.39575 3.971446  5.028121       1.778540  6.609182       2.322373  2.785633       2.765811  24.21387 4.966401  16.57763 6.198741  7.636242       7.942892 
1 1 1 6  8  20 o 22.04711 4.077314  6.947712       2.490442  -2.677613      4.934629  10.23724       2.884785  13.95045 6.603130  30.14377 4.785043  -16.19332      8.154629 
1 1 1 6  8  21 o 16.85287 4.803135  4.304975       2.522496  2.541984       3.344897  6.629760       3.841042  14.48238 6.270684  19.22336 7.277290  -4.740979      9.606271 
1 1 1 6  9  0  o 219.5611 2.811573  482.7981       12.33355  490.2556       17.70437  475.7665       17.19147  221.2064 4.004708  217.9158 3.947415  0.000000       0.000000 
1 1 1 6  9  1  o 209.6881 2.067900  431.6179       8.391184  473.0268       14.00197  408.4119       10.48197  217.3623 3.220884  202.0139 2.594368  15.34836       4.135799 
1 1 1 6  9  2  o 45.50095 1.443462  20.70791       1.313578  20.70791       1.313578  ?              ?         45.50095 1.443462  ?        ?         ?              ?        
1 1 1 6  9  3  o 77.59738 0.8492199 60.42701       1.306158  61.87558       1.746495  58.58849       1.967578  78.65696 1.110198  76.53780 1.285363  2.119156       1.698440 
1 1 1 6  9  4  o 425.4850 3.840179  1813.984       32.67854  1817.797       46.31805  1810.204       46.11152  425.9293 5.437294  425.0408 5.424364  0.8884888      7.680357 
1 1 1 6  9  5  o 325.6125 3.609195  1060.626       22.12853  1065.677       38.47436  1058.129       27.05042  326.1056 5.899065  325.1196 4.160072  0.9859924      7.218391 
1 1 1 6  9  6  o 67.77689 1.003235  45.56049       1.351085  49.18351       2.056907  42.81107       1.791845  70.12690 1.466561  65.42686 1.369349  4.700035       2.006469 
1 1 1 6  9  7  o 160.4010 1.503337  257.2581       4.821625  253.3500       6.731253  261.3764       6.909872  159.1505 2.114744  161.6515 2.137275  -2.500961      3.006673 
1 1 1 6  9  8  o 292.7562 2.660560  857.7835       15.57509  847.9319       21.77794  868.0981       22.28378  291.0377 3.741430  294.4746 3.783651  -3.436951      5.321119 
1 1 1 6  9  9  o 164.1173 1.556964  269.4657       5.109821  271.7350       7.297057  267.2822       7.157715  164.7947 2.213984  163.4400 2.189708  1.354706       3.113928 
1 1 1 6  9  10 o 170.0362 1.735204  290.2854       5.872159  279.8366       8.653997  299.2015       7.994166  167.1817 2.588202  172.8907 2.311914  -5.709015      3.470408 
1 1 1 6  9  11 o 174.2395 2.019859  301.9683       6.598901  297.8574       8.012298  310.6364       11.63466  172.4696 2.322815  176.0094 3.305125  -3.539841      4.039718 
1 1 1 6  9  12 o 47.27069 1.350139  22.38203       1.274674  20.89808       1.792919  23.89869       1.812565  45.68409 1.962302  48.85730 1.854958  -3.173210      2.700278 
1 1 1 6  9  13 o 63.79227 1.233713  40.74648       1.573755  41.03805       2.249866  40.46713       2.202151  64.01505 1.757295  63.56950 1.732082  0.4455452      2.467426 
1 1 1 6  9  14 o 81.80370 1.256912  67.04458       2.056122  66.70284       2.927665  67.37720       2.888326  81.59661 1.793987  82.01079 1.760943  -0.4141769     2.513824 
1 1 1 6  9  15 o 91.56589 1.292684  84.03997       2.365212  83.90747       3.416223  84.16196       3.277894  91.49209 1.866950  91.63969 1.788469  -0.1475983     2.585367 
1 1 1 6  9  16 o 41.28154 2.111708  17.10958       1.730887  16.30124       2.292227  18.18195       2.640174  40.17450 2.852838  42.38858 3.114251  -2.214077      4.223416 
1 1 1 6  9  17 o 48.93112 2.890393  24.12943       2.281614  25.57657       5.085104  23.76466       2.553028  49.41387 5.145422  48.44837 2.634793  0.9654961      5.780787 
1 1 1 6  9  18 o 90.53593 1.809264  83.57161       3.103059  84.33974       3.830968  82.10623       5.291359  91.36792 2.096451  89.70393 2.949346  1.663986       3.618529 
1 1 1 6  9  19 o 22.04139 3.868050  5.051720       1.799548  2.393401       2.288626  9.357248       2.912624  15.39523 5.659927  28.68755 5.273752  -13.29232      7.736099 
1 1 1 6  9  20 o 25.84270 5.377911  9.469655       2.935446  8.954072       5.071912  9.729348       3.599592  24.25081 8.472986  27.43459 6.625422  -3.183786      10.75582 
1 1 1 6  9  21 o 14.08035 4.414989  1.327997       2.499247  -0.6751404     3.295171  4.040982       3.834831  11.78507 5.525543  16.37564 6.887445  -4.590570      8.829979 
1 1 1 6  10 0  o 82.78827 1.114292  68.61344       1.843392  69.59908       2.623724  67.65261       2.590495  83.37605 1.574681  82.20049 1.577012  0.000000       0.000000 
1 1 1 6  10 1  o 155.9219 1.535015  243.9526       4.763366  251.5274       6.484472  235.0744       7.020212  158.5628 2.044765  153.2809 2.289982  5.281876       3.070029 
1 1 1 6  10 2  o 260.6393 3.049004  678.2084       15.50331  670.4941       19.79414  690.4506       24.93553  258.7733 3.824610  262.5052 4.749532  -3.731812      6.098008 
1 1 1 6  10 3  o 78.08301 1.136707  60.96222       1.774622  58.89553       2.487919  63.10287       2.532051  76.73606 1.621089  79.42995 1.593889  -2.693893      2.273414 
1 1 1 6  10 4  o 278.4778 2.721264  777.0620       15.02645  769.7276       22.73425  782.7519       20.02403  277.2921 4.099334  279.6635 3.580023  -2.371429      5.442527 
1 1 1 6  10 5  o 225.3973 2.213188  507.9477       9.864549  510.8689       15.14963  505.7975       12.99751  225.9500 3.352430  224.8446 2.890332  1.105392       4.426376 
1 1 1 6  10 6  o 57.30447 0.9261651 32.81440       1.060170  33.35186       1.543091  32.33389       1.459049  57.74843 1.336046  56.86050 1.283008  0.8879318      1.852330 
1 1 1 6  10 7  o 191.6699 1.771139  367.5063       6.789313  369.0642       9.642264  365.9744       9.561325  192.0726 2.510058  191.2672 2.499468  0.8053589      3.542278 
1 1 1 6  10 8  o 161.7080 1.529174  261.5693       4.945199  263.3417       7.046848  259.8496       6.941479  162.2475 2.171636  161.1686 2.153483  1.078857       3.058348 
1 1 1 6  10 9  o 120.0650 1.472686  144.5776       3.378770  145.3956       4.204765  143.0869       5.676436  120.5557 1.743909  119.5742 2.373604  0.9815521      2.945372 
1 1 1 6  10 10 o 243.7711 2.739611  594.9122       12.57626  598.9743       21.87019  592.9053       15.37207  244.2759 4.476533  243.2664 3.159513  1.009552       5.479222 
1 1 1 6  10 11 o 40.40025 1.505897  16.32092       1.211748  16.13164       1.636416  16.55071       1.803012  40.14316 2.038226  40.65733 2.217327  -0.5141678     3.011794 
1 1 1 6  10 12 o 74.19893 1.129804  55.10686       1.676527  54.39213       2.366458  55.82706       2.375502  73.71558 1.605127  74.68227 1.590406  -0.9666824     2.259607 
1 1 1 6  10 13 o 106.3810 1.243391  113.3232       2.645072  114.5315       3.780144  112.1639       3.702459  106.9357 1.767485  105.8263 1.749310  1.109375       2.486783 
1 1 1 6  10 14 o 30.51303 2.324820  9.369764       1.418638  9.289484       1.991320  9.452498       2.021535  30.38096 3.277251  30.64510 3.298300  -0.2641430     4.649641 
1 1 1 6  10 15 o 65.06013 1.408362  42.45801       1.831815  40.87997       2.579970  44.06227       2.601318  63.83811 2.020713  66.28214 1.962307  -2.444035      2.816723 
1 1 1 6  10 16 o 59.12544 1.659808  35.02147       1.938873  34.15986       2.537037  36.23127       3.006253  58.28232 2.176507  59.96856 2.506525  -1.686241      3.319615 
1 1 1 6  10 17 o 61.08961 1.815082  38.09144       2.141989  39.07645       2.720211  36.48396       3.475010  62.23851 2.185312  59.94071 2.898706  2.297794       3.630163 
1 1 1 6  10 18 o 72.93365 1.576533  53.86211       2.295594  53.96450       3.156333  53.74712       3.344777  73.03448 2.160851  72.83282 2.296202  0.2016602      3.153066 
1 1 1 6  10 19 o 41.44402 2.321936  17.48784       1.888983  15.66037       2.407459  20.41513       3.046970  38.79675 3.102656  44.09129 3.455297  -5.294544      4.643873 
1 1 1 6  10 20 o 16.77831 4.997885  2.737318       2.759244  2.748022       4.799109  2.732032       3.372380  17.30001 7.501175  16.25661 6.606648  1.043398       9.995770 
1 1 1 6  10 21 o 21.12058 4.863301  6.857548       2.355261  7.609505       3.452590  6.203033       3.221128  22.11826 6.987499  20.12290 6.766214  1.995354       9.726603 
1 1 1 6  11 0  o 112.3482 2.092454  126.4996       4.693614  128.1212       6.714981  124.9504       6.563165  113.0520 2.974422  111.6443 2.943852  0.000000       0.000000 
1 1 1 6  11 1  o 197.6106 1.930371  391.8573       7.591232  403.3894       10.32498  378.2890       11.19951  200.7910 2.571077  194.4302 2.880085  6.360779       3.860742 
1 1 1 6  11 2  o 158.1695 1.442607  249.2070       4.548013  262.4302       6.775922  238.3656       6.135397  161.9707 2.091712  154.3683 1.987259  7.602371       2.885213 
1 1 1 6  11 3  o 480.9995 4.492452  2312.767       41.66451  2345.976       68.98555  2293.698       52.27572  483.5433 7.133338  478.4557 5.462964  5.087555       8.984903 
1 1 1 6  11 4  o 424.6881 4.142365  1805.297       34.76710  1820.566       53.54702  1794.170       45.71323  426.1728 6.282313  423.2034 5.400858  2.969360       8.284729 
1 1 1 6  11 5  o 377.2086 4.170534  1428.009       29.74165  1432.986       36.55910  1418.270       51.14346  378.3020 4.832000  376.1151 6.798910  2.186890       8.341067 
1 1 1 6  11 6  o 306.7990 3.594568  937.6002       21.45779  921.8541       27.23885  963.3536       34.83538  303.4659 4.487958  310.1320 5.616217  -6.666107      7.189135 
1 1 1 6  11 7  o 150.5851 1.432872  226.7700       4.314680  223.7016       6.035579  229.9770       6.170413  149.5437 2.017998  151.6264 2.034742  -2.082657      2.865744 
1 1 1 6  11 8  o 93.56734 1.056823  87.53791       1.977346  85.80143       2.766525  89.35144       2.827243  92.61903 1.493497  94.51563 1.495648  -1.896599      2.113646 
1 1 1 6  11 9  o 45.16810 1.507774  19.79408       1.338959  24.00625       2.147772  17.11630       1.712467  48.97801 2.192588  41.35818 2.070288  7.619831       3.015549 
1 1 1 6  11 10 o 212.8798 2.556909  451.6350       10.56632  443.1558       13.35733  465.8131       17.27227  210.2922 3.175898  215.4674 4.008093  -5.175186      5.113819 
1 1 1 6  11 11 o 116.9836 1.236532  136.9553       2.892926  135.6180       4.065832  138.3266       4.117078  116.4054 1.746410  117.5618 1.751027  -1.156448      2.473064 
1 1 1 6  11 12 o 61.03110 1.183402  37.27128       1.443837  36.73646       2.006589  37.84548       2.079129  60.57801 1.656203  61.48419 1.690784  -0.9061813     2.366803 
1 1 1 6  11 13 o 108.4414 1.371174  116.5403       2.890424  123.1601       4.733100  112.6033       3.650102  110.8484 2.134944  106.0344 1.721188  4.813950       2.742348 
1 1 1 6  11 14 o 67.96678 1.666976  46.76880       2.221843  44.02703       3.445610  48.72031       2.906942  66.22208 2.601556  69.71147 2.084981  -3.489388      3.333953 
1 1 1 6  11 15 o 27.90901 2.710032  7.940950       1.498299  9.066093       2.100724  6.775974       2.137586  29.96322 3.505503  25.85480 4.133827  4.108423       5.420063 
1 1 1 6  11 16 o 75.31097 1.395048  56.96931       2.101006  56.13325       2.944326  57.83668       2.998971  74.74873 1.969482  75.87321 1.976304  -1.124474      2.790096 
1 1 1 6  11 17 o 25.37087 3.642431  7.059386       1.697544  7.387803       2.065438  6.375770       2.979930  26.80118 3.853260  23.94057 6.182362  2.860613       7.284861 
1 1 1 6  11 18 o 20.02036 3.968598  4.563117       1.663723  5.112798       2.195660  3.821987       2.549512  21.41233 5.176684  18.62839 6.016728  2.783939       7.937196 
1 1 1 6  11 19 o 36.57224 2.663090  13.94938       1.908322  13.05697       2.434479  15.37165       3.073373  35.24705 3.453451  37.89742 4.054858  -2.650364      5.326180 
1 1 1 6  11 20 o 37.50014 4.626170  17.90457       3.362434  17.23698       4.452260  18.79081       5.129795  37.47305 5.940616  37.52724 7.093297  -0.5419159E-01 9.252339 
1 1 1 6  11 21 o 13.53097 4.261710  0.8369963      2.257780  3.127944       3.731768  -0.4857931     2.835648  15.66332 6.698734  11.39862 5.270262  4.264694       8.523420 
1 1 1 6  12 0  o 235.0944 3.010284  553.3408       14.13848  562.6591       20.32887  544.6107       19.67674  237.0092 4.291767  233.1795 4.222319  0.000000       0.000000 
1 1 1 6  12 1  o 128.3539 1.180264  164.5645       3.026926  160.1386       4.171453  169.4866       4.399047  126.5338 1.648356  130.1740 1.689680  -3.640167      2.360529 
1 1 1 6  12 2  o 140.3729 1.483637  195.1058       4.132949  182.1003       5.450523  212.6990       6.339415  134.9264 2.019814  145.8193 2.173723  -10.89294      2.967274 
1 1 1 6  12 3  o 60.48472 0.8495318 0.000000       0.000000  ?              ?         36.58564       1.027674  ?        ?         60.48472 0.8495318 ?              ?        
1 1 1 6  12 4  o 175.1653 2.059898  308.7705       7.151031  291.9534       10.69178  322.3828       9.619216  170.8178 3.129585  179.5127 2.679257  -8.694946      4.119796 
1 1 1 6  12 5  o 311.4792 3.039432  972.9991       18.80158  987.7103       25.24698  954.6821       28.17170  314.1465 4.018346  308.8120 4.561303  5.334473       6.078864 
1 1 1 6  12 6  f 244.0946 2.397387  597.3936       11.61966  585.7958       17.42213  606.6861       15.59469  241.9465 3.600409  246.2426 3.166529  -4.296021      4.794773 
1 1 1 6  12 7  o 164.0340 1.540585  269.1542       5.053889  270.5610       7.191947  267.7819       7.103432  164.4572 2.186571  163.6108 2.170832  0.8463898      3.081169 
1 1 1 6  12 8  o 110.4148 1.145092  121.9607       2.528468  121.0561       3.591722  122.8495       3.560076  110.0086 1.632474  110.8210 1.606228  -0.8124466     2.290183 
1 1 1 6  12 9  o 136.6826 1.338389  186.8190       3.657034  190.6948       5.269029  183.2166       5.079812  138.0489 1.908393  135.3164 1.877013  2.732483       2.676778 
1 1 1 6  12 10 o 66.75503 1.153158  44.58638       1.521604  44.56197       2.004330  44.61958       2.337671  66.73670 1.501670  66.77335 1.750452  -0.3665161E-01 2.306316 
1 1 1 6  12 11 o 143.0103 1.519897  204.7534       4.297344  205.2026       6.599073  204.4227       5.662576  143.1311 2.305254  142.8896 1.981452  0.2415619      3.039794 
1 1 1 6  12 12 o 80.94975 1.106413  65.54938       1.790548  67.09246       2.577647  64.11050       2.489107  81.86929 1.574245  80.03021 1.555105  1.839081       2.212826 
1 1 1 6  12 13 o 85.65099 1.266129  73.19781       2.149351  71.47910       2.839469  75.50401       3.289151  84.48616 1.680434  86.81581 1.894327  -2.329651      2.532259 
1 1 1 6  12 14 o 37.10612 1.847372  13.90488       1.362914  15.00947       1.882349  12.68769       1.975959  38.67402 2.433609  35.53821 2.780049  3.135811       3.694743 
1 1 1 6  12 15 o 62.28868 1.411903  38.92296       1.758640  38.87722       2.508413  38.96718       2.466307  62.25089 2.014761  62.32646 1.978539  -0.7556915E-01 2.823805 
1 1 1 6  12 16 o 105.2645 1.365347  111.3629       2.874372  110.9040       4.074516  111.8175       4.055502  105.0463 1.939391  105.4827 1.922355  -0.4363708     2.730693 
1 1 1 6  12 17 o 50.24540 2.208887  25.94074       2.074534  26.36057       2.533252  25.08589       3.614761  51.03955 2.481656  49.45124 3.654874  1.588306       4.417774 
1 1 1 6  12 18 o 16.00519 3.976383  2.632489       1.592100  3.129153       2.199916  2.086277       2.307040  16.95518 5.591710  15.05520 5.655022  1.899979       7.952766 
1 1 1 6  12 19 o 23.64046 5.046518  6.597646       2.535747  9.271884       4.202739  5.066854       3.179731  26.82538 7.528352  20.45554 6.722596  6.369835       10.09304 
1 1 1 6  12 20 o 17.95368 4.621027  3.861873       2.096607  5.929640       3.518471  2.723402       2.610743  20.45506 7.065685  15.45230 5.957485  5.002760       9.242053 
1 1 1 6  12 21 o 13.02724 4.138233  1.075940       2.175949  0.8475057      3.778640  1.189273       2.661543  13.41514 6.154935  12.63933 5.533234  0.7758160      8.276466 
1 1 1 6  13 0  o 356.3698 4.553833  1272.005       32.41455  1247.180       44.92997  1298.953       46.80999  352.7512 6.373153  359.9884 6.506344  0.000000       0.000000 
1 1 1 6  13 1  o 225.9485 2.211754  510.9344       9.893931  510.2091       15.09766  511.4803       13.09858  225.7979 3.343181  226.0990 2.896646  -0.3011322     4.423508 
1 1 1 6  13 2  o 157.0941 1.655362  246.6447       5.197629  240.9211       7.195784  252.8886       7.515767  155.1907 2.318368  158.9975 2.363487  -3.806717      3.310725 
1 1 1 6  13 3  o 162.8506 1.607920  265.8312       5.193805  260.8722       7.827350  269.7323       6.942330  161.4874 2.423517  164.2137 2.113810  -2.726212      3.215840 
1 1 1 6  13 4  o 357.5829 3.486102  1282.759       24.74676  1259.889       37.15859  1300.988       33.17383  354.6826 5.238288  360.4831 4.601302  -5.800476      6.972205 
1 1 1 6  13 5  o 133.3121 1.671185  163.2883       4.022629  146.5334       4.663057  212.0284       7.953231  121.0397 1.926252  145.5845 2.731482  -24.54489      3.342371 
1 1 1 6  13 6  o 178.4828 1.784329  318.9889       6.312497  320.9092       8.398405  316.4953       9.570415  179.1061 2.344534  177.8596 2.690442  1.246521       3.568658 
1 1 1 6  13 7  o 63.12272 1.122228  40.01340       1.409780  35.70231       2.004720  44.23124       1.982917  59.74473 1.677738  66.50070 1.490900  -6.755970      2.244457 
1 1 1 6  13 8  o 315.3342 2.864861  996.3917       18.06757  998.9966       25.62288  993.8157       25.48053  315.7431 4.057552  314.9252 4.045488  0.8178711      5.729721 
1 1 1 6  13 9  o 108.0263 1.146891  116.6669       2.476615  119.3163       3.572789  114.2163       3.436133  109.2056 1.635809  106.8470 1.607968  2.358528       2.293781 
1 1 1 6  13 10 o 112.5731 1.285056  127.2535       2.878784  131.7373       3.922757  122.0204       4.237916  114.7346 1.709491  110.4116 1.919144  4.322990       2.570112 
1 1 1 6  13 11 o 202.8900 2.045094  412.6916       8.210480  413.2039       12.56232  412.3095       10.84812  202.9602 3.094773  202.8197 2.674325  0.1405029      4.090188 
1 1 1 6  13 12 o 67.70499 1.129514  45.81230       1.528181  48.25943       2.211786  43.57701       2.113886  69.43233 1.592764  65.97763 1.601972  3.454704       2.259028 
1 1 1 6  13 13 o 47.00475 1.483468  22.13950       1.394402  21.61868       1.961721  22.67136       1.982406  46.44540 2.111857  47.56410 2.083931  -1.118694      2.966936 
1 1 1 6  13 14 o 14.04826 3.621106  1.630022       1.314258  1.533751       1.751292  1.754140       1.988508  13.59728 4.955760  14.49925 5.281106  -0.9019680     7.242213 
1 1 1 6  13 15 o 71.96136 1.322802  51.54282       1.894896  47.83619       2.534179  56.24332       2.853775  69.05470 1.834907  74.86804 1.905870  -5.813347      2.645605 
1 1 1 6  13 16 o 79.01083 1.607882  63.68290       2.436839  60.28888       4.007557  65.67397       3.069491  77.22082 2.594869  80.80084 1.899418  -3.580025      3.215763 
1 1 1 6  13 17 o 65.61227 1.569838  43.43864       2.056271  44.18077       3.010541  42.78966       2.815281  66.12023 2.276565  65.10431 2.162131  1.015923       3.139675 
1 1 1 6  13 18 o 13.00121 3.710247  0.7062819      1.586927  2.264070       2.236859  -0.8722790     2.251724  15.24485 5.596434  10.75758 4.872747  4.487269       7.420495 
1 1 1 6  13 19 f 20.63521 4.724220  5.263151       2.304980  3.596265       3.648991  6.369853       2.973276  18.32613 7.047790  22.94429 6.292985  -4.618164      9.448440 
1 1 1 6  13 20 o 11.09966 3.639411  -1.053001      1.916162  -0.1838043     2.926398  -1.705356      2.535226  12.10461 5.506050  10.09471 4.760742  2.009899       7.278822 
1 1 1 6  13 21 o 25.06185 4.327515  9.497433       2.231747  7.493476       3.619955  10.72612       2.834521  20.87776 7.171176  29.24594 4.846007  -8.368181      8.655030 
1 1 1 6  14 0  o 249.8423 4.535015  624.8655       22.58835  648.1606       33.14113  604.6546       30.86925  254.1757 6.528880  245.5089 6.295964  0.000000       0.000000 
1 1 1 6  14 1  o 216.2319 2.262027  467.1983       9.771955  454.6037       13.44873  481.2848       14.22302  213.1508 3.154744  219.3129 3.242631  -6.162125      4.524055 
1 1 1 6  14 2  o 101.8210 1.035005  103.2839       2.077319  101.3745       2.705188  106.0279       3.242936  100.6796 1.343464  102.9624 1.574816  -2.282776      2.070010 
1 1 1 6  14 3  o 151.2525 1.500511  229.2945       4.517829  234.0232       6.135982  223.6960       6.676541  152.9610 2.005734  149.5439 2.232301  3.417068       3.001022 
1 1 1 6  14 4  f 450.6607 4.208788  2028.559       36.56920  2057.319       60.56030  2012.055       45.87783  453.0612 6.683457  448.2602 5.117321  4.801025       8.417576 
1 1 1 6  14 5  o 154.7018 1.557553  237.7971       4.737542  231.0676       6.119948  247.8600       7.483732  151.9922 2.013244  157.4113 2.377126  -5.419113      3.115105 
1 1 1 6  14 6  o 266.1387 2.611111  709.1288       13.76267  709.6384       18.23783  708.4548       20.97456  266.2694 3.424695  266.0080 3.942468  0.2614441      5.222221 
1 1 1 6  14 7  o 354.9744 3.473336  1264.276       24.43969  1271.640       32.52130  1254.722       37.04469  356.2224 4.564746  353.7264 5.236349  2.496002       6.946672 
1 1 1 6  14 8  o 88.48749 1.289551  79.52618       2.148042  74.75297       3.672193  82.00890       2.648404  86.43067 2.124357  90.54430 1.462491  -4.113625      2.579103 
1 1 1 6  14 9  o 109.9481 1.325297  120.9710       2.914211  121.5414       4.114146  120.3966       4.128526  110.2085 1.866528  109.6877 1.881947  0.5208435      2.650594 
1 1 1 6  14 10 o 86.30669 1.136543  74.38494       1.936288  73.61095       2.535254  75.46840       2.999588  85.77333 1.477880  86.84006 1.727076  -1.066727      2.273086 
1 1 1 6  14 11 o 23.02750 2.486289  5.441882       1.086387  7.117773       1.577800  3.931095       1.498065  26.63758 2.961604  19.41742 3.994424  7.220167       4.972577 
1 1 1 6  14 12 o 153.4488 1.757018  236.0734       5.390483  238.4079       7.738029  233.8725       7.513517  154.1813 2.509392  152.7163 2.459959  1.464996       3.514036 
1 1 1 6  14 13 o 98.36349 1.312262  96.97029       2.555457  97.19551       3.384171  96.67150       3.897972  98.50948 1.717688  98.21750 1.984358  0.2919846      2.624524 
1 1 1 6  14 14 o 91.54179 1.616923  81.84943       2.641983  89.03288       5.142613  79.27367       3.079435  94.13297 2.731568  88.95060 1.730980  5.182373       3.233846 
1 1 1 6  14 15 o 34.17801 2.109756  11.90582       1.428857  13.34773       1.984276  10.35294       2.059224  36.37514 2.727517  31.98088 3.219462  4.394257       4.219512 
1 1 1 6  14 16 o 30.00361 2.413632  9.222932       1.431140  9.336631       1.891935  9.070851       2.188088  30.27340 3.124748  29.73382 3.679461  0.5395832      4.827264 
1 1 1 6  14 17 o 41.11903 2.091454  17.29971       1.713604  18.28814       2.372685  16.22202       2.477517  42.39260 2.798466  39.84546 3.108909  2.547150       4.182909 
1 1 1 6  14 18 o 35.22520 2.834965  13.66316       1.828259  14.74142       2.243624  11.53220       3.154099  37.81099 2.966894  32.63942 4.831733  5.171570       5.669930 
1 1 1 6  14 19 o 17.44633 4.619164  3.285383       2.226436  2.007770       3.450763  4.196529       2.914134  16.04713 6.627844  18.84553 6.435713  -2.798403      9.238329 
1 1 1 6  14 20 o 13.61919 4.003935  1.183118       1.873821  3.337187       2.842894  -0.4715834     2.491672  16.18632 6.221655  11.05206 5.041528  5.134260       8.007871 
1 1 1 6  14 21 o 12.04003 5.407303  0.000000       0.000000  ?              ?         0.6915245      2.715057  ?        ?         12.04003 5.407303  ?              ?        
1 1 1 6  15 0  o 109.0282 1.443312  119.0099       3.144763  119.3619       4.454319  118.6601       4.440446  109.1891 2.041319  108.8673 2.040985  0.000000       0.000000 
1 1 1 6  15 1  o 424.0202 4.147589  1791.561       34.54490  1852.955       54.64335  1750.689       44.58472  429.9661 6.354379  418.0743 5.332153  11.89175       8.295178 
1 1 1 6  15 2  o 391.6091 4.178386  1538.505       29.63569  1541.228       35.13906  1531.797       55.15537  392.3692 4.477806  390.8490 7.055841  1.520264       8.356772 
1 1 1 6  15 3  o 311.2146 2.811005  969.2648       17.49566  962.9511       24.59509  975.7327       24.89278  310.1894 3.964528  312.2399 3.986164  -2.050476      5.622009 
1 1 1 6  15 4  o 216.9332 2.282215  470.7896       9.899929  473.9932       14.15719  467.7240       13.84912  217.6544 3.252218  216.2120 3.202671  1.442413       4.564430 
1 1 1 6  15 5  o 184.1635 2.407656  322.7650       8.529458  400.7396       14.70534  283.2321       10.47074  200.0895 3.674691  168.2376 3.111892  31.85197       4.815312 
1 1 1 6  15 6  o 285.4657 2.595428  815.5417       14.81494  825.6594       21.21698  805.9150       20.69573  287.1911 3.693877  283.7403 3.646950  3.450867       5.190855 
1 1 1 6  15 7  o 201.6743 2.001817  407.5889       8.008464  403.3393       12.09133  410.9100       10.68919  200.7240 3.011930  202.6247 2.637682  -1.900681      4.003634 
1 1 1 6  15 8  o 357.8830 3.505949  1288.541       24.91098  1305.986       33.40271  1266.680       37.39291  360.7143 4.630079  355.0516 5.265840  5.662659       7.011897 
1 1 1 6  15 9  o 39.10959 1.412745  15.37079       1.087249  14.95646       1.684331  15.66675       1.423561  38.65259 2.178807  39.56659 1.798943  -0.9140015     2.825491 
1 1 1 6  15 10 o 210.9871 2.382543  450.1564       9.610809  459.0591       12.01462  434.3375       16.01540  214.0126 2.806989  207.9616 3.850567  6.051025       4.765087 
1 1 1 6  15 11 f 135.5655 1.464946  184.3762       3.935057  181.9207       5.965484  186.2676       5.235685  134.7492 2.213552  136.3819 1.919495  -1.632690      2.929893 
1 1 1 6  15 12 o 166.3348 1.611939  277.3566       5.361831  274.2251       7.514331  280.6047       7.653122  165.3800 2.271838  167.2896 2.287387  -1.909637      3.223878 
1 1 1 6  15 13 o 121.1653 1.325885  147.1232       3.212935  147.6291       4.531636  146.6118       4.556015  121.3759 1.866778  120.9548 1.883355  0.4211502      2.651770 
1 1 1 6  15 14 o 81.75267 1.402331  66.71938       2.253899  65.41586       2.916698  68.65164       3.551113  80.78568 1.805207  82.71966 2.146474  -1.933983      2.804661 
1 1 1 6  15 15 o 82.62493 1.631205  69.24824       2.528100  70.28968       3.093772  67.15520       4.385908  83.66325 1.848943  81.58662 2.687884  2.076630       3.262409 
1 1 1 6  15 16 o 83.02236 1.355180  69.37712       2.250017  70.47180       3.205334  68.31375       3.159178  83.66817 1.915504  82.37656 1.917523  1.291611       2.710359 
1 1 1 6  15 17 o 55.79297 1.672640  31.52232       1.864697  31.62871       2.697662  31.42497       2.580404  55.86842 2.414300  55.71752 2.315612  0.1508942      3.345281 
1 1 1 6  15 18 o 25.12019 3.714022  7.639360       1.689497  8.509106       2.026452  5.656624       3.059660  28.49414 3.555911  21.74624 6.521605  6.747900       7.428044 
1 1 1 6  15 19 o 17.15504 4.720175  3.057768       2.355001  2.067953       3.300118  4.084859       3.361683  15.75847 6.491442  18.55160 6.854299  -2.793129      9.440351 
1 1 1 6  15 20 o 12.52185 3.834109  0.2353943      1.976711  -2.982592      2.990250  2.733090       2.634421  10.03573 4.854692  15.00798 5.935785  -4.972255      7.668219 
1 1 1 6  16 0  o 269.7824 4.893330  728.6499       26.32240  756.2253       38.56099  704.5891       36.01978  274.5471 7.032884  265.0177 6.805676  0.000000       0.000000 
1 1 1 6  16 1  o 258.1240 2.697391  665.8779       13.90985  685.2061       20.25163  648.6161       19.13853  261.6623 3.869804  254.5857 3.758761  7.076630       5.394782 
1 1 1 6  16 2  o 276.6560 2.701732  766.2659       14.80973  768.2753       19.66233  763.6313       22.51444  277.0894 3.548013  276.2225 4.075417  0.8668823      5.403463 
1 1 1 6  16 3  o 92.55544 1.762132  0.000000       0.000000  ?              ?         85.67878       3.261899  ?        ?         92.55544 1.762132  ?              ?        
1 1 1 6  16 4  f 316.8617 2.867983  1005.007       18.17414  1010.354       25.85853  999.7874       25.54851  317.6934 4.069731  316.0300 4.042102  1.663330       5.735965 
1 1 1 6  16 5  o 175.8588 1.988949  311.4246       6.645357  303.0708       11.25387  315.8968       8.234221  174.0194 3.233511  177.6982 2.316912  -3.678787      3.977898 
1 1 1 6  16 6  o 191.2090 1.764979  365.7891       6.748728  368.7920       9.636194  362.8984       9.454679  191.9784 2.509708  190.4396 2.482331  1.538849       3.529957 
1 1 1 6  16 7  o 144.0230 1.497890  207.6295       4.263080  207.0721       6.550441  208.0390       5.614913  143.8483 2.276857  144.1977 1.946950  -0.3493805     2.995779 
1 1 1 6  16 8  o 261.4452 2.939443  680.9778       14.35835  672.6135       17.38336  698.9367       25.47181  259.0803 3.354820  263.8101 4.827679  -4.729797      5.878886 
1 1 1 6  16 9  o 35.71917 1.326966  12.75901       0.9473399 13.05793       1.370072  12.48516       1.311339  36.11937 1.896589  35.31898 1.856423  0.8003845      2.653932 
1 1 1 6  16 10 f 85.19109 1.263237  72.17569       2.060348  71.04440       2.556662  74.27143       3.479809  84.25706 1.517180  86.12511 2.020206  -1.868050      2.526473 
1 1 1 6  16 11 o 49.63757 1.296562  24.36329       1.273904  26.76585       1.979271  22.66417       1.664488  51.69757 1.914279  47.57758 1.749236  4.119987       2.593124 
1 1 1 6  16 12 o 23.93562 2.347131  5.702651       1.117642  5.025596       1.500698  6.545872       1.674758  22.35495 3.356523  25.51628 3.281744  -3.161329      4.694261 
1 1 1 6  16 13 o 141.6711 1.450073  201.1837       4.108239  202.1181       5.858090  200.2794       5.762931  141.9927 2.062814  141.3494 2.038541  0.6432495      2.900147 
1 1 1 6  16 14 o 115.6075 1.589632  135.1844       3.520659  137.7637       4.411474  130.6599       5.842772  117.2071 1.881915  114.0078 2.562443  3.199211       3.179264 
1 1 1 6  16 15 o 74.74779 1.580807  56.62693       2.251802  54.77452       3.780469  57.64553       2.803361  73.72398 2.563934  75.77159 1.849876  -2.047607      3.161613 
1 1 1 6  16 16 o 24.84397 3.379590  7.249307       1.551096  9.099599       1.973900  4.262415       2.507928  29.86601 3.304594  19.82193 5.896285  10.04408       6.759180 
1 1 1 6  16 17 o 29.48008 3.475613  9.132028       1.865165  9.873274       3.322924  8.791068       2.253673  29.83427 5.775081  29.12590 3.868848  0.7083702      6.951226 
1 1 1 6  16 18 o 28.03918 4.497167  9.631299       2.495081  7.680174       3.916383  10.96424       3.237040  24.62273 7.377182  31.45563 5.145407  -6.832901      8.994333 
1 1 1 6  16 19 o 23.65037 4.769865  7.298460       2.405560  5.795506       3.334200  8.930145       3.474060  20.97899 6.883949  26.32174 6.604369  -5.342754      9.539730 
1 1 1 6  16 20 o 13.19532 3.823365  1.266741       1.946854  -3.148967      3.195418  3.873501       2.455150  10.03175 4.892197  16.35888 5.876981  -6.327135      7.646731 
1 1 1 6  17 0  o 54.76347 1.169717  28.25442       1.121105  26.47900       1.285494  33.89491       2.291278  51.41106 1.251859  58.11588 1.976309  0.000000       0.000000 
1 1 1 6  17 1  o 308.9321 2.789788  954.9853       17.23473  964.3669       24.62025  945.9705       24.13419  310.4184 3.965656  307.4458 3.924951  2.972565       5.579576 
1 1 1 6  17 2  o 173.6217 1.637243  301.5522       5.514458  301.6187       6.994694  301.4432       8.963802  173.6530 2.013986  173.5904 2.581883  0.6259155E-01  3.274487 
1 1 1 6  17 3  o 140.2603 1.605022  194.8712       4.170359  201.8736       7.535711  191.7798       5.006991  142.0504 2.652478  138.4702 1.807968  3.580231       3.210045 
1 1 1 6  17 4  o 453.3836 4.428854  2065.992       39.89715  2100.515       53.70230  2023.462       59.60430  457.7038 5.866490  449.0634 6.636513  8.640411       8.857709 
1 1 1 6  17 5  o 530.7510 4.960063  2826.876       50.92379  2835.552       83.41997  2821.723       64.29332  531.1224 7.853177  530.3796 6.061067  0.7427979      9.920127 
1 1 1 6  17 6  o 177.4764 1.779495  315.5055       6.255445  313.1358       9.512809  317.3109       8.303133  176.8791 2.689071  178.0737 2.331375  -1.194595      3.558990 
1 1 1 6  17 7  o 141.9186 1.468565  202.1948       4.139484  195.7155       6.174807  207.4835       5.578703  139.8404 2.207806  143.9969 1.937092  -4.156540      2.937130 
1 1 1 6  17 8  o 269.2634 2.458775  726.8266       13.24084  724.0807       18.64823  729.6185       18.80349  268.7520 3.469412  269.7747 3.485035  -1.022705      4.917549 
1 1 1 6  17 9  o 257.3353 2.357350  663.6116       12.12556  677.3447       17.51001  650.9579       16.80780  259.8839 3.368814  254.7867 3.298405  5.097198       4.714699 
1 1 1 6  17 10 o 185.3508 1.880168  344.8114       6.910299  347.6650       9.212090  341.1394       10.44979  186.2596 2.472917  184.4421 2.832810  1.817474       3.760336 
1 1 1 6  17 11 f 62.18403 1.563841  39.17273       1.686827  37.89907       3.336660  39.61000       1.955060  61.46441 2.714302  62.90365 1.554011  -1.439243      3.127681 
1 1 1 6  17 12 o 143.5594 1.661671  206.6557       4.770817  205.8554       6.766123  207.4470       6.727948  143.2812 2.361135  143.8377 2.338729  -0.5565338     3.323343 
1 1 1 6  17 13 o 147.3758 1.599462  217.8124       4.671183  218.4658       7.107924  217.3158       6.197389  147.5388 2.408832  147.2128 2.104908  0.3259888      3.198924 
1 1 1 6  17 14 f 83.73089 1.466529  70.33529       2.355335  70.27701       2.940416  70.43963       3.934499  83.72457 1.756005  83.73721 2.349313  -0.1263428E-01 2.933058 
1 1 1 6  17 15 o 100.6701 1.329359  101.7704       2.675786  99.39845       3.731397  104.2813       3.839170  99.46430 1.875747  101.8759 1.884240  -2.411552      2.658719 
1 1 1 6  17 16 o 12.38385 3.564272  0.7277326      1.400495  1.361932       1.749689  -0.4030692     2.336368  13.03400 4.918259  11.73369 5.160123  1.300313       7.128544 
1 1 1 6  17 17 o 17.01826 3.694260  3.001753       1.425097  1.836471       1.915299  4.447013       2.133016  14.10675 5.178582  19.92978 5.269964  -5.823031      7.388520 
1 1 1 6  17 18 o 56.69910 2.456716  35.11201       2.661030  25.56541       3.956197  42.99965       3.596060  48.88404 4.046512  64.51414 2.787032  -15.63010      4.913431 
1 1 1 6  17 19 f 18.31764 4.745666  4.197443       2.304722  3.116988       3.210125  5.346838       3.310952  16.62600 6.559727  20.00928 6.859690  -3.383284      9.491331 
1 1 1 6  17 20 f 38.27756 3.465837  17.92962       2.486761  17.84824       4.242209  17.97222       3.069431  36.87344 5.752392  39.68168 3.867567  -2.808239      6.931673 
1 1 1 6  18 0  o 316.3613 4.050604  1002.708       25.60859  1011.020       36.47478  994.6283       35.96270  317.6534 5.745482  315.0691 5.711304  0.000000       0.000000 
1 1 1 6  18 1  o 393.0240 3.834559  1546.768       29.81449  1542.486       39.34654  1552.541       45.68883  392.4379 5.013092  393.6103 5.803816  -1.172394      7.669118 
1 1 1 6  18 2  o 207.7189 1.798301  430.1229       7.396552  421.1013       9.747357  442.3695       11.35672  205.1664 2.375476  210.2714 2.700491  -5.104965      3.596601 
1 1 1 6  18 3  o 223.2714 2.191472  499.3902       9.709014  503.1016       12.97005  494.6597       14.64287  224.2267 2.892174  222.3162 3.293255  1.910522       4.382944 
1 1 1 6  18 4  f 54.56230 0.8105257 29.53258       0.8638360 30.87115       1.392841  28.69588       1.101205  55.55833 1.253495  53.56628 1.027890  1.992046       1.621051 
1 1 1 6  18 5  o 58.12675 1.026668  34.26916       1.059267  32.76375       2.016626  34.84277       1.244823  57.22948 1.761877  59.02401 1.054506  -1.794529      2.053337 
1 1 1 6  18 6  o 29.27255 1.522896  8.839600       0.8600691 7.360569       1.338004  9.881040       1.122756  27.11831 2.466974  31.42680 1.786304  -4.308483      3.045791 
1 1 1 6  18 7  o 38.44102 1.247336  14.64526       0.9528594 13.61186       1.263556  16.00776       1.450873  36.88437 1.712862  39.99767 1.813697  -3.113304      2.494672 
1 1 1 6  18 8  o 98.94265 1.242708  98.19514       2.359210  97.17889       3.927308  98.76892       2.951005  98.53024 1.992945  99.35506 1.485081  -0.8248138     2.485417 
1 1 1 6  18 9  o 122.6558 1.237505  150.5259       3.034402  152.4445       4.367471  148.7356       4.218966  123.4098 1.769499  121.9018 1.730477  1.507950       2.475011 
1 1 1 6  18 10 o 86.72906 1.143412  75.21733       1.966144  74.70489       2.609848  75.88985       2.989818  86.39348 1.510443  87.06464 1.717011  -0.6711578     2.286824 
1 1 1 6  18 11 o 19.11040 3.209571  3.726593       1.181910  3.355118       1.492258  4.351854       1.936021  17.88137 4.232977  20.33943 4.825690  -2.458063      6.419142 
1 1 1 6  18 12 o 35.12311 1.791950  12.40278       1.256590  13.02851       1.759334  11.75114       1.795387  36.03362 2.441240  34.21260 2.623868  1.821018       3.583899 
1 1 1 6  18 13 o 71.73080 1.296063  51.65666       1.845310  50.78149       2.773333  52.35194       2.471921  71.17464 1.948259  72.28698 1.709797  -1.112343      2.592127 
1 1 1 6  18 14 o 113.3895 1.589759  129.7255       3.446983  130.7683       4.297081  127.8434       5.772897  114.1266 1.882594  112.6525 2.562258  1.474091       3.179517 
1 1 1 6  18 15 o 11.74547 3.456940  0.2570044      1.339896  -0.3617197     1.748782  1.136564       2.085066  10.15373 4.464828  13.33720 5.278925  -3.183474      6.913880 
1 1 1 6  18 16 o 36.76301 2.019880  13.64640       1.475164  12.97655       1.957160  14.52749       2.244659  35.75029 2.737265  37.77573 2.971034  -2.025440      4.039760 
1 1 1 6  18 17 o 28.47815 3.064538  8.939745       1.625244  9.641917       2.081722  7.843662       2.600893  30.44716 3.418580  26.50913 5.087129  3.938034       6.129076 
1 1 1 6  18 18 o 34.97808 3.213445  13.35080       2.237900  12.29149       3.212085  14.35004       3.119676  33.46242 4.799541  36.49374 4.274263  -3.031319      6.426890 
1 1 1 6  18 19 o 12.10745 3.771116  0.3273928      1.775709  0.4209184      2.468534  0.2271046      2.556223  12.13997 5.321620  12.07493 5.344680  0.6503677E-01  7.542231 
1 1 1 6  18 20 o 14.24797 4.330654  1.644527       2.569644  -4.411787      4.749933  4.150373       3.055347  11.74008 5.782876  16.75587 6.447991  -5.015800      8.661307 
1 1 1 6  19 0  o 59.56334 1.498073  35.40114       1.773260  33.13462       2.387028  38.19225       2.648902  57.44478 2.083657  61.68190 2.152966  0.000000       0.000000 
1 1 1 6  19 1  f 126.9712 1.274989  161.4480       3.210297  159.7670       4.854029  162.7550       4.280044  126.3809 1.920396  127.5616 1.677638  -1.180664      2.549979 
1 1 1 6  19 2  o 223.7991 2.487418  502.9069       10.55765  506.3409       13.03125  496.3470       18.01087  224.9484 2.896497  222.6498 4.044663  2.298553       4.974836 
1 1 1 6  19 3  o 175.2226 1.610743  307.1092       5.643409  309.3774       8.082506  304.9514       7.883196  175.8531 2.298085  174.5920 2.257605  1.261108       3.221487 
1 1 1 6  19 4  o 98.44836 1.546988  93.67147       2.338933  102.1832       5.634600  91.89950       2.570891  101.0421 2.788244  95.85465 1.341036  5.187424       3.093976 
1 1 1 6  19 5  o 122.4647 1.368705  149.7367       3.348774  142.8908       4.610035  157.3848       4.872631  119.5076 1.928763  125.4219 1.942497  -5.914276      2.737411 
1 1 1 6  19 6  o 171.9968 1.656362  295.1931       5.481484  299.4719       9.122635  292.7754       6.857432  172.9470 2.637407  171.0465 2.004552  1.900528       3.312725 
1 1 1 6  19 7  o 73.26384 1.476455  53.79988       2.158055  49.30319       3.045253  58.33635       3.058694  70.18159 2.169553  76.34610 2.003176  -6.164513      2.952909 
1 1 1 6  19 8  o 125.0942 1.326360  156.9803       3.297143  153.2871       4.918799  159.9939       4.443129  123.7483 1.987421  126.4401 1.757010  -2.691803      2.652721 
1 1 1 6  19 9  o 48.31436 1.443523  21.66223       1.289296  27.92127       2.438371  19.23323       1.519006  52.79454 2.309302  43.83418 1.732673  8.960361       2.887046 
1 1 1 6  19 10 o 124.3343 1.264353  154.6778       3.141992  157.7593       4.542371  151.8508       4.350717  125.5188 1.809438  123.1497 1.766434  2.369057       2.528706 
1 1 1 6  19 11 o 75.30038 1.187056  56.62279       1.764538  55.81638       2.308727  57.75552       2.736261  74.66557 1.546045  75.93519 1.801708  -1.269623      2.374112 
1 1 1 6  19 12 o 12.07736 3.287887  0.7565598      1.230856  1.865612       1.536957  -1.226635      2.055267  13.97668 4.673823  10.17804 4.625601  3.798637       6.575774 
1 1 1 6  19 13 o 114.5765 1.299065  131.5735       2.976056  133.2859       4.267939  129.9529       4.152012  115.2997 1.850803  113.8533 1.823405  1.446396       2.598130 
1 1 1 6  19 14 o 91.02965 1.571755  83.26996       2.850603  84.45712       4.233146  82.28494       3.855930  91.60045 2.310658  90.45884 2.131317  1.141609       3.143510 
1 1 1 6  19 15 o 21.53466 3.323617  5.324101       1.426492  7.018237       1.862170  2.918066       2.219199  26.18419 3.555906  16.88514 5.616160  9.299047       6.647234 
1 1 1 6  19 16 o 74.36195 1.357501  55.62943       2.015961  53.39882       2.760910  58.17695       2.950526  72.77634 1.896846  75.94755 1.942476  -3.171204      2.715002 
1 1 1 6  19 17 o 29.78833 3.393843  10.40414       1.652194  11.17545       1.930099  8.289235       3.196035  32.93254 2.930383  26.64412 6.122544  6.288420       6.787687 
1 1 1 6  19 18 o 72.73864 2.051892  54.18938       2.961124  45.76963       3.968944  64.75979       4.447043  66.36353 2.990305  79.11375 2.810538  -12.75021      4.103785 
1 1 1 6  19 19 o 12.53247 3.692388  1.161316       1.529853  0.6250423      2.026703  1.871599       2.332451  11.41049 4.910032  13.65446 5.516022  -2.243971      7.384776 
1 1 1 6  19 20 f 13.95246 4.428454  1.829628       2.318846  1.574909       4.960828  1.900842       2.623041  14.54040 6.810639  13.36452 5.662158  1.175879       8.856909 
1 1 1 6  20 0  o 23.58955 1.336504  5.483020       0.6101944 4.326236       0.7889047 7.205643       0.9627061 20.52304 1.954826  26.65606 1.823081  0.000000       0.000000 
1 1 1 6  20 1  o 295.6266 2.672013  874.9893       15.79835  874.3622       22.33157  875.6177       22.35293  295.5206 3.778345  295.7326 3.779248  -0.2120056     5.344025 
1 1 1 6  20 2  o 245.6479 2.226422  603.7382       10.93472  594.3417       15.22981  613.7357       15.70941  243.6777 3.124990  247.6180 3.172106  -3.940308      4.452845 
1 1 1 6  20 3  o 120.9683 1.254667  146.6615       3.025269  150.1442       4.141217  142.6759       4.430135  122.5132 1.690110  119.4234 1.854802  3.089828       2.509335 
1 1 1 6  20 4  o 182.2478 2.155825  334.5387       7.790627  314.9192       11.60325  350.6431       10.51254  177.3366 3.271533  187.1590 2.808453  -9.822388      4.311651 
1 1 1 6  20 5  o 180.5464 2.162871  317.1370       7.394327  355.1525       13.02002  299.0385       8.983685  188.2643 3.457911  172.8284 2.599018  15.43587       4.325742 
1 1 1 6  20 6  o 58.81912 0.8507959 34.57848       1.000310  33.80462       1.386875  35.41759       1.444167  58.13388 1.192829  59.50436 1.213497  -1.370476      1.701592 
1 1 1 6  20 7  o 51.55508 1.002180  26.61263       1.027930  26.39498       1.531015  26.79128       1.387050  51.36162 1.490427  51.74855 1.340182  -0.3869286     2.004360 
1 1 1 6  20 8  o 22.69152 1.785056  5.201438       0.8001606 4.268982       1.131992  6.132599       1.131205  20.63830 2.742454  24.74474 2.285748  -4.106445      3.570112 
1 1 1 6  20 9  o 158.2142 1.624068  250.5637       5.091578  248.9586       6.746971  252.6870       7.759996  157.6472 2.139896  158.7813 2.443611  -1.134171      3.248136 
1 1 1 6  20 10 o 100.4864 1.369660  101.5452       2.621278  99.83676       4.427473  102.4672       3.252599  99.80632 2.218032  101.1664 1.607549  -1.360115      2.739321 
1 1 1 6  20 11 o 43.13838 1.441625  18.41347       1.226800  17.32536       1.589193  20.01822       1.929943  41.58635 1.910715  44.69041 2.159237  -3.104057      2.883251 
1 1 1 6  20 12 o 58.63244 1.248821  34.43484       1.464230  34.99715       2.091703  33.89452       2.050383  59.10146 1.769587  58.16341 1.762605  0.9380455      2.497642 
1 1 1 6  20 13 o 57.85685 1.348775  33.55777       1.558775  35.90856       2.229831  31.31107       2.179899  59.84155 1.863113  55.87215 1.950792  3.969391       2.697550 
1 1 1 6  20 14 o 61.36666 1.894825  37.28368       2.024779  36.58184       2.334900  39.41185       4.065869  60.34837 1.934518  62.38496 3.258693  -2.036591      3.789649 
1 1 1 6  20 15 o 88.51922 1.325386  78.84649       2.345689  78.22562       3.270726  79.50404       3.365933  88.16637 1.854860  88.87206 1.893696  -0.7056885     2.650772 
1 1 1 6  20 16 o 20.46072 3.522243  4.559099       1.417284  4.336907       1.866002  4.862042       2.178855  19.92826 4.743681  20.99318 5.207905  -1.064919      7.044486 
1 1 1 6  20 17 o 29.63813 3.895818  9.967690       2.242788  7.953630       3.117058  12.12967       3.229493  25.94429 6.102544  33.33198 4.844436  -7.387688      7.791637 
1 1 1 6  20 18 o 17.13551 4.465028  3.066497       2.123073  1.269143       2.969306  4.946476       3.036789  14.34629 6.048492  19.92474 6.569752  -5.578453      8.930056 
1 1 1 6  20 19 o 22.82387 4.119086  6.253870       1.820911  4.661434       2.212969  9.592481       3.204255  18.90245 5.514847  26.74529 6.119962  -7.842838      8.238172 
1 1 1 6  21 0  o 144.5921 1.887013  209.2732       5.450766  206.1123       7.585398  212.6479       7.837897  143.4644 2.645661  145.7199 2.691420  0.000000       0.000000 
1 1 1 6  21 1  o 278.7628 2.522810  778.0863       14.06320  769.8287       19.68302  786.6977       20.10027  277.2543 3.549634  280.2713 3.585860  -3.016998      5.045621 
1 1 1 6  21 2  o 150.6008 1.497662  227.3643       4.478867  230.7440       6.011398  223.1472       6.714996  151.8664 1.979174  149.3352 2.248296  2.531204       2.995324 
1 1 1 6  21 3  o 293.2665 2.656599  861.6914       15.58151  864.5834       22.11964  858.8430       21.95248  293.7537 3.764997  292.7793 3.748982  0.9743958      5.313198 
1 1 1 6  21 4  o 206.9872 1.893069  428.9104       7.836366  424.8215       11.00999  433.1085       11.15604  205.9879 2.672484  207.9865 2.681916  -1.998520      3.786139 
1 1 1 6  21 5  o 186.6918 1.853469  347.8511       6.829219  342.2017       8.925876  355.8274       10.60591  184.8875 2.413867  188.4961 2.813296  -3.608658      3.706938 
1 1 1 6  21 6  o 68.58604 0.8381071 47.16600       1.145790  45.50278       1.672963  48.63543       1.572483  67.44347 1.240271  69.72861 1.127574  -2.285149      1.676214 
1 1 1 6  21 7  o 35.82013 1.121557  13.19620       0.7197782 12.02616       1.332405  13.67836       0.8553203 34.66234 1.921978  36.97792 1.156528  -2.315578      2.243113 
1 1 1 6  21 8  o 107.6067 1.249341  113.8466       2.598603  123.7726       4.342172  108.3079       3.243570  111.1837 1.952702  104.0297 1.558964  7.154015       2.498682 
1 1 1 6  21 9  o 83.77116 1.030389  70.20562       1.725588  71.21156       2.483831  69.26716       2.399075  84.35020 1.472333  83.19212 1.441888  1.158073       2.060778 
1 1 1 6  21 10 o 16.99290 2.944745  3.024637       0.9939721 2.852156       1.382211  3.209358       1.430405  16.49595 4.182018  17.48984 4.146903  -0.9938889     5.889489 
1 1 1 6  21 11 o 113.8573 1.318719  129.9272       2.976357  129.7155       4.517563  130.0895       3.956439  113.7597 1.985573  113.9549 1.735967  -0.1952286     2.637438 
1 1 1 6  21 12 o 40.20985 1.576711  16.22259       1.267704  16.06172       1.806399  16.37870       1.779512  40.01182 2.257332  40.40789 2.201936  -0.3960762     3.153422 
1 1 1 6  21 13 o 25.67317 2.488746  6.586154       1.265968  5.470045       1.693414  8.000219       1.906096  23.22866 3.645096  28.11768 3.389498  -4.889015      4.977491 
1 1 1 6  21 14 o 15.41928 3.625772  2.364308       1.387517  3.315353       1.762793  0.8155869      2.249508  17.61155 4.852206  13.22701 5.388969  4.384545       7.251544 
1 1 1 6  21 15 o 97.29991 1.316946  95.04836       2.559201  90.15039       3.509952  100.6078       3.739452  94.63367 1.854494  99.96616 1.870359  -5.332489      2.633893 
1 1 1 6  21 16 o 37.72075 1.972175  14.64083       1.475388  15.49101       2.001399  13.62890       2.183503  38.99119 2.566475  36.45030 2.995178  2.540886       3.944349 
1 1 1 6  21 17 o 20.20420 4.844905  4.775450       2.302114  4.066618       2.970625  5.841190       3.642521  18.72850 6.490116  21.67990 7.195194  -2.951401      9.689810 
1 1 1 6  21 18 o 38.19296 2.976118  15.84042       2.252862  13.96317       2.957078  18.43731       3.477988  35.58973 4.154397  40.79618 4.262639  -5.206444      5.952235 
1 1 1 6  21 19 o 8.469503 2.927707  -3.090431      1.557899  -4.197557      1.999588  -1.380356      2.485132  7.054534 3.516273  9.884472 4.682063  -2.829938      5.855415 
1 1 1 6  22 0  o 316.1736 4.057510  1000.935       25.59823  969.9384       35.03720  1036.424       37.48986  310.9462 5.638104  321.4011 5.836553  0.000000       0.000000 
1 1 1 6  22 1  o 82.99271 0.8346429 68.80979       1.384152  70.74607       2.009468  67.06168       1.909341  84.10215 1.194659  81.88328 1.165892  2.218872       1.669286 
1 1 1 6  22 2  o 60.76048 0.7065940 36.81704       0.8573285 34.97269       1.173459  38.92862       1.255596  59.13313 0.9922177 62.38783 1.006283  -3.254696      1.413188 
1 1 1 6  22 3  o 174.5277 1.523105  304.4837       5.278741  301.8657       7.042939  307.8398       7.973989  173.6806 2.027554  175.3747 2.273415  -1.694046      3.046210 
1 1 1 6  22 4  o 141.9153 1.332144  201.4729       3.780467  197.1948       5.296446  205.9163       5.397769  140.3799 1.886469  143.4509 1.881400  -3.070999      2.664289 
1 1 1 6  22 5  o 80.32162 0.9627870 64.14011       1.531908  61.79187       2.015402  67.35316       2.357488  78.59329 1.282172  82.04996 1.436618  -3.456665      1.925574 
1 1 1 6  22 6  o 149.3997 1.608384  223.4893       4.805672  223.5110       6.825286  223.4679       6.767575  149.4061 2.284138  149.3934 2.265019  0.1278687E-01  3.216768 
1 1 1 6  22 7  f 148.8008 1.457411  219.4617       4.143332  229.2348       7.054024  214.3139       5.119537  151.2768 2.331496  146.3248 1.749375  4.951981       2.914822 
1 1 1 6  22 8  o 179.4227 1.673432  322.5267       6.004169  316.7572       8.407075  328.5331       8.577856  177.7858 2.364383  181.0596 2.368793  -3.273819      3.346863 
1 1 1 6  22 9  o 96.89853 1.215030  93.70183       2.303452  95.52021       3.675976  92.52622       2.955712  97.65723 1.882081  96.13984 1.537194  1.517387       2.430060 
1 1 1 6  22 10 o 60.56527 2.338843  39.85080       1.833907  40.87904       1.967943  33.06445       5.055715  63.89987 1.539865  57.23066 4.416964  6.669205       4.677686 
1 1 1 6  22 11 o 64.38153 1.183878  41.30532       1.511141  43.07225       2.314111  39.99170       1.995305  65.56997 1.764612  63.19310 1.578736  2.376869       2.367755 
1 1 1 6  22 12 o 60.72564 1.745271  0.000000       0.000000  ?              ?         36.96375       2.119654  ?        ?         60.72564 1.745271  ?              ?        
1 1 1 6  22 13 o 90.08269 1.484573  81.30060       2.616876  82.98016       4.174572  80.21337       3.358709  90.79793 2.298826  89.36745 1.879157  1.430473       2.969146 
1 1 1 6  22 14 o 39.08183 2.797644  17.87646       1.727796  19.78586       1.991737  12.07036       3.473175  44.26635 2.249719  33.89730 5.123085  10.36905       5.595287 
1 1 1 6  22 15 o 24.50547 2.929102  6.117561       1.370940  4.422209       1.786950  8.543033       2.137373  20.21002 4.533210  28.80091 3.710600  -8.590889      5.858203 
1 1 1 6  22 16 o 61.72417 1.498447  38.65919       1.846221  39.15458       2.703506  38.22628       2.527294  62.06797 2.177859  61.38038 2.058715  0.6875877      2.996895 
1 1 1 6  22 17 o 44.09866 3.630216  21.96985       3.072366  23.22689       3.930785  19.99607       4.925563  46.46068 4.230228  41.73663 5.900767  4.724045       7.260433 
1 1 1 6  22 18 o 28.15014 3.534820  9.140162       1.935005  8.128706       2.528748  10.56909       3.005648  26.16514 5.011002  30.13514 4.986949  -3.969997      7.069639 
1 1 1 6  22 19 o 30.80219 3.157480  11.18821       1.824244  7.900272       2.472761  15.11468       2.702225  24.98328 5.125113  36.62110 3.689438  -11.63782      6.314961 
1 1 1 6  23 0  o 40.77081 1.308190  16.67636       1.064306  16.67636       1.064306  16.67636       1.064306  40.77081 1.308190  40.77081 1.308190  0.000000       0.000000 
1 1 1 6  23 1  o 48.22333 0.8525914 23.24182       0.8082891 23.36413       1.266886  23.15786       1.049691  48.32911 1.310686  48.11755 1.090757  0.2115593      1.705183 
1 1 1 6  23 2  o 107.3997 1.025296  115.3392       2.201741  113.2080       3.070546  117.5946       3.158791  106.3792 1.443208  108.4202 1.456735  -2.041031      2.050592 
1 1 1 6  23 3  o 136.8087 1.217157  187.3378       3.315547  187.9741       4.486469  186.5721       4.921443  137.0685 1.636580  136.5489 1.802081  0.5195618      2.434314 
1 1 1 6  23 4  o 101.8991 1.096825  103.9274       2.227266  104.3226       3.027242  103.4611       3.288626  102.1127 1.482304  101.6854 1.617059  0.4273300      2.193651 
1 1 1 6  23 5  o 135.8105 1.376264  185.2276       3.718445  177.9479       5.486501  191.4124       5.057060  133.3267 2.057540  138.2942 1.828370  -4.967484      2.752527 
1 1 1 6  23 6  o 223.7062 2.048512  501.4861       9.163026  492.7422       12.78547  510.7198       13.13870  221.7047 2.883446  225.7076 2.910558  -4.002960      4.097024 
1 1 1 6  23 7  o 159.9933 1.625209  256.1418       5.122390  258.2421       7.979317  254.6695       6.680744  160.5255 2.485374  159.4611 2.094788  1.064362       3.250418 
1 1 1 6  23 8  o 82.46690 1.090893  68.41598       1.779292  65.60375       2.695091  70.58872       2.368938  80.95061 1.664652  83.98318 1.410365  -3.032578      2.181787 
1 1 1 6  23 9  o 104.1892 1.243550  108.3171       2.556302  106.3082       3.336798  111.1712       3.977267  103.0367 1.619228  105.3417 1.887794  -2.304977      2.487100 
1 1 1 6  23 10 o 42.71690 1.320226  18.28734       1.127651  18.06404       1.606027  18.50447       1.583686  42.45854 1.891289  42.97525 1.842556  -0.5167084     2.640452 
1 1 1 6  23 11 o 54.37546 1.208533  29.59147       1.313607  30.64737       1.894434  28.61364       1.823064  55.30856 1.712604  53.44236 1.705636  1.866207       2.417066 
1 1 1 6  23 12 o 58.09075 1.288031  33.57972       1.477445  35.39979       2.304249  32.30909       1.925290  59.40682 1.939381  56.77468 1.695553  2.632145       2.576063 
1 1 1 6  23 13 o 22.50960 2.935948  5.329597       1.278974  6.484316       1.801712  4.156679       1.815855  25.27222 3.564609  19.74698 4.666124  5.525246       5.871895 
1 1 1 6  23 14 o 72.89066 1.348927  53.50101       1.965742  52.38231       2.797838  54.59161       2.762459  72.12985 1.939445  73.65147 1.875360  -1.521614      2.697855 
1 1 1 6  23 15 o 36.30810 2.272439  11.95018       1.529869  9.646502       1.797463  18.00580       2.914260  30.75968 2.921785  41.85653 3.481249  -11.09685      4.544879 
1 1 1 6  23 16 o 28.08954 3.872517  8.397037       1.850207  9.934324       3.795098  7.917730       2.119102  28.77988 6.710528  27.39920 3.867088  1.380674       7.745034 
1 1 1 6  23 17 o 39.70425 2.865267  16.75589       2.264304  15.24941       3.028672  18.66499       3.409461  37.72487 4.014159  41.68362 4.089689  -3.958744      5.730535 
1 1 1 6  23 18 o 10.74902 3.527698  -1.075448      1.788293  -0.2353068     2.810314  -1.647115      2.318197  11.84753 5.390881  9.650513 4.551596  2.197016       7.055397 
1 1 1 6  23 19 f 14.73474 4.394309  2.744236       2.084258  1.853775       4.542811  2.981655       2.345717  14.57407 6.712550  14.89542 5.672870  -0.3213558     8.788617 
1 1 1 6  24 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 6  24 1  o 106.5304 1.094051  113.8568       2.322902  118.2320       3.194184  108.9456       3.384204  108.7112 1.469115  104.3497 1.621569  4.361504       2.188101 
1 1 1 6  24 2  o 44.36501 0.7477815 19.67673       0.6633270 19.19306       0.9254312 20.18779       0.9512744 43.80461 1.056317  44.92540 1.058727  -1.120785      1.495563 
1 1 1 6  24 3  o 119.6854 1.368629  144.4631       3.146220  147.3933       3.955797  139.4182       5.190428  121.3658 1.629700  118.0050 2.199241  3.360832       2.737258 
1 1 1 6  24 4  o 74.88686 0.8800082 56.02779       1.299682  56.54475       2.017430  55.66101       1.699299  75.17944 1.341743  74.59429 1.139027  0.5851440      1.760016 
1 1 1 6  24 5  o 102.0780 1.021134  104.1135       2.080055  106.3900       3.059077  102.1558       2.836769  103.1126 1.483367  101.0433 1.403740  2.069359       2.042269 
1 1 1 6  24 6  o 110.6229 1.242896  121.8966       2.736758  128.4163       4.114453  116.7232       3.665121  113.2589 1.816392  107.9869 1.697021  5.272011       2.485792 
1 1 1 6  24 7  o 80.34097 0.9060177 64.64792       1.454023  63.16867       2.094233  66.02464       2.020354  79.45132 1.317935  81.23061 1.243592  -1.779282      1.812035 
1 1 1 6  24 8  o 76.77094 1.013588  58.90775       1.477567  59.27291       2.526542  58.71793       1.821537  76.93987 1.641894  76.60202 1.188961  0.3378448      2.027177 
1 1 1 6  24 9  o 56.30690 1.314103  31.54300       1.394040  31.12667       1.700586  32.39590       2.434011  55.75974 1.524922  56.85406 2.140578  -1.094315      2.628205 
1 1 1 6  24 10 o 38.57889 2.245788  16.20384       1.390930  12.90015       2.905331  17.18622       1.584292  35.74555 4.063906  41.41223 1.912831  -5.666683      4.491576 
1 1 1 6  24 11 o 95.57800 1.195206  91.44352       2.281458  93.24660       3.329464  89.84749       3.132476  96.46112 1.725806  94.69489 1.653984  1.766228       2.390412 
1 1 1 6  24 12 o 97.24468 1.207153  94.84258       2.346985  96.75225       3.373359  93.05096       3.267450  98.19086 1.717756  96.29851 1.696522  1.892349       2.414306 
1 1 1 6  24 13 o 12.98557 3.623956  1.086454       1.382355  1.554368       1.707441  0.1962734      2.355057  13.39730 4.892298  12.57384 5.347678  0.8234673      7.247912 
1 1 1 6  24 14 o 25.80521 2.414013  6.858893       1.236035  7.433349       1.697143  6.209994       1.803758  27.00786 3.141943  24.60257 3.665793  2.405293       4.828027 
1 1 1 6  24 15 o 27.36996 2.553823  7.918564       1.364549  9.328314       1.869859  6.312481       1.995823  30.15459 3.100455  24.58534 4.058969  5.569252       5.107647 
1 1 1 6  24 16 o 38.78879 2.906592  16.13736       2.232852  15.66543       3.364726  16.50873       2.984767  38.08594 4.417281  39.49163 3.778987  -1.405693      5.813184 
1 1 1 6  24 17 o 31.31709 3.618615  11.20155       2.199813  9.511261       2.999329  13.16931       3.236164  28.33677 5.488159  34.29741 4.717797  -5.960636      7.237230 
1 1 1 6  24 18 o 23.14585 3.889680  7.042176       1.801627  8.465346       2.488833  5.475441       2.611351  26.30050 4.913932  19.99119 6.030895  6.309313       7.779359 
1 1 1 6  25 0  o 16.62509 1.947277  2.961255       0.5565260 2.025842       0.7416817 4.166550       0.8419038 13.17946 3.253649  20.07071 2.140401  0.000000       0.000000 
1 1 1 6  25 1  o 63.59011 0.7571790 40.49617       0.9539255 40.09707       1.448328  40.80194       1.267744  63.31178 1.143806  63.86845 0.9924652 -0.5566635     1.514358 
1 1 1 6  25 2  o 77.10648 0.8543966 59.58112       1.311084  60.60544       1.776797  58.35672       1.942580  77.83682 1.141360  76.37612 1.271719  1.460701       1.708793 
1 1 1 6  25 3  o 47.81650 0.7727249 22.85329       0.7386637 23.49095       1.063774  22.25954       1.026480  48.46006 1.097578  47.17294 1.087997  1.287117       1.545450 
1 1 1 6  25 4  o 115.9186 1.126482  134.2048       2.605691  138.2765       3.838198  130.7239       3.548801  117.5440 1.632664  114.2932 1.552498  3.250793       2.252963 
1 1 1 6  25 5  o 200.6687 2.133567  403.8138       8.562014  398.2473       12.01123  409.5644       12.20821  199.2636 3.013903  202.0737 3.020731  -2.810059      4.267134 
1 1 1 6  25 6  f 136.7880 1.404731  187.8320       3.806634  184.1387       5.765005  190.6871       5.068741  135.5777 2.126089  137.9983 1.836523  -2.420639      2.809461 
1 1 1 6  25 7  o 51.71579 0.9675465 27.10249       0.9354649 25.80905       1.626570  27.74174       1.143499  50.77453 1.601757  52.65704 1.085799  -1.882511      1.935093 
1 1 1 6  25 8  o 140.5714 1.349694  197.6810       3.789150  203.0382       5.535790  192.9585       5.197528  142.3559 1.944349  138.7869 1.872485  3.568970       2.699388 
1 1 1 6  25 9  o 70.10118 1.287837  49.34008       1.801324  51.20189       2.494545  47.31146       2.603884  71.49154 1.744644  68.71083 1.894814  2.780708       2.575675 
1 1 1 6  25 10 o 112.1421 1.479538  125.2903       3.114507  128.4728       5.474576  123.7673       3.787076  113.1358 2.419471  111.1484 1.703612  1.987396       2.959076 
1 1 1 6  25 11 o 91.50293 1.247097  83.99162       2.261916  83.49821       3.430395  84.37115       3.008610  91.24973 1.879674  91.75613 1.639460  -0.5064011     2.494194 
1 1 1 6  25 12 o 15.44716 2.920342  2.484301       1.118137  4.391481       1.464426  -0.1818886     1.731479  20.48244 3.711314  10.41188 4.509961  10.07056       5.840685 
1 1 1 6  25 13 o 23.55925 2.570603  5.697333       1.204694  5.799194       1.630777  5.574973       1.787359  23.82357 3.422612  23.29493 3.836369  0.5286446      5.141206 
1 1 1 6  25 14 o 12.71127 3.372530  1.289040       1.186170  1.810364       1.618088  0.6834459      1.743971  13.72242 4.786601  11.70012 4.752292  2.022299       6.745059 
1 1 1 6  25 15 o 31.67431 2.260387  10.38638       1.430855  10.42363       1.988153  10.34635       2.060875  31.75528 3.130430  31.59335 3.261565  0.1619301      4.520774 
1 1 1 6  25 16 o 49.70506 2.835112  25.78218       2.690661  24.36784       3.308418  28.54513       4.624111  48.16482 3.434475  51.24530 4.511742  -3.080482      5.670223 
1 1 1 6  25 17 o 57.16376 2.238400  34.41323       2.531721  28.12047       3.429536  41.94936       3.753089  51.27400 3.344323  63.05354 2.976113  -11.77954      4.476800 
1 1 1 6  25 18 o 14.19092 4.140319  2.405265       1.909009  1.929197       2.633281  2.932627       2.771512  13.48573 5.691325  14.89610 6.014798  -1.410372      8.280638 
1 1 1 6  26 0  o 221.2321 3.511368  487.1928       14.45260  504.2828       25.83164  479.4055       17.43724  223.8489 5.778415  218.6152 3.991082  0.000000       0.000000 
1 1 1 6  26 1  o 89.06975 1.091098  78.95291       1.813766  80.58456       3.220859  78.19521       2.194866  89.72985 1.794753  88.40965 1.241305  1.320206       2.182196 
1 1 1 6  26 2  o 99.67957 0.9641938 99.39256       1.921829  100.4471       2.750611  98.38676       2.686283  100.1957 1.372620  99.16348 1.354472  1.032188       1.928388 
1 1 1 6  26 3  o 124.7283 1.284451  155.6148       3.182834  154.7191       4.256612  156.7507       4.793475  124.3288 1.711837  125.1279 1.915431  -0.7990952     2.568902 
1 1 1 6  26 4  o 157.0133 1.598534  245.9812       4.923806  251.9167       7.802882  242.0539       6.347047  158.5558 2.460611  155.4708 2.041235  3.085007       3.197068 
1 1 1 6  26 5  o 163.4725 1.524857  267.4943       4.980670  272.6021       7.230065  262.8811       6.871099  164.9516 2.191572  161.9935 2.120795  2.958130       3.049714 
1 1 1 6  26 6  o 40.26936 0.8950160 16.11822       0.7110722 16.87037       1.111027  15.59636       0.9254372 41.05783 1.353002  39.48088 1.172007  1.576946       1.790032 
1 1 1 6  26 7  o 54.95532 1.055876  30.05047       1.118602  29.55570       1.400300  30.92296       1.859511  54.34205 1.288413  55.56859 1.673168  -1.226536      2.111752 
1 1 1 6  26 8  o 54.99452 0.9623946 30.26408       1.055353  30.16499       1.436753  30.38019       1.555271  54.89875 1.308548  55.09030 1.411565  -0.1915512     1.924789 
1 1 1 6  26 9  o 47.00679 0.9491774 22.16598       0.8839565 21.77220       1.339178  22.47001       1.176725  46.63247 1.435886  47.38110 1.241766  -0.7486267     1.898355 
1 1 1 6  26 10 o 31.57748 3.342041  12.38443       1.421944  7.502439       3.312807  13.48700       1.574345  26.49164 6.329866  36.66333 2.147030  -10.17169      6.684082 
1 1 1 6  26 11 o 54.11023 1.316513  29.19972       1.414082  30.92557       2.158754  27.90263       1.871494  55.49170 1.945115  52.72875 1.774643  2.762955       2.633027 
1 1 1 6  26 12 o 92.61259 1.242741  86.09480       2.297843  85.26889       3.150863  87.03306       3.358333  92.14937 1.709650  93.07582 1.804085  -0.9264526     2.485483 
1 1 1 6  26 13 o 24.36704 2.497801  6.000360       1.209242  5.239213       1.612043  6.979754       1.828611  22.61765 3.563684  26.11642 3.500884  -3.498766      4.995601 
1 1 1 6  26 14 f 62.91774 1.401241  39.95114       1.763065  39.35164       2.496733  40.54741       2.489981  62.44183 1.999247  63.39365 1.963905  -0.9518204     2.802483 
1 1 1 6  26 15 o 23.47211 3.883839  6.216308       1.661312  6.177257       3.217314  6.230507       1.939951  22.68604 6.659461  24.25818 3.998551  -1.572134      7.767679 
1 1 1 6  26 16 o 12.29823 3.991244  -1.620015      2.268647  -3.235130      3.161411  0.9471793E-01  3.257448  10.87344 5.197003  13.72301 6.058983  -2.849572      7.982488 
1 1 1 6  26 17 o 15.45102 4.019667  2.823285       1.625708  2.434154       2.163378  3.328099       2.464050  14.59502 5.477316  16.30702 5.884717  -1.711993      8.039334 
1 1 1 6  26 18 f 18.64450 4.124979  4.979365       1.887129  2.652234       2.795200  6.928502       2.558136  14.68031 5.998424  22.60870 5.663983  -7.928393      8.249957 
1 1 1 6  27 0  f 176.6317 2.834779  308.0999       9.210909  300.3282       10.98629  326.4883       16.89906  173.0731 3.176274  180.1903 4.696293  0.000000       0.000000 
1 1 1 6  27 1  o 132.1068 1.232437  174.3664       3.251526  180.4882       4.755705  168.9928       4.455652  134.2780 1.770843  129.9357 1.714561  4.342346       2.464874 
1 1 1 6  27 2  o 29.73674 0.9518697 8.883595       0.5621343 8.516398       0.8363714 9.186140       0.7591789 29.17281 1.433478  30.30066 1.252743  -1.127859      1.903739 
1 1 1 6  27 3  o 48.10634 0.7388479 23.14649       0.7031121 23.11729       0.9280511 23.18582       1.077247  48.07217 0.9652686 48.14051 1.118857  -0.6834412E-01 1.477696 
1 1 1 6  27 4  o 119.0913 1.249254  142.2799       2.962669  145.2542       4.031644  138.7882       4.368266  120.4546 1.673512  117.7281 1.855235  2.726486       2.498508 
1 1 1 6  27 5  o 50.78437 0.8797011 25.39775       0.8698626 27.55240       1.425515  24.11949       1.097978  52.47004 1.358408  49.09870 1.118134  3.371338       1.759402 
1 1 1 6  27 6  o 137.6819 1.664177  186.2718       4.131614  198.9433       7.877057  181.4626       4.852713  140.7671 2.797904  134.5968 1.802685  6.170288       3.328355 
1 1 1 6  27 7  o 105.2914 1.071959  110.1860       2.240784  117.3378       3.421282  104.8135       2.965302  108.2567 1.580171  102.3261 1.448946  5.930573       2.143918 
1 1 1 6  27 8  o 37.90866 0.9957561 14.37989       0.7453923 14.43567       1.150294  14.33952       0.9786685 37.96851 1.514800  37.84882 1.292865  0.1196861      1.991512 
1 1 1 6  27 9  o 37.07330 1.285853  13.27864       0.9140975 12.15872       1.122005  15.48919       1.576350  34.84060 1.610197  39.30601 2.005229  -4.465408      2.571707 
1 1 1 6  27 10 o 41.62935 1.295909  17.18737       0.9703729 17.80947       1.844523  16.94930       1.141034  42.12074 2.189567  41.13796 1.386838  0.9827766      2.591819 
1 1 1 6  27 11 o 19.33546 3.371379  3.394007       0.8854203 4.533700       2.782809  3.265634       0.9339561 20.67208 6.223618  17.99884 2.594490  2.673237       6.742758 
1 1 1 6  27 12 o 19.95408 3.710967  4.559397       1.416678  5.019331       1.609809  2.980162       2.982979  22.12461 3.638050  17.78354 6.469135  4.341068       7.421935 
1 1 1 6  27 13 o 25.42632 2.382217  6.619309       1.210020  6.960134       1.708113  6.275989       1.714357  26.10006 3.272240  24.75258 3.462986  1.347481       4.764434 
1 1 1 6  27 14 o 21.59614 3.029279  5.064178       1.261508  4.896280       1.751933  5.244974       1.817982  21.21725 4.278601  21.97502 4.289488  -0.7577686     6.058559 
1 1 1 6  27 15 o 16.82462 4.633628  2.470094       2.194138  4.068462       3.613200  1.536353       2.761639  19.02089 7.090395  14.62835 5.967271  4.392543       9.267256 
1 1 1 6  27 16 o 26.07453 4.216966  8.207164       2.110073  7.816104       2.689645  8.833079       3.402758  25.68307 5.406331  26.46599 6.473237  -0.7829189     8.433932 
1 1 1 6  27 17 f 16.74707 4.061635  3.569249       1.638846  2.962629       2.182030  4.354273       2.482239  15.44987 5.541448  18.04427 5.939687  -2.594400      8.123270 
1 1 1 6  27 18 o 13.49488 3.935250  2.011551       1.773203  2.996215       2.438492  0.9066153      2.583128  14.84932 5.750838  12.14045 5.373327  2.708874       7.870501 
1 1 1 6  28 0  o 20.53170 1.972675  3.843307       0.7191626 3.145109       0.8340647 5.866653       1.419860  17.45244 2.452017  23.61097 3.090857  0.000000       0.000000 
1 1 1 6  28 1  o 116.9899 1.194648  137.3342       2.776913  139.9605       3.739822  134.1069       4.145774  118.2474 1.581354  115.7323 1.791104  2.515091       2.389296 
1 1 1 6  28 2  o 119.4660 1.127585  142.8588       2.694088  142.0559       3.793031  143.6763       3.827230  119.1274 1.592006  119.8045 1.597281  -0.6770630     2.255170 
1 1 1 6  28 3  o 174.7964 2.090289  298.3477       6.936736  332.5882       12.13469  281.7277       8.454270  181.9609 3.334421  167.6318 2.521679  14.32909       4.180578 
1 1 1 6  28 4  o 153.1662 1.440819  234.9698       4.411964  236.9572       6.340023  233.1037       6.143535  153.7908 2.061249  152.5416 2.013724  1.249161       2.881637 
1 1 1 6  28 5  o 119.4108 1.459756  141.2203       3.195965  147.0977       5.888840  138.7664       3.805099  121.1010 2.431375  117.7206 1.616157  3.380432       2.919512 
1 1 1 6  28 6  o 106.4995 1.162862  113.4413       2.467122  112.1571       3.335161  114.9931       3.666387  105.8404 1.575562  107.1586 1.710729  -1.318199      2.325723 
1 1 1 6  28 7  o 137.1385 1.422343  188.6024       3.879845  189.2695       5.226189  187.7834       5.791046  137.4264 1.901450  136.8506 2.115828  0.5758209      2.844686 
1 1 1 6  28 8  o 80.07266 1.034168  64.27628       1.653926  66.00594       2.299997  62.42411       2.380065  81.19280 1.416380  78.95252 1.507277  2.240280       2.068336 
1 1 1 6  28 9  o 107.4941 1.318576  115.1526       2.822475  123.3565       4.238492  108.6161       3.783338  110.9054 1.910859  104.0827 1.817467  6.822678       2.637151 
1 1 1 6  28 10 o 58.32023 0.9964290 34.32593       1.146173  32.57613       1.748384  35.64467       1.517824  56.99517 1.533800  59.64529 1.272376  -2.650116      1.992858 
1 1 1 6  28 11 o 73.72881 1.160025  54.53549       1.601169  54.66290       2.812992  54.47443       1.947431  73.74274 1.907301  73.71486 1.320922  0.2788544E-01  2.320050 
1 1 1 6  28 12 o 75.58830 1.225326  57.43475       1.848119  57.76398       2.710771  57.14881       2.526246  75.77686 1.788653  75.39975 1.675235  0.3771133      2.450651 
1 1 1 6  28 13 o 35.03611 1.742324  12.43661       1.219420  11.61331       1.701390  13.30626       1.748621  33.83475 2.514264  36.23746 2.412725  -2.402710      3.484648 
1 1 1 6  28 14 o 34.30938 3.910309  15.96641       1.856413  8.948014       4.115648  17.75908       2.080032  26.92638 7.412122  41.69239 2.494499  -14.76601      7.820619 
1 1 1 6  28 15 o 24.07852 4.949747  7.335209       2.538481  6.497773       3.893181  7.954556       3.348076  22.63667 7.438650  25.52037 6.531958  -2.883699      9.899494 
1 1 1 6  28 16 o 18.66938 4.626616  4.499351       2.142160  4.815534       2.926063  4.134158       3.144680  19.25642 6.448866  18.08235 6.635845  1.174070       9.253232 
1 1 1 6  28 17 o 16.57652 3.876900  3.648995       1.596947  5.553257       2.341266  1.992275       2.183796  19.94868 5.625655  13.20436 5.336050  6.744321       7.753800 
1 1 1 6  29 0  o 7.467493 2.868760  0.7722139      0.5939628 0.6156420      0.7861310 0.9804916      0.9066908 6.764379 3.828001  8.170607 4.273820  0.000000       0.000000 
1 1 1 6  29 1  o 81.51308 0.8320217 66.38984       1.355225  64.35142       1.869330  68.64820       1.967600  80.19647 1.165469  82.82968 1.187738  -2.633209      1.664043 
1 1 1 6  29 2  o 101.4253 1.063186  102.9278       2.133219  102.6653       2.815078  103.2818       3.269271  101.2808 1.389739  101.5697 1.609373  -0.2889328     2.126371 
1 1 1 6  29 3  o 143.2033 1.655859  203.9164       4.458105  200.7036       5.424306  210.6038       7.825807  141.5429 1.916136  144.8637 2.701093  -3.320847      3.311718 
1 1 1 6  29 4  o 58.08686 0.8548515 33.77299       0.9928838 33.33541       1.413409  34.19928       1.395070  57.71478 1.224478  58.45894 1.193205  -0.7441673     1.709703 
1 1 1 6  29 5  o 74.79564 0.9376149 55.97001       1.402283  57.03625       2.009005  54.95699       1.958224  75.48980 1.330647  74.10147 1.321312  1.388329       1.875230 
1 1 1 6  29 6  o 39.44767 1.374809  17.03790       0.9632536 19.45869       1.178151  12.15689       1.672927  44.08852 1.336119  34.80681 2.403160  9.281715       2.749617 
1 1 1 6  29 7  o 35.26495 1.019776  12.00029       0.7047010 14.85628       1.145219  10.25988       0.8939952 38.51789 1.486606  32.01201 1.396343  6.505882       2.039552 
1 1 1 6  29 8  o 64.33685 1.073364  41.22047       1.366264  39.90651       1.792158  43.04383       2.111177  63.12636 1.419501  65.54734 1.610422  -2.420979      2.146728 
1 1 1 6  29 9  o 83.53993 0.9943049 69.79358       1.651143  71.00849       2.485492  68.83392       2.209019  84.18171 1.476266  82.89816 1.332369  1.283554       1.988610 
1 1 1 6  29 10 o 85.78526 1.170077  73.70152       1.922507  74.27319       3.227147  73.38700       2.393605  86.00317 1.876179  85.56734 1.398667  0.4358292      2.340153 
1 1 1 6  29 11 o 33.92846 1.187394  11.56353       0.8044146 11.41163       1.103331  11.73590       1.175305  33.69528 1.637220  34.16165 1.720211  -0.4663696     2.374787 
1 1 1 6  29 12 o 24.86163 1.846829  5.928737       0.8458497 7.137743       1.591289  5.452611       0.9986100 26.47916 3.004796  23.24409 2.148094  3.235067       3.693658 
1 1 1 6  29 13 o 38.35963 1.777695  15.01419       1.347947  15.27958       1.785499  14.66248       2.055449  38.80819 2.300415  37.91106 2.710883  0.8971291      3.555390 
1 1 1 6  29 14 o 13.38404 4.013284  0.9828384      1.611854  -1.102884      3.920388  1.407136       1.768220  13.92909 6.345821  12.83898 4.914909  1.090113       8.026567 
1 1 1 6  29 15 f 13.17858 4.031319  0.1718668      2.019360  1.634714       2.835598  -1.333438      2.876454  14.74643 6.036221  11.61073 5.345106  3.135700       8.062637 
1 1 1 6  29 16 o 19.44099 4.148439  5.018627       1.753750  4.610252       2.538518  5.391503       2.425683  18.57654 6.004117  20.30544 5.726147  -1.728903      8.296878 
1 1 1 6  29 17 o 13.66144 4.383435  0.8363224      2.094619  0.1492313      2.340710  3.598199       4.692913  11.12796 5.008060  16.19492 7.195646  -5.066955      8.766870 
1 1 1 6  30 0  o 113.7638 1.533115  129.7131       3.485355  130.8646       4.945213  128.5766       4.913017  114.2663 2.165635  113.2613 2.170665  0.000000       0.000000 
1 1 1 6  30 1  o 102.9726 0.9977537 105.8871       2.051117  102.1489       2.800757  110.2111       3.012206  101.0191 1.386252  104.9261 1.435393  -3.907082      1.995507 
1 1 1 6  30 2  o 181.0497 1.805511  328.3252       6.449511  332.2138       10.00116  325.5568       8.438601  181.9184 2.748803  180.1810 2.341701  1.737350       3.611022 
1 1 1 6  30 3  o 163.3538 1.797533  267.8365       5.334315  268.0415       6.336994  267.3381       9.881465  163.5693 1.937098  163.1383 3.028556  0.4310150      3.595066 
1 1 1 6  30 4  o 188.7056 1.895597  356.5739       7.050516  362.2068       10.98173  352.6240       9.196093  189.9146 2.891230  187.4967 2.452335  2.417877       3.791194 
1 1 1 6  30 5  o 82.01260 1.012678  67.38484       1.659886  68.78900       2.320321  65.91307       2.375518  82.89046 1.399631  81.13474 1.463934  1.755714       2.025357 
1 1 1 6  30 6  o 69.55083 1.033378  47.49523       1.392640  52.14354       2.316922  44.86589       1.742555  72.15407 1.605538  66.94760 1.301432  5.206467       2.066756 
1 1 1 6  30 7  o 36.38441 1.296226  13.69400       0.9025031 15.03764       1.157213  11.60795       1.441901  38.74949 1.493197  34.01934 2.119238  4.730152       2.592452 
1 1 1 6  30 8  o 79.27805 1.097362  63.11584       1.733358  69.57795       2.455171  56.69393       2.447525  83.34074 1.472972  75.21536 1.627011  8.125374       2.194723 
1 1 1 6  30 9  o 61.37365 0.9601825 37.67193       1.159756  38.20067       1.815063  37.30713       1.507669  61.72486 1.470285  61.02244 1.235340  0.7024193      1.920365 
1 1 1 6  30 10 o 12.32291 2.915838  1.020569       0.7255195 2.556389       1.625476  0.6384791      0.8107613 15.62763 4.766927  9.018188 3.359294  6.609438       5.831676 
1 1 1 6  30 11 o 22.44214 1.681992  5.142974       0.7448514 4.703562       1.119303  5.492223       0.9978811 21.54998 2.596992  23.33430 2.138228  -1.784319      3.363984 
1 1 1 6  30 12 o 15.21979 2.955218  2.345319       0.8317891 2.732526       1.690503  2.221631       0.9554483 15.99933 4.857578  14.44025 3.367076  1.559074       5.910437 
1 1 1 6  30 13 o 23.38592 2.038428  5.323479       0.8476790 6.307132       1.685750  4.990578       0.9806857 24.61936 3.423626  22.15248 2.213490  2.466885       4.076856 
1 1 1 6  30 14 o 30.18055 3.875850  12.17094       1.768884  7.433452       3.774274  13.50443       2.002419  24.20100 7.240336  36.16010 2.768824  -11.95910      7.751700 
1 1 1 6  30 15 o 19.01654 4.762030  4.351974       2.217829  6.035152       3.629212  3.348733       2.801881  21.13101 7.182048  16.90206 6.255068  4.228951       9.524059 
1 1 1 6  30 16 o 29.50046 3.285732  10.36856       1.937584  10.79350       2.790814  9.973127       2.692163  30.09343 4.636917  28.90748 4.656515  1.185944       6.571463 
1 1 1 6  30 17 o 11.25618 3.734634  -0.5741372     2.071312  0.1734962      2.473162  -2.330570      3.790740  11.20926 5.088884  11.30311 5.467470  -0.9385490E-01 7.469269 
1 1 1 6  31 0  o 24.91548 1.366952  6.346598       0.6703331 6.667399       0.9251283 5.991998       0.9726438 25.61802 1.824217  24.21294 2.036286  0.000000       0.000000 
1 1 1 6  31 1  o 39.39180 0.8274105 15.24439       0.6342431 16.72151       1.043141  14.37806       0.7988682 40.87556 1.275996  37.90805 1.053692  2.967514       1.654821 
1 1 1 6  31 2  o 163.0001 1.743592  266.5288       5.684101  267.1748       8.048955  265.8862       8.028152  163.1971 2.466023  162.8031 2.465601  0.3939514      3.487185 
1 1 1 6  31 3  o 82.42290 1.055312  66.44144       1.569780  64.45527       1.842968  71.69105       2.996219  80.25301 1.148224  84.59280 1.770966  -4.339783      2.110625 
1 1 1 6  31 4  o 55.54206 0.8627762 30.83737       0.9510189 31.18411       1.440759  30.56964       1.266010  55.81552 1.290644  55.26860 1.145325  0.5469246      1.725552 
1 1 1 6  31 5  o 54.44669 0.9657781 29.57745       1.036933  29.08817       1.352344  30.27555       1.615351  53.90706 1.254329  54.98631 1.468866  -1.079243      1.931556 
1 1 1 6  31 6  o 34.88223 1.418543  12.62298       0.8862585 13.20658       1.056054  11.23305       1.629761  36.31515 1.454013  33.44930 2.436167  2.865849       2.837087 
1 1 1 6  31 7  o 54.44213 1.414237  31.37426       1.451544  36.63659       1.876896  23.54270       2.289686  60.47052 1.551910  48.41373 2.364707  12.05679       2.828474 
1 1 1 6  31 8  o 103.4962 1.639698  106.5673       2.770542  110.0136       6.067689  105.6595       3.114127  104.3467 2.907467  102.6458 1.516929  1.700905       3.279396 
1 1 1 6  31 9  o 47.06571 1.098624  21.92851       0.9619650 23.02186       1.729472  21.43871       1.157550  47.87752 1.806142  46.25390 1.251299  1.623615       2.197248 
1 1 1 6  31 10 o 68.44972 1.010149  46.99925       1.382476  48.51653       1.980773  45.55812       1.930433  69.52699 1.424464  67.37245 1.432657  2.154533       2.020298 
1 1 1 6  31 11 o 91.00817 1.073935  82.88220       1.944519  86.43527       2.926981  80.07516       2.601613  92.72948 1.578237  89.28687 1.456885  3.442612       2.147870 
1 1 1 6  31 12 o 62.40000 0.9845762 39.22314       1.225857  37.81606       1.775599  40.50461       1.694492  61.31496 1.447933  63.48504 1.334560  -2.170086      1.969152 
1 1 1 6  31 13 o 9.563910 3.359157  -0.7500669     0.9968534 -10.98157      5.413767  -0.3909935     1.014195  11.74982 5.846677  7.377996 3.309398  4.371829       6.718315 
1 1 1 6  31 14 o 15.76093 4.533078  2.046251       2.229340  0.8952804      3.796001  2.652234       2.754382  15.32191 6.657805  16.19995 6.153764  -0.8780403     9.066155 
1 1 1 6  31 15 o 15.20652 4.154120  2.563032       1.793581  2.977008       2.594100  2.183883       2.482586  15.87950 5.989586  14.53355 5.757752  1.345950       8.308240 
1 1 1 6  31 16 o 12.19249 3.622427  1.212017       1.499904  0.9167050      2.116351  1.510043       2.126052  11.75572 5.036650  12.62927 5.207694  -0.8735542     7.244854 
1 1 1 6  32 0  o 47.55196 1.299020  22.47268       1.172710  23.58863       2.010787  21.89745       1.443651  48.40275 2.085491  46.70116 1.549368  0.000000       0.000000 
1 1 1 6  32 1  o 15.68544 1.608076  2.442707       0.5016713 2.718107       0.7596731 2.229724       0.6680637 16.46076 2.307528  14.91012 2.240302  1.550632       3.216153 
1 1 1 6  32 2  o 95.09018 1.092393  90.45685       2.075093  88.79198       2.855769  92.31920       3.020394  94.16654 1.516339  96.01382 1.572896  -1.847275      2.184785 
1 1 1 6  32 3  o 56.25220 0.8278960 31.72092       0.9298748 33.01812       1.296891  30.34846       1.333977  57.43933 1.128922  55.06508 1.211273  2.374249       1.655792 
1 1 1 6  32 4  o 21.10010 1.392575  4.461285       0.5841840 4.479895       0.8759486 4.446376       0.7839995 21.13694 2.072080  21.06326 1.861059  0.7367897E-01  2.785150 
1 1 1 6  32 5  o 90.25739 1.001211  81.66210       1.805223  79.44596       2.594007  83.74335       2.513822  89.06505 1.456243  91.44972 1.374428  -2.384674      2.002423 
1 1 1 6  32 6  o 114.1429 1.275789  129.9919       2.834293  133.3344       4.595380  127.9398       3.600733  115.2891 1.992981  112.9968 1.593290  2.292290       2.551578 
1 1 1 6  32 7  o 66.32494 1.014716  44.10057       1.345707  44.03429       1.923196  44.16417       1.883654  66.27427 1.450938  66.37560 1.418935  -0.1013336     2.029433 
1 1 1 6  32 8  o 64.89896 1.092891  42.22395       1.353905  42.29870       2.286338  42.18359       1.680175  64.91513 1.761021  64.88277 1.294777  0.3235626E-01  2.185782 
1 1 1 6  32 9  o 28.05379 2.517760  5.574205       0.7941914 11.67414       3.144470  5.158575       0.8208025 33.46632 4.697963  22.64126 1.812626  10.82506       5.035521 
1 1 1 6  32 10 o 18.94960 1.695286  3.628083       0.6251493 3.642268       1.008260  3.619225       0.7967951 18.95569 2.659518  18.94352 2.103081  0.1216888E-01  3.390573 
1 1 1 6  32 11 o 46.08463 1.005435  21.32495       0.9185805 21.42917       1.395879  21.24534       1.219959  46.16994 1.511675  45.99932 1.326062  0.1706161      2.010871 
1 1 1 6  32 12 o 9.559813 2.567329  0.7185649      0.6732453 0.5232481      1.074084  0.8449636      0.8640511 9.426257 3.769897  9.693367 3.486057  -0.2671099     5.134658 
1 1 1 6  32 13 o 29.04886 1.568832  8.752213       0.8765865 8.077688       1.419647  9.167859       1.114405  28.03943 2.531520  30.05829 1.853739  -2.018864      3.137665 
1 1 1 6  32 14 o 16.67032 3.721692  2.150484       0.9915546 5.565817       2.903681  1.699650       1.054971  20.89362 6.370824  12.44702 3.849227  8.446606       7.443383 
1 1 1 6  32 15 o 30.65901 2.403024  10.26863       1.472815  10.55040       2.122456  10.00694       2.045429  31.04929 3.417882  30.26873 3.378783  0.7805576      4.806047 
1 1 1 6  32 16 o 11.22701 3.562674  0.3527708      1.648061  -0.3053256     2.709962  0.7390161      2.076108  11.17178 5.160324  11.28224 4.913415  -0.1104574     7.125349 
1 1 1 6  33 0  o 176.9174 2.309993  313.8424       8.157261  324.6627       11.90006  304.2516       11.20363  179.7811 3.312107  174.0536 3.220904  0.000000       0.000000 
1 1 1 6  33 1  o 38.08319 1.294309  14.10597       0.7616590 13.86866       0.8391274 15.21611       1.814928  37.22564 1.127083  38.94075 2.330371  -1.715111      2.588619 
1 1 1 6  33 2  o 15.19798 1.633204  2.300281       0.4930460 2.178739       0.6535256 2.460857       0.7511724 14.73750 2.217221  15.65845 2.398616  -0.9209595     3.266409 
1 1 1 6  33 3  o 99.60022 1.041651  99.31729       2.034880  99.19321       2.631144  99.50195       3.209894  99.53706 1.321690  99.66338 1.610368  -0.1263199     2.083303 
1 1 1 6  33 4  o 112.6796 1.144354  127.1127       2.574550  129.1903       3.764765  125.2876       3.528623  113.5379 1.657933  111.8213 1.577795  1.716599       2.288707 
1 1 1 6  33 5  o 26.38266 1.247015  7.023191       0.6458251 6.733000       1.003962  7.228044       0.8435166 25.90774 1.937572  26.85758 1.570351  -0.9498444     2.494030 
1 1 1 6  33 6  o 26.96713 1.316102  7.293146       0.7027435 5.976598       0.9678155 8.761411       1.022060  24.38851 1.984163  29.54575 1.729624  -5.157234      2.632204 
1 1 1 6  33 7  o 57.04863 0.9467137 32.61893       1.066948  32.59187       1.641940  32.63870       1.403700  57.01859 1.439828  57.07866 1.229619  -0.6006622E-01 1.893427 
1 1 1 6  33 8  o 9.800592 2.682229  0.6971638      0.6924054 0.2132211      1.411372  0.8505571      0.7945985 9.975533 4.186175  9.625651 3.354601  0.3498821      5.364458 
1 1 1 6  33 9  o 23.81991 1.390985  5.627223       0.6573539 6.486828       1.009125  4.993591       0.8663915 25.37373 1.988524  22.26610 1.945540  3.107630       2.781969 
1 1 1 6  33 10 o 63.42949 1.160621  40.63442       1.458359  39.27999       2.199455  41.69706       1.948191  62.45342 1.760877  64.40556 1.512440  -1.952141      2.321241 
1 1 1 6  33 11 o 29.48930 1.249243  8.646266       0.7229943 9.474553       1.158975  8.118586       0.9250578 30.60579 1.893392  28.37280 1.630184  2.232990       2.498487 
1 1 1 6  33 12 o 23.82303 1.871529  5.853616       0.8257086 5.781279       1.469949  5.886962       0.9980482 23.58962 3.115670  24.05643 2.074389  -0.4668159     3.743059 
1 1 1 6  33 13 o 21.96619 2.612578  4.835992       1.087554  3.662981       1.354787  6.961716       1.823784  18.25376 3.832940  25.67862 3.551173  -7.424858      5.225157 
1 1 1 6  33 14 o 15.98070 2.687089  2.979728       0.8577242 2.191669       1.284854  3.613244       1.152002  13.83581 4.241742  18.12560 3.299912  -4.289786      5.374178 
1 1 1 6  33 15 o 15.53083 3.530584  2.836178       0.9605300 3.383425       2.894740  2.768469       1.018219  15.56041 6.200679  15.50125 3.378118  0.5916023E-01  7.061169 
1 1 1 6  34 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 6  34 1  o 101.3931 1.083471  102.7257       2.169883  101.3155       2.843760  104.6909       3.357087  100.5763 1.413733  102.2098 1.642253  -1.633522      2.166941 
1 1 1 6  34 2  f 113.4340 1.186830  129.1610       2.670840  130.5840       3.568971  127.3498       4.026572  114.1621 1.563116  112.7059 1.786319  1.456192       2.373661 
1 1 1 6  34 3  o 51.50670 0.8087217 26.52684       0.8253374 26.33745       1.093185  26.77789       1.258629  51.29670 1.065551  51.71670 1.216850  -0.4199982     1.617443 
1 1 1 6  34 4  o 120.4964 1.286567  145.3124       3.068210  148.2603       4.711663  143.1419       4.042914  121.5270 1.938525  119.4658 1.692081  2.061249       2.573134 
1 1 1 6  34 5  o 49.45148 0.9331455 24.08095       0.9020920 26.46785       1.464768  22.62246       1.144997  51.38248 1.425357  47.52049 1.204740  3.861992       1.866291 
1 1 1 6  34 6  o 48.35311 0.9284010 23.28051       0.8847507 24.28178       1.386418  22.59261       1.149165  49.21697 1.408476  47.48925 1.209921  1.727715       1.856802 
1 1 1 6  34 7  o 29.48618 2.900755  9.075982       0.8356335 9.101593       3.132968  9.074020       0.8670436 28.90764 5.619454  30.06473 1.441962  -1.157091      5.801510 
1 1 1 6  34 8  o 22.60023 1.334579  5.086301       0.5853390 5.366227       0.9620994 4.921796       0.7375441 23.07227 2.084969  22.12819 1.666526  0.9440823      2.669158 
1 1 1 6  34 9  o 24.52610 1.357550  5.958508       0.6596419 7.202102       1.006421  5.021916       0.8734050 26.73465 1.882242  22.31755 1.956767  4.417099       2.715101 
1 1 1 6  34 10 o 46.78868 0.9740816 21.95519       0.9071139 22.44904       1.357558  21.55683       1.219262  47.25294 1.436480  46.32442 1.316003  0.9285164      1.948163 
1 1 1 6  34 11 o 66.42089 1.147021  44.29200       1.434540  45.26705       2.502562  43.81479       1.750729  66.85869 1.871531  65.98309 1.326650  0.8755951      2.294042 
1 1 1 6  34 12 o 9.191041 2.469667  0.5721638      0.7004862 -1.104377      1.343078  1.198618       0.8209922 7.658726 3.573948  10.72336 3.409386  -3.064631      4.939334 
1 1 1 6  34 13 o 17.22898 3.830622  3.472682       1.313012  3.521915       1.463518  3.269567       2.972618  17.57257 4.212590  16.88540 6.399120  0.6871700      7.661243 
1 1 1 6  34 14 f 21.16991 3.212687  6.439973       1.029096  3.471200       2.619830  6.981632       1.119045  16.39906 6.052530  25.94076 2.156924  -9.541704      6.425375 
1 1 1 6  34 15 o 20.22470 4.624026  6.076653       2.359250  2.912325       3.178493  9.958904       3.520646  14.97400 6.282870  25.47540 6.786163  -10.50140      9.248052 
1 1 1 6  35 0  o 9.698576 3.369379  1.391938       0.8412614 0.6837359      1.319115  1.877445       1.092198  7.897218 4.745260  11.49993 4.784701  0.000000       0.000000 
1 1 1 6  35 1  o 131.4940 1.969546  175.0012       4.177313  173.0264       9.196723  175.5145       4.688917  130.7177 3.517780  132.2703 1.772476  -1.552551      3.939092 
1 1 1 6  35 2  o 103.7769 1.107789  107.8127       2.267204  109.1175       3.521607  106.8891       2.962908  104.2887 1.688394  103.2651 1.434612  1.023521       2.215578 
1 1 1 6  35 3  o 43.61327 0.9495069 19.00954       0.7800594 18.90356       0.9532070 19.22443       1.357294  43.44590 1.097005  43.78065 1.550108  -0.3347549     1.899014 
1 1 1 6  35 4  o 68.92354 0.9359844 47.60969       1.289830  47.32659       1.844036  47.88086       1.804788  68.72095 1.341684  69.12612 1.305431  -0.4051666     1.871969 
1 1 1 6  35 5  o 33.01009 1.388989  10.87201       0.8829348 11.25214       1.473022  10.65884       1.103052  33.43511 2.202808  32.58507 1.692573  0.8500404      2.777979 
1 1 1 6  35 6  o 111.5338 1.539087  128.7908       3.147944  117.0922       5.589958  134.2238       3.809411  107.5137 2.599650  115.5539 1.648327  -8.040207      3.078175 
1 1 1 6  35 7  o 49.88115 0.9256302 24.76515       0.9118645 26.15516       1.421651  23.79357       1.188568  51.05066 1.392392  48.71164 1.220003  2.339012       1.851260 
1 1 1 6  35 8  o 35.95222 1.009864  12.95343       0.7189956 13.16836       1.100541  12.79338       0.9496838 36.20185 1.520006  35.70258 1.329993  0.4992638      2.019728 
1 1 1 6  35 9  o 80.30602 1.003190  64.63411       1.603830  66.48003       2.399798  63.14412       2.156047  81.32384 1.475458  79.28819 1.359627  2.035652       2.006380 
1 1 1 6  35 10 o 10.95925 2.856303  0.9639755      0.7207983 1.324582       1.515010  0.8584662      0.8194904 12.29165 4.589411  9.626842 3.401643  2.664808       5.712606 
1 1 1 6  35 11 o 49.09341 1.163531  24.22845       1.089432  24.86975       1.852724  23.88953       1.346891  49.50577 1.871220  48.68106 1.383383  0.8247108      2.327061 
1 1 1 6  35 12 o 80.68420 1.257963  66.10056       1.987694  65.92184       3.143658  66.21960       2.565645  80.47136 1.953277  80.89705 1.585747  -0.4256897     2.515927 
1 1 1 6  35 13 o 20.16213 2.273613  4.539807       0.8616152 3.673541       1.308410  5.203099       1.144909  18.02501 3.753269  22.29925 2.567146  -4.274248      4.547226 
1 1 1 6  35 14 o 8.889412 2.707545  0.1415795      0.8224736 0.8177997      1.449013  -0.1798407     0.9989988 10.38000 4.291498  7.398819 3.302459  2.981185       5.415089 
1 1 1 6  36 0  o 44.51109 1.094631  19.85402       0.9665256 19.38350       1.293790  20.44823       1.453929  43.92405 1.476415  45.09813 1.616499  0.000000       0.000000 
1 1 1 6  36 1  o 44.81410 0.7572579 20.07437       0.6778204 19.44881       0.9300667 20.78299       0.9898939 44.07172 1.055174  45.55649 1.086447  -1.484768      1.514516 
1 1 1 6  36 2  o 51.35423 0.9043428 26.12195       0.8780959 27.34289       1.528927  25.52102       1.072641  52.22397 1.463818  50.48449 1.062347  1.739487       1.808686 
1 1 1 6  36 3  o 42.32016 0.8253101 17.96305       0.6969777 18.29133       0.9592742 17.59596       1.014383  42.73304 1.122403  41.90727 1.210272  0.8257751      1.650620 
1 1 1 6  36 4  o 16.85478 2.038199  2.928787       0.6705364 3.000980       0.9246493 2.848711       0.9738240 17.21809 2.685110  16.49146 3.067116  0.7266293      4.076397 
1 1 1 6  36 5  o 142.0944 1.393025  203.3627       3.957212  203.8126       5.680561  202.9385       5.515763  142.2329 1.996922  141.9558 1.942775  0.2771759      2.786050 
1 1 1 6  36 6  o 64.76471 0.9199954 42.13580       1.185800  41.48433       1.759270  42.67819       1.605242  64.29439 1.368136  65.23503 1.230353  -0.9406433     1.839991 
1 1 1 6  36 7  o 23.21345 1.346140  5.416180       0.6218736 5.555854       0.9318740 5.304035       0.8350027 23.47509 1.984815  22.95182 1.819034  0.5232697      2.692281 
1 1 1 6  36 8  o 78.27797 0.9935406 61.61655       1.553024  60.33667       2.246114  62.78888       2.149675  77.48690 1.449351  79.06905 1.359366  -1.582146      1.987081 
1 1 1 6  36 9  o 43.22206 0.9994700 18.72086       0.8575217 19.50910       1.305589  18.12282       1.137210  44.00352 1.483505  42.44060 1.339767  1.562920       1.998940 
1 1 1 6  36 10 o 48.47548 2.162764  27.69356       1.313237  20.12416       3.576235  28.87334       1.411875  43.40378 4.119728  53.54719 1.318347  -10.14341      4.325529 
1 1 1 6  36 11 o 19.17941 1.947129  3.608979       0.7234865 4.592704       1.223904  3.080596       0.8969846 21.05384 2.906606  17.30498 2.591695  3.748863       3.894258 
1 1 1 6  36 12 o 51.43179 2.429539  31.33204       2.018623  34.35506       2.343628  22.64338       3.973227  57.89105 2.024171  44.97252 4.417394  12.91853       4.859078 
1 1 1 6  36 13 o 21.68275 3.299669  6.769347       1.056663  3.833949       2.779653  7.265189       1.142427  16.91843 6.235893  26.44707 2.159838  -9.528639      6.599338 
1 1 1 6  36 14 o 8.511993 3.949460  -0.7563615     1.610576  -0.7563615     1.610576  ?              ?         8.511993 3.949460  ?        ?         ?              ?        
1 1 1 6  37 0  o 80.80681 1.218946  65.55388       1.967054  65.71883       2.741914  65.37896       2.823550  80.91667 1.695942  80.69695 1.751313  0.000000       0.000000 
1 1 1 6  37 1  o 47.87741 0.7578673 22.94248       0.7252831 23.81395       1.046784  22.13783       1.005851  48.75072 1.073609  47.00410 1.069960  1.746620       1.515735 
1 1 1 6  37 2  o 36.89619 0.8088551 13.64274       0.5958642 14.74554       0.8527960 12.59077       0.8329141 38.35513 1.111710  35.43724 1.175196  2.917896       1.617710 
1 1 1 6  37 3  o 31.50999 1.060783  9.927232       0.6652483 10.39435       0.9999303 9.556295       0.8910597 32.16721 1.554269  30.85277 1.444052  1.314444       2.121565 
1 1 1 6  37 4  o 52.36089 0.9963170 27.13771       1.028678  25.41492       1.330333  29.69955       1.622258  50.33378 1.321511  54.38800 1.491374  -4.054222      1.992634 
1 1 1 6  37 5  o 38.61101 0.9838828 14.94556       0.7569124 15.16904       1.123871  14.76004       1.023962  38.86913 1.445712  38.35289 1.334922  0.5162392      1.967766 
1 1 1 6  37 6  o 98.96707 1.162808  98.25779       2.285682  96.35120       3.044833  100.7192       3.459637  97.90082 1.555060  100.0333 1.729242  -2.132500      2.325616 
1 1 1 6  37 7  o 52.00407 0.9061086 26.83614       0.9325439 29.24056       1.448749  25.13510       1.218554  53.96035 1.342420  50.04780 1.217391  3.912548       1.812217 
1 1 1 6  37 8  o 54.98986 0.9212189 30.26600       1.006396  31.63361       1.527044  29.21586       1.338114  56.06823 1.361773  53.91149 1.241029  2.156742       1.842438 
1 1 1 6  37 9  o 87.52553 1.058887  77.29118       1.850554  76.93559       2.691738  77.60988       2.548306  87.31214 1.541446  87.73891 1.452210  -0.4267654     2.117774 
1 1 1 6  37 10 o 47.91838 1.140135  22.98283       1.044455  24.00446       1.774354  22.44115       1.292010  48.65208 1.823513  47.18469 1.369099  1.467384       2.280270 
1 1 1 6  37 11 o 39.58630 1.237023  16.08514       0.9421326 15.36393       1.541294  16.51537       1.190419  38.77539 1.987464  40.39720 1.473393  -1.621811      2.474045 
1 1 1 6  37 12 o 33.56769 1.362280  11.68219       0.9042076 10.97414       1.359191  12.24433       1.211073  32.56501 2.086889  34.57036 1.751606  -2.005348      2.724560 
1 1 1 6  37 13 o 10.96913 4.212227  1.188580       1.302066  1.188580       1.302066  ?              ?         10.96913 4.212227  ?        ?         ?              ?        
1 1 1 6  38 0  o 50.10825 1.062486  25.24673       1.055963  25.40603       1.418668  25.04884       1.581237  50.29979 1.412674  49.91671 1.587405  0.000000       0.000000 
1 1 1 6  38 1  o 35.95933 0.8058058 12.96123       0.5794911 12.94616       0.8149235 12.97665       0.8242037 35.93861 1.133771  35.98005 1.145362  -0.4143524E-01 1.611612 
1 1 1 6  38 2  o 60.35624 0.7733151 36.51207       0.9334095 36.42725       1.327822  36.59492       1.312394  60.28600 1.101269  60.42649 1.085943  -0.1404915     1.546630 
1 1 1 6  38 3  o 54.80898 0.8405887 30.15266       0.9151401 30.38992       1.227308  29.85555       1.373384  55.06108 1.114497  54.55687 1.258672  0.5042114      1.681177 
1 1 1 6  38 4  o 7.156667 2.170612  -0.9296359E-01 0.5655069 0.2320747      0.8189998 -0.3891394     0.7817922 7.911559 3.242179  6.401774 2.886953  1.509785       4.341223 
1 1 1 6  38 5  o 52.54680 0.9660802 27.72266       1.015038  27.44348       1.417077  28.01683       1.454618  52.27694 1.355356  52.81665 1.377045  -0.5397072     1.932160 
1 1 1 6  38 6  o 57.99732 0.9109399 33.76665       1.054087  33.89261       1.546660  33.65741       1.440413  58.09025 1.331256  57.90440 1.243786  0.1858559      1.821880 
1 1 1 6  38 7  o 29.14724 1.163020  8.525791       0.6760205 9.402792       0.9985220 7.783640       0.9185517 30.52477 1.635593  27.76970 1.653874  2.755072       2.326041 
1 1 1 6  38 8  f 42.76872 1.071418  18.50855       0.9126511 19.20361       1.250167  17.71547       1.335413  43.65093 1.432005  41.88651 1.594085  1.764420       2.142836 
1 1 1 6  38 9  o 48.74599 1.148812  24.28516       1.059889  23.21471       1.798185  24.85504       1.312027  47.82190 1.880085  49.67008 1.320742  -1.848183      2.297625 
1 1 1 6  38 10 o 40.76328 1.184614  16.74577       0.9371739 17.27786       1.531885  16.42751       1.184753  41.21256 1.858517  40.31400 1.469406  0.8985634      2.369227 
1 1 1 6  38 11 o 22.17384 3.260810  6.833381       1.344817  3.110773       2.456571  8.426409       1.607005  16.09191 5.868989  28.25576 2.843676  -12.16386      6.521620 
1 1 1 6  38 12 f 19.14169 5.180604  4.876841       2.031625  4.876841       2.031625  ?              ?         19.14169 5.180604  ?        ?         ?              ?        
1 1 1 6  38 13 o 33.30936 2.450112  11.81708       1.632233  11.81708       1.632233  ?              ?         33.30936 2.450112  ?        ?         ?              ?        
1 1 1 6  39 0  o 97.24711 1.385500  94.81517       2.685885  91.79201       3.652336  98.37548       3.963550  95.57300 1.912465  98.92122 2.005224  0.000000       0.000000 
1 1 1 6  39 1  o 59.38448 0.7574662 35.33606       0.8992465 34.92415       1.250571  35.77709       1.293994  59.02782 1.059306  59.74114 1.083001  -0.7133179     1.514932 
1 1 1 6  39 2  o 91.38213 1.021705  83.81406       1.843049  84.36457       2.849045  83.41791       2.416878  91.60688 1.555039  91.15739 1.325662  0.4494934      2.043411 
1 1 1 6  39 3  o 8.350847 2.308806  0.4518397      0.5583287 0.7131636      0.6630628 -0.1849793     1.035078  8.804879 3.064791  7.896815 3.453895  0.9080644      4.617611 
1 1 1 6  39 4  o 37.55808 1.024752  14.18592       0.7638153 14.08859       1.151869  14.26231       1.020430  37.43134 1.538643  37.68483 1.353901  -0.2534828     2.049505 
1 1 1 6  39 5  o 74.59752 0.9741791 55.94447       1.453333  55.40870       2.041150  56.49538       2.069795  74.23617 1.374768  74.95887 1.380620  -0.7227020     1.948358 
1 1 1 6  39 6  o 41.73495 0.9845838 17.57874       0.8188872 15.90273       1.159642  19.24575       1.156527  39.73204 1.459329  43.73785 1.322112  -4.005806      1.969168 
1 1 1 6  39 7  o 49.82502 0.9760606 24.89988       0.9693472 26.29606       1.444414  23.75582       1.307515  51.08119 1.413841  48.56884 1.346043  2.512344       1.952121 
1 1 1 6  39 8  o 60.52873 1.078843  36.86509       1.285100  36.25043       1.668213  37.76226       2.015445  59.96077 1.391087  61.09668 1.649390  -1.135910      2.157686 
1 1 1 6  39 9  o 78.20976 1.167712  62.04980       1.756611  61.61847       2.907131  62.29783       2.204579  77.85648 1.866981  78.56304 1.403064  -0.7065659     2.335424 
1 1 1 6  39 10 o 51.04105 1.242000  20.70030       1.097476  40.55794       2.420043  15.55911       1.231378  62.94559 1.922329  39.13649 1.573184  23.80910       2.484000 
1 1 1 6  39 11 o 20.17331 5.514356  5.287589       2.287758  5.287589       2.287758  ?              ?         20.17331 5.514356  ?        ?         ?              ?        
1 1 1 6  39 12 o 11.71027 4.351686  1.500715       1.358927  1.500715       1.358927  ?              ?         11.71027 4.351686  ?        ?         ?              ?        
1 1 1 6  40 0  o 57.51028 1.099058  33.25393       1.259491  33.45148       1.729528  33.03088       1.837774  57.70233 1.500914  57.31823 1.605917  0.000000       0.000000 
1 1 1 6  40 1  o 43.27131 0.8427153 18.86787       0.7227302 18.14175       1.086110  19.44490       0.9682100 42.51002 1.277475  44.03259 1.099424  -1.522568      1.685431 
1 1 1 6  40 2  o 58.02611 0.8485299 33.43306       0.9632658 32.14146       1.229180  35.48870       1.550695  56.60851 1.085685  59.44371 1.304339  -2.835197      1.697060 
1 1 1 6  40 3  o 19.94208 1.340334  4.156637       0.5159602 4.851471       0.6877987 3.262399       0.7802745 21.94674 1.566972  17.93743 2.174990  4.009315       2.680668 
1 1 1 6  40 4  o 55.61357 1.014307  31.08450       1.112951  30.77184       1.455783  31.52425       1.726525  55.30852 1.316057  55.91863 1.543783  -0.6101112     2.028613 
1 1 1 6  40 5  o 52.11208 0.9088467 27.35662       0.9452239 26.60810       1.370887  28.03496       1.305039  51.42001 1.333029  52.80415 1.235736  -1.384136      1.817693 
1 1 1 6  40 6  o 17.09497 2.402697  3.602167       0.7115385 2.079103       1.334102  4.207650       0.8411645 13.85315 4.337607  20.33678 2.068086  -6.483628      4.805394 
1 1 1 6  40 7  o 16.99918 2.171842  3.020048       0.7141541 2.294995       0.9617808 3.911092       1.066205  14.53045 3.371787  19.46791 2.738365  -4.937455      4.343684 
1 1 1 6  40 8  o 8.754797 2.537152  0.3774061      0.6842454 0.3126534      1.159327  0.4120202      0.8476247 9.153739 3.814830  8.355854 3.345989  0.7978849      5.074304 
1 1 1 6  40 9  o 13.65183 3.003301  2.145200       0.9295629 2.570818       1.194319  1.491164       1.480509  15.04545 3.927351  12.25821 4.544797  2.787239       6.006602 
1 1 1 6  40 10 o 28.89293 1.360961  8.822817       0.7612840 7.443056       1.174234  9.823283       0.9998943 26.76723 2.193416  31.01863 1.611764  -4.251398      2.721922 
1 1 1 6  40 11 o 9.856628 3.945543  0.7807072      1.178005  0.7807072      1.178005  ?              ?         9.856628 3.945543  ?        ?         ?              ?        
1 1 1 6  41 0  f 7.702655 2.602933  0.5700234      0.6774209 1.670331       0.8536270 -1.301613      1.113325  11.01106 4.155832  4.394248 3.135298  0.000000       0.000000 
1 1 1 6  41 1  o 50.23158 0.8351243 25.48832       0.8319518 26.56099       1.121142  24.17383       1.241097  51.43185 1.089929  49.03131 1.265616  2.400539       1.670249 
1 1 1 6  41 2  o 29.30919 1.152401  8.733731       0.6411330 8.879643       0.7945508 8.461428       1.085432  29.70648 1.337336  28.91190 1.877136  0.7945766      2.304801 
1 1 1 6  41 3  f 9.938719 2.271118  0.8809201      0.5332212 0.4276137      0.6929944 1.538785       0.8348376 7.896341 3.064161  11.98110 3.353032  -4.084756      4.542236 
1 1 1 6  41 4  f 55.01833 0.9210877 30.31788       1.007874  31.88310       1.522010  29.09549       1.345037  56.26224 1.352603  53.77442 1.250629  2.487823       1.842175 
1 1 1 6  41 5  o 56.78940 1.099519  32.84744       1.180693  31.74423       2.013186  33.42584       1.457710  55.95905 1.798803  57.61975 1.264940  -1.660698      2.199038 
1 1 1 6  41 6  o 35.11483 1.243392  12.28722       0.8423776 11.74787       1.050006  13.26128       1.411077  34.10437 1.539401  36.12529 1.953033  -2.020924      2.486783 
1 1 1 6  41 7  o 27.38734 1.672839  7.824047       0.9006522 9.099775       1.245477  6.425691       1.303964  29.84521 2.086561  24.92947 2.615306  4.915737       3.345678 
1 1 1 6  41 8  o 9.714334 2.784991  0.4925533      0.8878240 1.112231       1.153492  -0.4081255     1.390646  10.84200 4.013211  8.586666 3.862491  2.255335       5.569983 
1 1 1 6  41 9  o 10.09393 2.689647  0.9603207      0.7290849 0.7719004      1.215607  1.066180       0.9111599 10.01349 4.008151  10.17436 3.587691  -0.1608648     5.379294 
1 1 1 6  41 10 o 18.44213 3.592100  3.925120       1.277647  3.925120       1.277647  ?              ?         18.44213 3.592100  ?        ?         ?              ?        
1 1 1 6  41 11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 6  42 0  o 78.61511 1.238684  62.24101       1.941277  61.75388       2.655277  62.80037       2.845324  78.30262 1.697298  78.92760 1.804587  0.000000       0.000000 
1 1 1 6  42 1  o 46.49246 0.8510311 21.70003       0.7860394 21.38399       1.049095  22.10452       1.186865  46.12183 1.137309  46.86308 1.266312  -0.7412491     1.702062 
1 1 1 6  42 2  o 42.00533 0.7996051 17.74325       0.6715389 17.98290       0.9420307 17.49564       0.9575586 42.29716 1.113586  41.71350 1.147780  0.5836601      1.599210 
1 1 1 6  42 3  o 50.91197 0.9336036 26.13240       0.9493267 25.70403       1.372427  26.52539       1.314544  50.50050 1.358826  51.32344 1.280646  -0.8229485     1.867207 
1 1 1 6  42 4  o 14.65859 2.398754  2.300660       0.6732295 2.489223       1.103808  2.188965       0.8495367 15.06125 3.688711  14.25594 3.067490  0.8053064      4.797508 
1 1 1 6  42 5  o 33.89868 1.100075  11.62292       0.7427801 11.52062       1.098437  11.70911       1.008248  33.74411 1.627597  34.05325 1.480399  -0.3091354     2.200149 
1 1 1 6  42 6  o 61.22706 1.202435  38.16353       1.463375  37.28193       2.179300  38.88746       1.974825  60.52399 1.800360  61.93012 1.594398  -1.406128      2.404871 
1 1 1 6  42 7  o 28.10069 1.558065  8.284909       0.8023629 7.772127       1.433972  8.518626       0.9680969 27.27553 2.628679  28.92584 1.673412  -1.650309      3.116129 
1 1 1 6  42 8  f 13.76031 3.009872  2.534955       0.8741999 -1.135551      2.922421  2.895678       0.9161498 11.26240 5.261928  16.25822 2.923941  -4.995821      6.019744 
1 1 1 6  42 9  o 33.26242 1.851443  11.46936       1.194350  10.38290       1.489661  13.42465       1.998419  31.32067 2.378080  35.20417 2.838328  -3.883499      3.702887 
1 1 1 6  42 10 o 16.02766 4.350832  3.206546       1.430285  3.206546       1.430285  ?              ?         16.02766 4.350832  ?        ?         ?              ?        
1 1 1 6  43 0  o 97.77529 1.774205  97.45036       3.278742  95.81734       5.599511  98.30238       4.044620  96.90489 2.894873  98.64569 2.052052  0.000000       0.000000 
1 1 1 6  43 1  o 55.95175 0.8546615 31.18988       0.9377681 33.04146       1.498126  29.99697       1.202491  57.27422 1.307854  54.62927 1.100592  2.644951       1.709323 
1 1 1 6  43 2  o 38.81252 0.9336460 15.13405       0.7082776 15.38090       1.132290  14.97539       0.9078126 39.04193 1.450094  38.58311 1.176438  0.4588165      1.867292 
1 1 1 6  43 3  o 38.45236 1.225361  15.41101       0.8899933 13.60425       1.480266  16.43389       1.113787  36.54179 2.025443  40.36293 1.379715  -3.821148      2.450721 
1 1 1 6  43 4  o 58.55587 0.9396031 34.57538       1.099872  33.36115       1.529151  35.87690       1.583161  57.49126 1.329899  59.62048 1.327699  -2.129211      1.879206 
1 1 1 6  43 5  o 60.39193 1.085052  37.58695       1.272360  34.25020       2.006502  39.83104       1.645501  57.99876 1.729780  62.78510 1.310423  -4.786339      2.170103 
1 1 1 6  43 6  o 41.93435 2.157786  19.28192       1.102024  17.95277       3.286737  19.45027       1.169736  40.04261 4.104049  43.82608 1.334520  -3.783466      4.315572 
1 1 1 6  43 7  o 78.16446 1.741954  0.000000       0.000000  ?              ?         62.59792       2.723178  ?        ?         78.16446 1.741954  ?              ?        
1 1 1 6  43 8  o 11.45182 2.712039  1.379954       0.7084812 1.996884       1.202542  1.051975       0.8768098 12.93529 4.127646  9.968349 3.518973  2.966945       5.424079 
1 1 1 6  43 9  o 20.55249 3.194665  4.688981       1.313166  4.688981       1.313166  ?              ?         20.55249 3.194665  ?        ?         ?              ?        
1 1 1 6  44 0  o 19.66666 2.214961  4.378830       0.7516090 4.881940       0.9752524 3.642906       1.179512  21.58255 2.305872  17.75077 3.782481  0.000000       0.000000 
1 1 1 6  44 1  o 38.55802 1.044792  15.33098       0.7628512 14.13471       1.279411  15.99089       0.9502414 37.28728 1.715613  39.82876 1.192909  -2.541477      2.089583 
1 1 1 6  44 2  o 51.75944 0.8722047 26.94039       0.8875902 27.52198       1.395542  26.54531       1.150214  52.18663 1.337069  51.33224 1.120362  0.8543968      1.744409 
1 1 1 6  44 3  o 22.32367 1.493736  5.091577       0.6639424 5.441020       0.9975335 4.813652       0.8896181 22.99065 2.169433  21.65668 2.053911  1.333965       2.987473 
1 1 1 6  44 4  o 59.35794 1.130813  35.85293       1.278095  35.85341       2.165772  35.85268       1.583161  59.19997 1.829200  59.51591 1.330032  -0.3159409     2.261627 
1 1 1 6  44 5  o 70.54130 1.213567  50.68560       1.620531  51.78643       2.792788  50.12681       1.989763  70.85285 1.970837  70.22974 1.416610  0.6231079      2.427134 
1 1 1 6  44 6  f 29.84869 1.556043  9.305474       0.8600694 9.348884       1.534775  9.285602       1.038442  29.64788 2.588338  30.04951 1.727886  -0.4016323     3.112087 
1 1 1 6  44 7  o 12.63552 2.742212  1.820294       0.7404545 2.071684       1.212535  1.670799       0.9350498 13.21604 4.134688  12.05500 3.603230  1.161042       5.484425 
1 1 1 6  44 8  o 33.33676 2.137471  12.74445       1.344520  9.506404       2.066142  15.12276       1.770734  28.89445 3.575327  37.77907 2.343538  -8.884619      4.274943 
1 1 1 6  45 0  o 30.12994 1.664373  9.703473       0.9203912 10.28166       1.136630  8.602328       1.568577  31.72534 1.803552  28.53454 2.797811  0.000000       0.000000 
1 1 1 6  45 1  o 47.39259 0.8871978 22.61466       0.8350544 23.65980       1.269144  21.81678       1.108901  48.32673 1.313087  46.45845 1.193433  1.868279       1.774396 
1 1 1 6  45 2  o 11.70446 2.560218  1.533022       0.6597166 1.656299       0.9563981 1.421121       0.9112022 12.09909 3.649749  11.30984 3.591405  0.7892456      5.120436 
1 1 1 6  45 3  o 11.91153 2.802994  1.426100       0.7232046 2.096028       1.356285  1.159945       0.8548782 13.41866 4.390533  10.40440 3.485729  3.014267       5.605987 
1 1 1 6  45 4  o 11.49277 2.930041  1.432871       0.8617458 1.361245       1.280388  1.492182       1.165135  11.38651 4.225516  11.59902 4.060244  -0.2125082     5.860082 
1 1 1 6  45 5  o 36.18917 1.342136  13.55874       0.9496462 13.71911       1.512488  13.45437       1.220126  36.22878 2.087413  36.14956 1.687609  0.7921600E-01  2.684272 
1 1 1 6  45 6  o 21.90785 1.900786  5.161078       0.8169056 5.044037       1.273640  5.242880       1.064772  21.54238 2.956128  22.27333 2.390241  -0.7309532     3.801571 
1 1 1 6  45 7  o 22.74446 2.099827  5.653440       0.9431590 5.538637       1.236710  5.813029       1.458129  22.62319 2.733279  22.86572 3.188461  -0.2425289     4.199655 
1 1 1 6  46 0  o 73.37546 1.460582  55.54765       2.090424  53.23949       3.287543  57.11432       2.708495  71.88033 2.291939  74.87058 1.811137  0.000000       0.000000 
1 1 1 6  46 1  o 26.94733 1.151008  7.549229       0.6124489 8.652664       0.8513500 6.365677       0.8817151 29.08218 1.463697  24.81248 1.776757  4.269701       2.302016 
1 1 1 6  46 2  o 38.53753 1.063558  15.21659       0.8194857 15.01621       1.168316  15.41065       1.149762  38.27415 1.526248  38.80092 1.481617  -0.5267715     2.127115 
1 1 1 6  46 3  o 19.54206 2.016897  4.075320       0.7568742 4.257480       1.266870  3.974214       0.9438317 19.68721 3.217496  19.39691 2.432943  0.2903023      4.033794 
1 1 1 6  46 4  o 9.951136 2.672830  0.9498395      0.7340497 1.001473       1.065203  0.9031456      1.012972  10.12538 3.832550  9.776896 3.726612  0.3484802      5.345660 
1 1 1 6  46 5  o 9.782955 2.669841  0.7920529      0.7605562 1.429324       1.141037  0.2825625      1.020248  11.26148 4.010397  8.304433 3.525466  2.957045       5.339682 
1 1 1 6  47 0  o 26.64016 2.908883  8.550214       1.069294  8.937023       1.213440  7.206116       2.261964  29.34964 2.088479  23.93068 5.429977  0.000000       0.000000 
1 1 1 6  47 1  o 32.47522 1.148961  10.87189       0.7409852 10.55193       1.105647  11.13278       0.9983681 31.98210 1.728540  32.96833 1.514132  -0.9862328     2.297922 
1 1 1 6  47 2  o 8.942962 2.554705  0.5829302      0.7037463 0.4173039      0.9482774 0.7859841      1.049969  8.389958 3.470389  9.495965 3.749995  -1.106007      5.109410 
1 1 1 6  47 3  o 10.72531 2.722531  1.147039       0.7580619 1.866833       1.166668  0.6210912      0.9972743 12.47433 4.072073  8.976292 3.614820  3.498043       5.445062 
1 1 1 7  0  1  o 306.2703 4.810694  933.7854       27.46390  959.3928       48.83825  921.9425       33.21295  309.1768 7.909584  303.3638 5.478101  0.000000       0.000000 
1 1 1 7  0  2  o 450.3034 5.752140  2033.752       51.75506  2008.666       72.28571  2060.137       74.13473  447.4615 8.083201  453.1453 8.185983  0.000000       0.000000 
1 1 1 7  0  3  o 288.5567 3.695463  834.6168       21.31136  833.2280       30.10920  836.0109       30.16851  288.3160 5.225396  288.7974 5.226951  0.000000       0.000000 
1 1 1 7  0  4  o 200.3328 3.187838  394.0699       11.72734  381.8965       13.94974  423.4091       21.65617  195.2556 3.574849  205.4100 5.279176  0.000000       0.000000 
1 1 1 7  0  5  o 96.97176 1.343989  94.07768       2.602949  96.49133       3.757119  91.84988       3.609563  98.16723 1.915258  95.77628 1.886003  0.000000       0.000000 
1 1 1 7  0  6  o 45.36758 1.216488  20.70326       1.098464  19.50115       1.562180  21.87891       1.544889  44.05047 1.779465  46.68469 1.659180  0.000000       0.000000 
1 1 1 7  0  7  o 365.1069 5.713549  1344.625       39.63260  1361.407       49.15732  1313.453       66.99355  368.5710 6.673522  361.6427 9.275918  0.000000       0.000000 
1 1 1 7  0  8  o 807.2675 10.35947  6562.547       167.1149  6621.107       238.5226  6506.087       234.2087  810.7803 14.72028  803.7548 14.58038  0.000000       0.000000 
1 1 1 7  0  9  o 126.5360 2.576735  157.5711       6.385857  175.7610       10.27234  146.1136       8.152600  132.3641 3.887734  120.7080 3.382864  0.000000       0.000000 
1 1 1 7  0  10 o 116.6006 2.355037  135.9574       5.457818  132.0064       7.335519  140.8568       8.168545  114.7186 3.202696  118.4825 3.453626  0.000000       0.000000 
1 1 1 7  0  11 o 41.57262 2.226359  18.79019       1.698682  23.09157       2.233406  12.88709       2.616395  47.86880 2.344829  35.27644 3.785298  0.000000       0.000000 
1 1 1 7  0  12 o 99.31676 2.172569  99.35755       4.088481  98.08994       6.952098  100.0278       5.055039  98.76260 3.529450  99.87093 2.534404  0.000000       0.000000 
1 1 1 7  0  13 o 10.82310 5.186856  -0.6859186     1.977640  -0.9318465     2.117532  0.9930333      5.532802  7.347353 4.990711  14.29886 9.094322  0.000000       0.000000 
1 1 1 7  0  14 o 67.14880 1.945782  45.67950       2.479815  46.34188       3.084433  44.46876       4.170142  67.91750 2.276327  66.38011 3.156361  0.000000       0.000000 
1 1 1 7  0  15 f 134.1536 2.058847  180.8427       5.507604  183.3004       7.587604  178.1057       8.007178  135.1375 2.810071  133.1697 3.009801  0.000000       0.000000 
1 1 1 7  0  16 o 49.16636 2.773676  24.04893       2.363001  23.26996       2.732074  26.36199       4.707876  47.89402 2.873676  50.43870 4.745007  0.000000       0.000000 
1 1 1 7  0  17 o 50.96250 3.366499  27.74566       2.564641  28.11357       2.845965  26.15587       5.916018  52.64837 2.718151  49.27663 6.159944  0.000000       0.000000 
1 1 1 7  0  18 o 12.88802 5.501691  1.256040       2.064890  0.4971817      2.309440  4.280699       4.610672  9.240644 5.876435  16.53540 9.302791  0.000000       0.000000 
1 1 1 7  0  19 o 60.68172 2.507645  38.49166       2.774991  39.31492       3.351135  36.69551       4.949885  62.13005 2.707955  59.23339 4.221387  0.000000       0.000000 
1 1 1 7  0  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 7  0  21 o 6.814863 3.534124  -5.964361      2.412132  -2.523463      3.587864  -8.802373      3.258421  8.149371 5.772753  5.480355 4.078659  0.000000       0.000000 
1 1 1 7  1  0  o 346.5111 6.268562  1204.614       43.35506  1229.972       62.59297  1181.228       60.10908  350.0069 8.954667  343.0154 8.774589  0.000000       0.000000 
1 1 1 7  1  1  o 126.6125 1.414123  161.6990       3.418890  165.0435       4.267928  155.7089       5.711701  128.4595 1.661196  124.7654 2.288976  3.694107       2.828247 
1 1 1 7  1  2  o 253.1411 2.480848  633.9195       12.25487  609.1022       15.56100  674.4478       19.88564  246.7141 3.153650  259.5681 3.830525  -12.85394      4.961697 
1 1 1 7  1  3  o 273.9464 2.475938  751.2585       13.56332  743.4067       18.97854  759.4554       19.39099  272.4854 3.482486  275.4072 3.520421  -2.921783      4.951876 
1 1 1 7  1  4  o 136.4651 1.556521  185.6932       3.971991  184.5558       4.819003  188.1030       7.014580  135.8282 1.773934  137.1020 2.558161  -1.273834      3.113042 
1 1 1 7  1  5  o 250.0961 2.448729  626.9094       12.14751  619.1173       18.33703  633.0031       16.21615  248.6943 3.686661  251.4978 3.223915  -2.803482      4.897458 
1 1 1 7  1  6  o 172.0607 2.582689  0.000000       0.000000  ?              ?         296.1696       8.887584  ?        ?         172.0607 2.582689  ?              ?        
1 1 1 7  1  7  o 140.0504 1.843752  196.1777       5.163729  194.0866       7.233882  198.3501       7.373347  139.2898 2.596703  140.8109 2.618172  -1.521164      3.687505 
1 1 1 7  1  8  f 200.2044 2.358302  385.9329       9.262194  493.5363       14.90214  318.1994       11.82327  222.0842 3.355065  178.3246 3.315099  43.75964       4.716603 
1 1 1 7  1  9  o 387.7745 3.796888  1506.797       29.12991  1504.554       38.46591  1509.815       44.60409  387.5015 4.963324  388.0475 5.747247  -0.5459595     7.593775 
1 1 1 7  1  10 f 271.2949 2.863453  737.7307       15.53679  736.8791       21.95114  738.5855       21.99360  271.1383 4.047960  271.4516 4.051108  -0.3132629     5.726906 
1 1 1 7  1  11 o 109.3156 1.192850  119.4830       2.606571  122.1182       3.760972  117.0473       3.615808  110.4741 1.702197  108.1572 1.671552  2.316872       2.385699 
1 1 1 7  1  12 o 121.1416 1.415296  146.7782       3.377195  147.7705       5.261015  146.0827       4.404475  121.4774 2.165429  120.8058 1.822956  0.6715927      2.830593 
1 1 1 7  1  13 o 114.8711 1.294905  132.0729       2.974265  135.7627       4.254865  128.5472       4.159257  116.4397 1.827068  113.3025 1.835466  3.137192       2.589810 
1 1 1 7  1  14 o 105.7018 1.293275  111.8692       2.733477  109.6277       3.819845  114.2217       3.913288  104.6173 1.825627  106.7862 1.832300  -2.168877      2.586550 
1 1 1 7  1  15 o 58.68646 1.423946  34.49667       1.669963  33.82032       2.307019  35.24114       2.420429  58.08472 1.985908  59.28820 2.041240  -1.203484      2.847893 
1 1 1 7  1  16 o 62.35389 1.832138  38.59854       2.124857  37.73154       2.556691  40.53482       3.820808  61.30399 2.085256  63.40378 3.013076  -2.099785      3.664276 
1 1 1 7  1  17 o 57.78574 1.577038  33.65053       1.820992  31.71346       2.538447  35.70423       2.613747  56.06646 2.263784  59.50501 2.196241  -3.438549      3.154075 
1 1 1 7  1  18 o 38.01762 2.254469  14.77525       1.711324  15.89333       2.439890  13.69259       2.400934  39.45805 3.091752  36.57718 3.282011  2.880871       4.508938 
1 1 1 7  1  19 o 16.44336 4.678908  2.253134       2.087827  2.534128       2.332337  1.119818       4.684018  15.83222 5.724101  17.05449 7.402932  -1.222272      9.357817 
1 1 1 7  1  20 o 15.35779 4.022407  2.245338       1.753808  0.5213996      2.602985  3.678584       2.373400  12.94109 5.566512  17.77448 5.808010  -4.833391      8.044814 
1 1 1 7  1  21 o 13.10281 3.814973  1.543547       1.619222  1.174997       2.349798  1.876790       2.234408  12.65634 5.360480  13.54928 5.429670  -0.8929424     7.629945 
1 1 1 7  2  0  o 118.6210 1.902652  138.5185       4.164789  134.7696       4.977206  147.2737       7.606217  116.0236 2.146551  121.2184 3.142079  0.000000       0.000000 
1 1 1 7  2  1  o 163.3426 1.599383  267.6408       5.198415  275.2847       7.065244  258.6182       7.676015  165.8954 2.129427  160.7897 2.386973  5.105682       3.198765 
1 1 1 7  2  2  o 49.56658 0.6126595 24.28634       0.5987183 22.99487       0.7750905 26.19695       0.9427508 47.95181 0.8081975 51.18135 0.9209905 -3.229549      1.225319 
1 1 1 7  2  3  f 71.69983 1.060702  46.94750       1.449909  36.88344       1.757815  68.36845       2.564519  60.72499 1.447357  82.67467 1.550970  -21.94967      2.121403 
1 1 1 7  2  4  o 106.9582 1.099910  114.1269       2.317626  112.7119       3.018003  116.1607       3.618297  106.1545 1.421514  107.7618 1.678840  -1.607315      2.199820 
1 1 1 7  2  5  o 336.6883 3.041728  1135.112       20.48204  1138.300       29.05019  1131.962       28.88251  337.1576 4.308103  336.2190 4.295193  0.9385681      6.083455 
1 1 1 7  2  6  o 276.7581 3.086446  757.9741       15.86544  743.4209       19.07608  790.6277       28.57422  272.5560 3.499479  280.9603 5.085099  -8.404236      6.172891 
1 1 1 7  2  7  o 203.8579 2.162489  412.6487       8.763092  443.2499       13.30493  389.2032       11.64588  210.4791 3.160629  197.2366 2.952262  13.24251       4.324977 
1 1 1 7  2  8  o 316.8046 3.120282  993.8038       19.29847  1054.280       31.25755  956.5511       24.53254  324.4725 4.816671  309.1367 3.967911  15.33588       6.240564 
1 1 1 7  2  9  o 113.3422 1.416492  128.4854       3.210401  131.9416       4.569985  125.1178       4.510976  114.8471 1.989595  111.8373 2.016757  3.009758       2.832984 
1 1 1 7  2  10 o 98.30854 1.459151  96.50553       2.839684  98.08745       4.353400  95.33395       3.746440  99.00420 2.198594  97.61288 1.919029  1.391312       2.918302 
1 1 1 7  2  11 o 141.5689 1.406258  200.3926       3.979255  205.9816       5.750824  195.2586       5.511815  143.4601 2.004330  139.6778 1.973045  3.782211       2.812516 
1 1 1 7  2  12 o 51.17673 1.321340  26.21984       1.352301  26.39455       1.902995  26.04162       1.922033  51.34940 1.852986  51.00406 1.884196  0.3453407      2.642679 
1 1 1 7  2  13 o 75.44257 1.197462  56.94315       1.805378  56.07681       2.496570  57.89278       2.613845  74.84279 1.667876  76.04236 1.718677  -1.199570      2.394924 
1 1 1 7  2  14 o 128.2592 1.382614  164.7739       3.546078  166.8842       5.071088  162.7546       4.960561  129.0614 1.964602  127.4569 1.945977  1.604591       2.765228 
1 1 1 7  2  15 o 99.97120 1.316776  100.0373       2.630930  103.3316       3.809478  97.03322       3.637847  101.5413 1.875827  98.40112 1.848478  3.140152       2.633553 
1 1 1 7  2  16 o 125.0433 1.856861  156.5531       4.257490  155.3265       5.082035  159.4404       7.796899  124.3856 2.042855  125.7010 3.101366  -1.315453      3.713722 
1 1 1 7  2  17 o 79.09509 1.449748  63.06879       2.291762  61.07709       3.264315  65.00469       3.218259  77.84949 2.096555  80.34068 2.002882  -2.491196      2.899497 
1 1 1 7  2  18 f 11.39986 3.437804  -0.3370567     1.489435  1.218853       2.030054  -2.151136      2.192015  13.28328 5.224202  9.516436 4.470088  3.766840       6.875607 
1 1 1 7  2  19 o 58.85528 1.693821  35.25506       1.989742  38.56606       2.887127  32.25983       2.746013  61.50406 2.347103  56.20649 2.442790  5.297565       3.387642 
1 1 1 7  2  20 o 35.95704 4.862158  0.000000       0.000000  ?              ?         14.35288       3.496576  ?        ?         35.95704 4.862158  ?              ?        
1 1 1 7  2  21 o 11.10914 3.536811  -0.9035104E-01 1.646675  0.1230460      2.439395  -0.2689907     2.231912  11.51537 5.149655  10.70291 4.849451  0.8124599      7.073621 
1 1 1 7  3  0  o 453.8268 6.690744  2075.364       52.84027  2083.512       61.27431  2051.726       104.3650  456.0088 6.721814  451.6449 11.57071  0.000000       0.000000 
1 1 1 7  3  1  o 73.00240 0.9212024 53.54498       1.328689  54.99449       1.761241  51.63037       2.024178  74.15499 1.187540  71.84981 1.408618  2.305183       1.842405 
1 1 1 7  3  2  o 240.4991 2.174322  578.8337       10.45835  577.1442       14.75101  580.5412       14.82998  240.1465 3.071253  240.8517 3.078653  -0.7052307     4.348643 
1 1 1 7  3  3  o 341.9896 3.336437  1173.424       22.61076  1179.709       30.05430  1165.227       34.32186  343.1040 4.379766  340.8752 5.034372  2.228790       6.672874 
1 1 1 7  3  4  o 20.18884 0.8622290 4.084056       0.3474921 3.853915       0.4963233 4.305335       0.4866747 19.62981 1.264208  20.74786 1.172831  -1.118055      1.724458 
1 1 1 7  3  5  o 232.8454 2.113247  542.4428       9.840219  547.3655       14.03632  537.6852       13.79906  233.8835 3.000708  231.8073 2.976407  2.076172       4.226493 
1 1 1 7  3  6  o 321.5443 3.145034  1031.885       19.93480  1016.362       25.98394  1054.092       31.07956  318.6448 4.077258  324.4438 4.789669  -5.798950      6.290068 
1 1 1 7  3  7  o 396.2396 3.581688  1571.895       28.38021  1556.561       39.73941  1587.857       40.54404  394.2704 5.039614  398.2089 5.090801  -3.938446      7.163376 
1 1 1 7  3  8  o 318.1592 2.886246  1013.253       18.36500  1007.776       25.83522  1018.848       26.11104  317.2909 4.071221  319.0275 4.092288  -1.736603      5.772492 
1 1 1 7  3  9  o 93.65162 1.212160  87.58264       2.226950  86.98834       2.876548  88.47166       3.518241  93.25801 1.542252  94.04523 1.870505  -0.7872162     2.424321 
1 1 1 7  3  10 o 81.66162 1.282922  68.01518       2.038077  60.39720       3.174780  73.35539       2.658110  77.69109 2.043207  85.63215 1.552052  -7.941063      2.565845 
1 1 1 7  3  11 o 148.8924 1.457788  221.4701       4.335165  229.7195       6.334821  214.2038       5.945392  151.4932 2.090793  146.2915 2.032035  5.201691       2.915576 
1 1 1 7  3  12 o 112.6290 1.242847  126.8857       2.798018  124.5683       3.879310  129.3986       4.039540  111.5590 1.738681  113.6990 1.776418  -2.140053      2.485694 
1 1 1 7  3  13 o 123.3845 1.325740  152.4089       3.271011  149.9113       4.577373  155.0152       4.676021  122.3522 1.870572  124.4168 1.879176  -2.064560      2.651479 
1 1 1 7  3  14 o 23.35866 2.961901  5.690318       1.330327  4.197155       1.878601  7.192307       1.884145  19.97976 4.762043  26.73756 3.523405  -6.757809      5.923802 
1 1 1 7  3  15 o 24.80322 3.717059  6.289284       1.684879  7.020922       3.021210  5.959023       2.029843  25.71155 5.982341  23.89489 4.413356  1.816660       7.434118 
1 1 1 7  3  16 o 50.00578 1.764965  25.13939       1.754651  24.97245       2.352884  25.34855       2.633693  49.83509 2.360671  50.17647 2.624430  -0.3413849     3.529929 
1 1 1 7  3  17 o 41.82178 2.089261  17.87215       1.736658  16.46053       2.531811  19.12651       2.386626  40.20860 3.148345  43.43496 2.747356  -3.226368      4.178521 
1 1 1 7  3  18 o 41.53609 2.096126  17.62551       1.736544  16.20644       2.461951  19.03058       2.449782  39.83427 3.090243  43.23791 2.832910  -3.403641      4.192252 
1 1 1 7  3  19 o 30.81183 2.940106  9.944537       1.799136  8.653228       2.394929  11.61728       2.725785  28.52997 4.197216  33.09369 4.118284  -4.563715      5.880211 
1 1 1 7  3  20 o 31.43219 3.310721  10.49175       2.035406  13.06511       3.332330  8.960322       2.570670  34.27211 4.861576  28.59227 4.495395  5.679848       6.621442 
1 1 1 7  3  21 o 27.70025 3.622485  11.01361       1.905693  4.338736       2.983412  15.61420       2.476844  17.58609 6.462504  37.81440 3.275000  -20.22831      7.244970 
1 1 1 7  4  0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 7  4  1  o 455.5433 6.523869  2090.714       47.62803  2092.711       53.31106  2082.814       106.0132  456.9077 5.833898  454.1790 11.67087  2.728668       13.04774 
1 1 1 7  4  2  o 194.1171 1.902660  376.2496       7.288463  372.1589       9.534711  382.0000       11.30474  192.8605 2.471919  195.3737 2.893108  -2.513168      3.805320 
1 1 1 7  4  3  o 131.9986 1.406726  174.1282       3.710567  170.0309       5.121958  178.6536       5.382823  130.3670 1.964438  133.6302 2.014074  -3.263245      2.813452 
1 1 1 7  4  4  o 335.1373 3.030044  1124.542       20.30151  1106.062       28.23409  1144.326       29.21223  332.2928 4.248376  337.9817 4.321570  -5.688934      6.060088 
1 1 1 7  4  5  f 414.3461 4.045834  1722.994       33.24158  1738.874       44.32675  1702.587       50.24980  416.5935 5.320144  412.0987 6.096816  4.494812       8.091668 
1 1 1 7  4  6  o 311.5844 3.043586  973.6282       18.82710  957.3402       28.27283  986.6055       25.23624  309.2168 4.571684  313.9518 4.019126  -4.735016      6.087173 
1 1 1 7  4  7  o 296.4238 2.910130  879.6336       17.08249  878.0334       26.03919  880.8426       22.63376  296.1689 4.396003  296.6788 3.814523  -0.5098572     5.820260 
1 1 1 7  4  8  o 102.3998 1.221533  104.4222       2.459731  102.4553       3.184958  107.3292       3.871992  101.2118 1.573412  103.5878 1.868943  -2.375931      2.443066 
1 1 1 7  4  9  o 221.4496 2.208854  491.3317       9.692636  494.5264       12.88489  487.1675       14.71078  222.2935 2.898171  220.6057 3.334179  1.687759       4.417708 
1 1 1 7  4  10 f 129.9066 1.618219  168.0074       3.935587  171.4203       6.946630  166.3942       4.776025  130.8544 2.654337  128.9587 1.851765  1.895615       3.236439 
1 1 1 7  4  11 f 119.8013 1.252571  143.5956       3.000864  141.5114       4.206485  145.7557       4.282255  118.9164 1.768673  120.6862 1.774127  -1.769859      2.505141 
1 1 1 7  4  12 o 97.76241 1.252515  95.58092       2.421865  95.08791       3.192155  96.24960       3.717659  97.47253 1.637464  98.05228 1.895754  -0.5797501     2.505029 
1 1 1 7  4  13 o 68.59087 1.374726  47.35882       1.837047  48.21506       2.357578  46.03542       2.931004  69.39650 1.698629  67.78522 2.161978  1.611275       2.749453 
1 1 1 7  4  14 o 142.2836 1.574824  202.8996       4.441497  203.1983       6.748479  202.6713       5.899274  142.3532 2.370329  142.2139 2.074084  0.1392975      3.149648 
1 1 1 7  4  15 f 11.38398 3.650063  -1.030616      1.623580  -2.112993      3.189075  -0.6519211     1.886341  12.44772 5.687351  10.32025 4.576668  2.127478       7.300127 
1 1 1 7  4  16 o 52.96442 1.735556  28.30251       1.831342  27.30295       2.682434  29.17515       2.506342  52.06927 2.575832  53.85957 2.326738  -1.790295      3.471112 
1 1 1 7  4  17 o 58.28010 1.734768  34.21391       1.986116  35.08749       3.133451  33.62723       2.567828  58.84100 2.662642  57.71919 2.224415  1.121807       3.469537 
1 1 1 7  4  18 o 45.16256 2.584076  20.46823       2.098123  22.28782       4.023276  19.78853       2.458968  46.22781 4.351575  44.09731 2.788116  2.130508       5.168152 
1 1 1 7  4  19 o 56.55347 1.729719  32.66333       1.955642  32.11237       2.719515  33.25337       2.814312  56.07021 2.425098  57.03674 2.467105  -0.9665337     3.459437 
1 1 1 7  4  20 o 9.522615 3.211145  -2.508731      1.696203  -2.192615      2.286605  -2.895512      2.529302  9.471088 4.488569  9.574142 4.593318  -0.1030540     6.422291 
1 1 1 7  4  21 o 16.71743 3.881080  3.611908       1.872390  -0.3802755     3.008148  6.136839       2.392318  11.84549 5.458277  21.58936 5.518908  -9.743871      7.762160 
1 1 1 7  5  0  o 337.6729 4.314436  1142.983       29.11611  1143.206       41.19209  1142.760       41.16073  337.7057 6.103267  337.6401 6.099802  0.000000       0.000000 
1 1 1 7  5  1  o 35.33215 0.6119161 12.68592       0.4215768 13.53283       0.5498726 11.47821       0.6566326 36.78613 0.7473913 33.87818 0.9691086 2.907955       1.223832 
1 1 1 7  5  2  o 226.6636 2.215091  514.8720       9.954131  518.8369       13.25950  509.7521       15.06777  227.6802 2.911869  225.6470 3.338793  2.033203       4.430183 
1 1 1 7  5  3  o 137.2560 1.262091  188.3766       3.463377  191.4783       4.978076  185.4669       4.821579  138.3501 1.799087  136.1618 1.770532  2.188263       2.524183 
1 1 1 7  5  4  o 280.8154 2.540595  786.8053       14.23115  755.2327       19.29976  824.4286       21.06807  274.6688 3.513278  286.9619 3.670882  -12.29315      5.081190 
1 1 1 7  5  5  f 51.40179 0.8017209 25.94978       0.8098195 28.89656       1.295840  24.06143       1.037333  53.75294 1.205366  49.05064 1.057411  4.702301       1.603442 
1 1 1 7  5  6  o 258.5626 2.349056  668.9617       12.14729  666.5675       17.11083  671.3943       17.24771  258.0965 3.314812  259.0286 3.329306  -0.9320679     4.698112 
1 1 1 7  5  7  o 260.7256 2.564432  679.1261       13.20417  673.3500       17.31710  687.1483       20.40843  259.4167 3.337700  262.0345 3.894226  -2.617798      5.128863 
1 1 1 7  5  8  o 35.85058 1.644800  12.87456       1.174754  13.06080       1.598955  12.65612       1.731678  36.13334 2.212575  35.56782 2.434333  0.5655212      3.289600 
1 1 1 7  5  9  o 273.5223 2.700137  749.9869       14.63726  743.6599       22.19759  754.8547       19.46999  272.4728 4.073358  274.5717 3.545520  -2.098938      5.400274 
1 1 1 7  5  10 f 39.08447 1.407802  15.19469       1.095943  14.33305       1.470958  16.26977       1.643083  37.84709 1.943291  40.32185 2.037460  -2.474758      2.815603 
1 1 1 7  5  11 f 96.85527 1.253172  92.89324       2.363928  98.12333       3.851073  89.73108       2.994462  99.01239 1.944743  94.69815 1.581056  4.314240       2.506345 
1 1 1 7  5  12 o 55.09554 1.372754  30.35670       1.479350  30.22669       1.901041  30.55630       2.355492  54.95290 1.729701  55.23819 2.132123  -0.2852859     2.745508 
1 1 1 7  5  13 o 31.45350 2.777320  8.803720       1.541300  7.693250       1.756782  12.51573       3.211954  27.67950 3.173435  35.22749 4.558875  -7.547989      5.554640 
1 1 1 7  5  14 o 61.08761 1.530346  37.37781       1.817078  37.50731       2.941215  37.29787       2.310814  61.15674 2.404653  61.01847 1.893537  0.1382637      3.060692 
1 1 1 7  5  15 o 85.38566 1.289219  73.01939       2.199798  74.03999       3.185392  72.08887       3.041557  85.95276 1.852990  84.81856 1.792979  1.134201       2.578439 
1 1 1 7  5  16 o 34.29819 2.302352  11.83618       1.573468  11.12756       2.116658  12.71144       2.352405  33.16564 3.191041  35.43075 3.319722  -2.265110      4.604704 
1 1 1 7  5  17 o 60.31763 1.697293  36.63869       2.037644  38.22868       3.060171  35.37223       2.731145  61.46352 2.489421  59.17176 2.307811  2.291759       3.394585 
1 1 1 7  5  18 o 45.25661 2.704824  22.40548       2.091223  18.63300       4.025739  23.79966       2.447327  42.08017 4.783415  48.43304 2.526505  -6.352871      5.409648 
1 1 1 7  5  19 o 11.93797 3.643428  -0.6365826     1.768263  1.646599       2.352894  -3.599594      2.680395  14.26947 5.620409  9.606470 4.637810  4.662998       7.286856 
1 1 1 7  5  20 o 35.76733 2.708787  13.73204       1.921569  11.57942       2.658872  16.08560       2.780203  32.67653 4.068475  38.85814 3.577376  -6.181610      5.417574 
1 1 1 7  5  21 o 29.18667 5.352484  11.01158       3.007848  11.01158       3.007848  ?              ?         29.18667 5.352484  ?        ?         ?              ?        
1 1 1 7  6  0  o 52.74956 0.8265050 27.61006       0.8651901 25.77255       1.146053  30.04504       1.319279  50.72739 1.130870  54.77173 1.205643  0.000000       0.000000 
1 1 1 7  6  1  o 233.3018 2.486352  550.3211       10.64997  558.7274       12.79586  531.3703       19.21237  236.2880 2.707683  230.3155 4.170879  5.972488       4.972704 
1 1 1 7  6  2  o 142.4291 1.690281  204.0290       4.759545  195.6633       7.221139  210.4549       6.328810  139.8268 2.582173  145.0315 2.181875  -5.204666      3.380561 
1 1 1 7  6  3  o 56.37342 0.7038625 31.77478       0.7934792 31.15948       1.112180  32.41265       1.132391  55.81773 0.9962606 56.92911 0.9945625 -1.111385      1.407725 
1 1 1 7  6  4  o 125.0304 1.526298  154.3208       3.672343  149.1143       4.568694  163.8262       6.173126  122.0956 1.870950  127.9653 2.412030  -5.869774      3.052597 
1 1 1 7  6  5  o 306.7560 2.992511  944.1157       18.23875  923.2649       27.24333  961.0518       24.55293  303.6584 4.485852  309.8536 3.962021  -6.195221      5.985021 
1 1 1 7  6  6  o 152.5862 1.539751  232.1505       4.628363  237.0951       7.232069  228.7205       6.023427  153.9545 2.348768  151.2178 1.991639  2.736679       3.079503 
1 1 1 7  6  7  o 242.0219 2.206236  585.7806       10.67567  576.6432       14.86979  595.5004       15.33638  240.0759 3.096894  243.9680 3.143113  -3.892090      4.412472 
1 1 1 7  6  8  o 307.2782 2.790464  945.1072       17.14582  934.4403       23.97240  956.2791       24.53303  305.5057 3.923398  309.0508 3.969093  -3.545105      5.580927 
1 1 1 7  6  9  o 154.6621 1.484138  239.3194       4.590770  239.6039       6.505044  239.0370       6.479689  154.7536 2.101743  154.5706 2.096028  0.1829987      2.968275 
1 1 1 7  6  10 o 116.8894 1.224636  136.6825       2.862715  135.0817       4.018100  138.3326       4.079583  116.1945 1.729040  117.5842 1.734749  -1.389687      2.449272 
1 1 1 7  6  11 o 131.4972 1.326699  173.0675       3.489141  173.1469       4.937241  172.9883       4.931546  131.5273 1.876888  131.4671 1.875582  0.6016541E-01  2.653397 
1 1 1 7  6  12 o 49.10856 1.336638  24.07533       1.310884  22.81121       1.796501  25.51487       1.917109  47.73402 1.881783  50.48310 1.898763  -2.749088      2.673277 
1 1 1 7  6  13 o 100.8717 1.413807  103.0194       2.765482  106.7060       3.540010  97.24641       4.429934  103.2347 1.714545  98.50875 2.248497  4.725945       2.827615 
1 1 1 7  6  14 o 31.58877 2.335868  10.17515       1.454394  8.833488       2.149379  11.30827       1.975281  29.62301 3.627888  33.55453 2.943389  -3.931520      4.671735 
1 1 1 7  6  15 o 100.5359 1.307209  101.1868       2.625322  103.4051       3.822642  99.20653       3.611849  101.5737 1.881708  99.49808 1.815035  2.075653       2.614417 
1 1 1 7  6  16 o 9.942694 3.228792  -1.443946      1.463066  -1.317191      1.943254  -1.609825      2.223029  9.667681 4.426488  10.21771 4.701764  -0.5500269     6.457583 
1 1 1 7  6  17 o 42.91617 2.097002  18.66018       1.796623  19.86989       2.638837  17.61489       2.452950  44.20362 2.984866  41.62872 2.946224  2.574902       4.194003 
1 1 1 7  6  18 o 79.29881 1.485729  63.32520       2.352759  67.59776       3.438628  59.56438       3.226137  81.80593 2.101699  76.79169 2.100577  5.014244       2.971458 
1 1 1 7  6  19 o 23.63124 3.815542  6.552178       1.751615  7.252622       2.282240  5.548157       2.732410  25.58478 4.630152  21.67770 6.065898  3.907082       7.631083 
1 1 1 7  6  20 o 17.87903 4.079709  3.465440       1.893247  0.7270557      2.657876  6.286026       2.697474  13.13117 5.635770  22.62690 5.900355  -9.495738      8.159417 
1 1 1 7  6  21 o 12.74562 4.144549  -0.8385285E-02 2.390192  -1.820041      3.107042  2.618058       3.741049  10.68862 5.119040  14.80262 6.519554  -4.114001      8.289099 
1 1 1 7  7  0  o 22.01147 1.326084  4.924570       0.5732259 4.374101       0.7818057 5.564544       0.8429730 20.64722 1.924433  23.37572 1.824980  0.000000       0.000000 
1 1 1 7  7  1  o 127.1374 1.203604  161.6461       2.967372  161.5046       3.760586  161.8796       4.830484  127.0688 1.479745  127.2060 1.898685  -0.1372604     2.407208 
1 1 1 7  7  2  o 168.5569 1.775606  283.9864       5.980207  277.0918       8.245313  291.6385       8.686507  166.4026 2.477520  170.7113 2.544210  -4.308716      3.551212 
1 1 1 7  7  3  o 184.5433 1.944035  340.6986       7.173345  336.3963       10.00997  345.2405       10.28490  183.3469 2.729788  185.7396 2.768635  -2.392670      3.888069 
1 1 1 7  7  4  o 242.2499 2.194189  587.2294       10.63044  584.2200       14.95585  590.3023       15.11280  241.6231 3.094872  242.8767 3.111209  -1.253632      4.388378 
1 1 1 7  7  5  o 238.1914 2.328504  569.2654       11.03641  550.9716       16.30360  584.7386       14.99417  234.6406 3.474164  241.7421 3.101274  -7.101471      4.657008 
1 1 1 7  7  6  o 460.3465 4.155401  2121.787       38.23747  2081.089       53.02715  2165.873       55.18956  455.7599 5.817443  464.9332 5.935215  -9.173279      8.310802 
1 1 1 7  7  7  o 198.1896 1.969510  393.3695       7.740176  396.2458       10.31556  389.6638       11.70887  199.0248 2.591527  197.3543 2.966458  1.670486       3.939021 
1 1 1 7  7  8  o 235.0321 2.153857  552.5278       10.12079  543.4049       14.08394  562.2692       14.55354  233.0283 3.021937  237.0359 3.069902  -4.007629      4.307714 
1 1 1 7  7  9  o 188.9638 1.764151  357.3293       6.667104  358.2352       9.460818  356.4356       9.396922  189.2014 2.500197  188.7262 2.489565  0.4752197      3.528303 
1 1 1 7  7  10 o 134.8398 1.346533  181.9194       3.630447  182.6188       5.196070  181.2523       5.074543  135.0921 1.923159  134.5874 1.885222  0.5046539      2.693065 
1 1 1 7  7  11 o 156.0103 1.513031  243.6731       4.720961  243.7312       6.682694  243.6152       6.670216  156.0287 2.141496  155.9918 2.138002  0.3684998E-01  3.026063 
1 1 1 7  7  12 o 39.66277 1.548672  15.72802       1.219495  15.52871       1.624234  15.98555       1.846279  39.37883 2.062319  39.94672 2.310927  -0.5678902     3.097344 
1 1 1 7  7  13 o 106.7732 1.341928  114.0665       2.842498  113.2567       3.780561  115.1197       4.311328  106.3481 1.777447  107.1983 2.010912  -0.8502502     2.683857 
1 1 1 7  7  14 o 106.3088 1.651178  114.1016       3.219483  111.4425       5.834323  115.2658       3.860455  105.3492 2.769041  107.2685 1.799436  -1.919304      3.302356 
1 1 1 7  7  15 f 35.86489 2.097677  12.49851       1.478768  10.43553       1.895549  15.70626       2.363676  32.21347 2.942167  39.51631 2.990761  -7.302834      4.195354 
1 1 1 7  7  16 o 44.70557 1.759152  20.13830       1.572465  20.76271       2.233412  19.52452       2.214315  45.39652 2.459893  44.01463 2.515431  1.381886       3.518304 
1 1 1 7  7  17 o 28.49840 2.933353  8.607246       1.596388  10.25256       2.226281  6.865873       2.290348  31.66390 3.515487  25.33290 4.696763  6.331003       5.866705 
1 1 1 7  7  18 o 34.59934 2.550285  12.82677       1.689068  15.27962       2.251124  9.666901       2.555043  38.71541 2.907272  30.48326 4.190894  8.232147       5.100571 
1 1 1 7  7  19 o 46.51353 2.145833  22.40769       1.949259  22.34359       2.502283  22.50663       3.108698  46.60733 2.684431  46.41972 3.348467  0.1876030      4.291667 
1 1 1 7  7  20 o 24.64179 3.868798  7.377004       1.897226  8.645176       2.563667  5.841566       2.820907  27.78071 4.614112  21.50287 6.211308  6.277840       7.737595 
1 1 1 7  7  21 f 12.09367 4.019517  -0.6868120     2.502843  -2.059074      3.453393  0.8314872      3.632504  11.02661 5.308825  13.16074 6.036757  -2.134129      8.039034 
1 1 1 7  8  0  o 175.8690 2.264011  309.5534       7.952658  303.4228       11.01793  316.2213       11.49047  174.0538 3.167435  177.6843 3.235790  0.000000       0.000000 
1 1 1 7  8  1  o 113.0610 1.133174  126.9931       2.517204  123.3963       3.246628  132.4139       3.985706  111.0704 1.461518  115.0517 1.732138  -3.981232      2.266348 
1 1 1 7  8  2  o 149.9953 1.591190  225.0946       4.773314  226.2020       6.778037  224.0050       6.723268  150.3612 2.253919  149.6294 2.246639  0.7317200      3.182379 
1 1 1 7  8  3  o 357.5916 4.181706  1279.272       29.19424  1268.263       37.35117  1296.559       46.80357  355.7268 5.249980  359.4563 6.510328  -3.729492      8.363413 
1 1 1 7  8  4  f 141.1476 1.303947  199.1800       3.679762  195.8921       5.124540  202.6799       5.287209  139.9458 1.830902  142.3493 1.857125  -2.403519      2.607895 
1 1 1 7  8  5  o 357.6497 3.484764  1284.044       24.77382  1251.684       36.88637  1310.636       33.43789  353.5035 5.217257  361.7959 4.621098  -8.292389      6.969528 
1 1 1 7  8  6  o 171.4765 1.934385  295.6211       6.310527  298.9742       7.824769  289.3826       10.67301  172.8851 2.262997  170.0679 3.137869  2.817261       3.868769 
1 1 1 7  8  7  o 139.3217 1.546989  194.0309       4.308048  197.6271       6.220672  190.7165       5.971937  140.5610 2.212802  138.0824 2.162454  2.478592       3.093979 
1 1 1 7  8  8  o 441.0227 3.989442  1949.685       35.18823  1955.841       49.91742  1943.604       49.61134  441.7131 5.650434  440.3322 5.633399  1.380859       7.978884 
1 1 1 7  8  9  o 164.7847 1.692145  271.7792       5.518517  272.0644       7.298149  271.3985       8.433006  164.8940 2.212981  164.6753 2.560495  0.2187195      3.384290 
1 1 1 7  8  10 o 156.0297 1.845164  243.1341       5.388943  245.5173       9.490834  242.0002       6.546628  156.5587 3.031078  155.5007 2.105016  1.057999       3.690329 
1 1 1 7  8  11 o 126.9899 1.516415  161.3042       3.849660  155.7345       5.354093  167.2656       5.539102  124.7223 2.146406  129.2575 2.142662  -4.535248      3.032830 
1 1 1 7  8  12 o 160.1277 1.551100  256.7526       4.966502  252.4513       6.939939  261.2680       7.110558  158.7544 2.185746  161.5009 2.201398  -2.746490      3.102200 
1 1 1 7  8  13 o 48.34410 1.454516  23.40854       1.402176  23.29443       1.908635  23.54232       2.066741  48.21974 1.979102  48.46846 2.132048  -0.2487183     2.909033 
1 1 1 7  8  14 o 27.99849 3.397545  7.954421       1.672769  8.394701       3.156404  7.782471       1.972553  28.20157 5.795042  27.79541 3.548343  0.4061642      6.795090 
1 1 1 7  8  15 o 36.03469 2.000493  13.06965       1.437803  13.23377       1.969118  12.88221       2.104329  36.28526 2.713386  35.78413 2.940310  0.5011215      4.000986 
1 1 1 7  8  16 o 52.07166 1.801022  27.50380       1.854424  28.65355       2.476036  26.03499       2.798588  53.35380 2.320394  50.78952 2.755085  2.564281       3.602044 
1 1 1 7  8  17 o 15.83557 4.199066  2.081138       1.714224  1.972458       2.082063  2.309839       3.020318  14.84956 5.404379  16.82158 6.428164  -1.972025      8.398131 
1 1 1 7  8  18 o 72.42791 1.584640  53.25021       2.278855  54.64471       3.068892  51.53613       3.402431  73.54490 2.086408  71.31092 2.385631  2.233978       3.169280 
1 1 1 7  8  19 o 33.88139 2.766800  12.24764       1.851050  12.55343       2.454789  11.84459       2.818248  34.54920 3.552598  33.21357 4.242614  1.335629       5.533600 
1 1 1 7  8  20 o 23.62663 4.993635  8.037266       2.922085  3.282917       4.678351  11.07849       3.741719  17.82427 7.557233  29.42899 6.529456  -11.60472      9.987270 
1 1 1 7  8  21 o 29.35468 4.438923  11.88318       2.694479  6.528797       3.518588  19.47540       4.189846  19.90981 7.047210  38.79954 5.399350  -18.88973      8.877846 
1 1 1 7  9  0  o 73.20528 1.015149  53.55101       1.481767  52.14486       2.019163  55.19205       2.181284  72.16702 1.400127  74.24355 1.470292  0.000000       0.000000 
1 1 1 7  9  1  o 122.7686 1.166618  150.5555       2.773012  149.9431       3.503164  151.5833       4.537933  122.4388 1.430577  123.0984 1.843214  -0.6595840     2.333235 
1 1 1 7  9  2  o 8.919032 2.784921  0.7887480      0.5504479 0.7887480      0.5504479 ?              ?         8.919032 2.784921  ?        ?         ?              ?        
1 1 1 7  9  3  o 219.5513 2.301383  482.0854       10.10038  473.0775       14.01918  491.8077       14.56463  217.4217 3.223962  221.6808 3.285044  -4.259155      4.602765 
1 1 1 7  9  4  o 260.0009 2.721141  675.2878       14.12829  699.9715       20.68370  653.6974       19.34432  264.4422 3.910817  255.5596 3.784698  8.882568       5.442282 
1 1 1 7  9  5  o 124.5252 1.357518  154.5583       3.373565  147.2209       4.589651  163.1815       4.975565  121.3220 1.891517  127.7284 1.947712  -6.406456      2.715036 
1 1 1 7  9  6  o 159.8372 2.387363  250.3771       5.925185  247.3801       6.543935  264.0145       13.95935  157.2658 2.080533  162.4086 4.297602  -5.142792      4.774725 
1 1 1 7  9  7  o 230.9809 2.283779  532.1646       10.39388  543.6804       16.23097  524.1596       13.53257  233.0799 3.481847  228.8819 2.956235  4.198044       4.567557 
1 1 1 7  9  8  o 164.2979 1.548943  269.8817       5.087143  274.8005       7.336267  265.3261       7.060279  165.7383 2.213209  162.8574 2.167626  2.880844       3.097886 
1 1 1 7  9  9  o 88.38536 1.135220  77.75095       1.981409  75.75477       2.588464  80.57594       3.079287  87.02431 1.487208  89.74640 1.715549  -2.722084      2.270440 
1 1 1 7  9  10 o 272.1830 2.877700  743.1447       15.66459  740.2048       22.03713  746.1473       22.27086  271.6417 4.056286  272.7243 4.083036  -1.082581      5.755401 
1 1 1 7  9  11 o 34.62207 1.606263  12.03841       1.097552  12.23234       1.446126  11.77493       1.685592  34.95580 2.068507  34.28834 2.457967  0.6674576      3.212527 
1 1 1 7  9  12 o 84.71281 1.263930  70.81300       2.069594  75.80106       3.447700  68.00307       2.587679  86.99973 1.981443  82.42588 1.569701  4.573853       2.527860 
1 1 1 7  9  13 o 67.48683 1.199819  45.60590       1.617932  45.49970       2.239045  45.72195       2.340530  67.40666 1.660849  67.56699 1.732007  -0.1603317     2.399639 
1 1 1 7  9  14 o 95.18500 1.237637  90.74504       2.355581  91.82635       3.373551  89.71626       3.290587  95.73703 1.761884  94.63297 1.738605  1.104057       2.475274 
1 1 1 7  9  15 o 119.6287 1.359026  143.3135       3.246865  147.1038       4.744097  139.9737       4.453217  121.1080 1.958623  118.1493 1.884571  2.958649       2.718053 
1 1 1 7  9  16 o 88.11357 1.488287  78.13202       2.607853  78.85889       3.515154  77.24220       3.889281  88.59561 1.983820  87.63152 2.219111  0.9640884      2.976574 
1 1 1 7  9  17 o 28.87294 4.651110  8.519787       2.516316  12.28561       4.447397  6.746623       3.051761  33.09525 6.941114  24.65063 6.192917  8.444620       9.302219 
1 1 1 7  9  18 o 31.82506 2.676658  10.44348       1.699319  9.761755       2.305400  11.25454       2.514605  30.70239 3.754431  32.94773 3.816052  -2.245333      5.353317 
1 1 1 7  9  19 o 16.58637 4.201572  2.983406       1.757416  3.236217       2.224986  2.564079       2.865535  16.95003 5.623479  16.22271 6.244143  0.7273140      8.403144 
1 1 1 7  9  20 o 15.40843 4.809178  1.302138       2.830389  1.224234       4.689322  1.346785       3.549962  15.94886 7.135907  14.86800 6.449155  1.080866       9.618356 
1 1 1 7  9  21 o 12.17886 3.977999  -0.3047432     2.287702  -0.9180543     3.322041  0.2484456      3.155014  11.83155 5.547461  12.52616 5.702946  -0.6946030     7.955998 
1 1 1 7  10 0  o 283.5035 4.483275  791.9619       23.34964  770.6990       27.80868  842.7809       42.99139  277.3286 5.017337  289.6784 7.431377  0.000000       0.000000 
1 1 1 7  10 1  o 236.1441 2.313188  558.5212       10.82180  560.9946       14.36884  555.2795       16.45008  236.7632 3.034434  235.5251 3.492214  1.238144       4.626375 
1 1 1 7  10 2  o 185.9639 2.399624  337.7831       8.756978  388.6482       14.12990  306.0632       11.15822  197.0474 3.585406  174.8804 3.190242  22.16701       4.799248 
1 1 1 7  10 3  o 93.78996 1.812081  0.000000       0.000000  ?              ?         87.98462       3.399099  ?        ?         93.78996 1.812081  ?              ?        
1 1 1 7  10 4  o 265.5450 2.933263  710.3257       14.83306  691.1498       24.99365  720.7516       18.42951  262.7175 4.756755  268.3725 3.433569  -5.654999      5.866526 
1 1 1 7  10 5  o 169.5552 1.897625  291.4340       6.208355  303.2019       7.899153  272.4185       10.04121  174.1019 2.268543  165.0084 3.042636  9.093506       3.795250 
1 1 1 7  10 6  o 202.4849 2.145598  410.1512       8.688168  407.4393       12.18622  412.9547       12.39017  201.8048 3.019309  203.1651 3.049286  -1.360352      4.291196 
1 1 1 7  10 7  o 61.47298 1.079415  37.94630       1.310680  36.79501       2.001871  38.81010       1.734013  60.65272 1.650273  62.29324 1.391815  -1.640522      2.158831 
1 1 1 7  10 8  o 53.35077 1.068111  28.46067       1.139458  28.88212       1.631673  28.05949       1.591936  53.73610 1.518228  52.96544 1.502807  0.7706642      2.136222 
1 1 1 7  10 9  f 258.6432 2.552965  672.1852       13.14784  693.4387       17.94538  647.5558       19.31813  263.0971 3.410411  254.1892 3.799951  8.907913       5.105931 
1 1 1 7  10 10 o 247.3729 2.936915  612.6143       14.18664  607.2232       18.15611  621.0659       22.73254  246.0720 3.689187  248.6739 4.570753  -2.601883      5.873830 
1 1 1 7  10 11 o 168.6042 1.742043  285.4302       5.828701  279.0939       8.755374  290.4736       7.811237  166.9007 2.622929  170.3078 2.293271  -3.407089      3.484085 
1 1 1 7  10 12 o 101.9677 1.174866  104.0835       2.395574  104.2575       3.420301  103.9160       3.356310  102.0504 1.675791  101.8850 1.647107  0.1653824      2.349731 
1 1 1 7  10 13 o 48.65672 1.408441  23.73078       1.369813  23.98729       1.911204  23.45982       1.964304  48.92908 1.953034  48.38434 2.029896  0.5447426      2.816882 
1 1 1 7  10 14 o 39.03519 1.839212  15.53228       1.413661  17.73669       1.940126  13.03724       2.064061  42.04959 2.306950  36.02080 2.865097  6.028797       3.678423 
1 1 1 7  10 15 o 15.04680 3.634331  2.016633       1.386407  3.109511       1.902357  0.7786562      2.024709  17.32160 5.131800  12.77200 5.147629  4.549605       7.268663 
1 1 1 7  10 16 o 81.49736 1.375467  66.61679       2.240032  69.23081       3.250735  64.25324       3.091061  83.01498 1.957921  79.97974 1.932403  3.035248       2.750933 
1 1 1 7  10 17 o 61.34567 1.786904  37.69107       2.122284  36.53733       2.665931  39.68737       3.506769  60.16342 2.215574  62.52792 2.804163  -2.364494      3.573807 
1 1 1 7  10 18 o 34.72423 2.359323  12.54607       1.616168  13.25097       2.157172  11.64412       2.440102  35.94728 3.000467  33.50118 3.641815  2.446106       4.718646 
1 1 1 7  10 19 o 22.31461 3.754302  6.145742       1.720520  7.630310       2.172918  3.650774       2.816929  26.69415 4.070027  17.93508 6.309834  8.759071       7.508603 
1 1 1 7  10 20 o 14.49699 4.398008  1.537140       2.120493  0.6241224E-01  4.450364  1.970283       2.411878  14.73889 6.727683  14.25509 5.666409  0.4838066      8.796017 
1 1 1 7  10 21 f 19.43078 4.635489  5.792811       2.292585  3.639655       3.424757  7.541125       3.086041  16.18545 6.630910  22.67611 6.479356  -6.490652      9.270978 
1 1 1 7  11 0  o 93.35426 1.784993  86.49606       3.301396  80.88769       4.353732  94.08403       5.064142  89.82968 2.427247  96.87883 2.617877  0.000000       0.000000 
1 1 1 7  11 1  o 117.7201 1.415004  137.1819       3.213569  133.3568       4.016686  143.9849       5.356601  115.4677 1.739311  119.9724 2.232431  -4.504639      2.830009 
1 1 1 7  11 2  o 161.9528 2.091558  262.3667       6.773221  259.0959       9.461218  265.8054       9.700837  160.9182 2.939759  162.9873 2.975948  -2.069092      4.183115 
1 1 1 7  11 3  o 240.8661 3.568751  0.000000       0.000000  ?              ?         580.6229       17.19183  ?        ?         240.8661 3.568751  ?              ?        
1 1 1 7  11 4  o 248.6299 2.255932  618.0831       11.21158  631.4732       16.18589  605.7330       15.54467  251.2152 3.221520  246.0447 3.158911  5.170425       4.511863 
1 1 1 7  11 5  o 245.7162 3.477638  616.7656       14.14497  626.6981       16.07783  582.7458       29.75513  250.2717 3.212076  241.1607 6.169151  9.111008       6.955275 
1 1 1 7  11 6  o 390.7820 3.820276  1527.578       29.49767  1541.854       45.47765  1517.210       38.75596  392.3098 5.796140  389.2542 4.978233  3.055664       7.640553 
1 1 1 7  11 7  o 125.0179 1.336746  155.9807       3.289954  158.3378       5.145238  154.3504       4.279003  125.8121 2.044811  124.2236 1.722298  1.588455       2.673492 
1 1 1 7  11 8  o 222.4455 2.041699  495.2193       9.082187  499.5594       12.96793  491.0410       12.72385  223.4008 2.902391  221.4901 2.872329  1.910675       4.083399 
1 1 1 7  11 9  o 114.8854 1.370016  131.3386       3.127637  138.2646       4.745777  126.0207       4.158474  117.5449 2.018708  112.2259 1.852724  5.318962       2.740031 
1 1 1 7  11 10 o 45.76038 1.542534  19.36672       1.354085  27.37870       2.353886  15.40410       1.655413  52.29335 2.250656  39.22742 2.110021  13.06593       3.085067 
1 1 1 7  11 11 o 138.7374 1.685370  191.4955       4.380079  196.5790       7.733098  189.0943       5.314818  140.0424 2.760985  137.4325 1.933611  2.609909       3.370740 
1 1 1 7  11 12 o 111.6650 1.232109  124.7286       2.750066  128.0862       3.972952  121.6400       3.810495  113.1053 1.756306  110.2246 1.728513  2.880707       2.464218 
1 1 1 7  11 13 o 88.68541 1.345460  78.15305       2.312625  81.34773       3.803822  76.27975       2.912784  90.09304 2.111052  87.27778 1.668686  2.815262       2.690921 
1 1 1 7  11 14 o 36.38231 1.883336  13.36893       1.362255  14.34686       1.875681  12.27730       1.981728  37.80855 2.480498  34.95607 2.834599  2.852486       3.766672 
1 1 1 7  11 15 o 141.9601 1.603988  203.0508       4.524879  195.5083       6.720104  209.3066       6.120175  139.5033 2.408583  144.4170 2.118924  -4.913773      3.207977 
1 1 1 7  11 16 o 64.40841 1.678418  41.90537       2.088638  42.23724       2.639389  41.34940       3.416244  64.81322 2.036150  64.00359 2.668791  0.8096313      3.356836 
1 1 1 7  11 17 o 51.13856 1.716721  26.44962       1.755331  25.64269       2.473530  27.26824       2.491392  50.34597 2.456532  51.93115 2.398745  -1.585175      3.433443 
1 1 1 7  11 18 o 29.93923 2.774128  9.449413       1.643165  11.07887       2.339931  7.864166       2.307971  32.61357 3.587358  27.26490 4.232494  5.348667       5.548256 
1 1 1 7  11 19 o 31.08936 3.467570  11.51543       1.942302  14.92435       2.592280  7.152133       2.932789  37.69451 3.438537  24.48422 6.022676  13.21029       6.935140 
1 1 1 7  11 20 o 14.51748 4.320959  1.460370       2.258679  -0.6830428     3.361875  3.223901       3.049440  12.58110 5.786233  16.45387 6.418897  -3.872771      8.641917 
1 1 1 7  11 21 o 11.36361 5.177379  0.000000       0.000000  ?              ?         0.8786244E-02  2.610529  ?        ?         11.36361 5.177379  ?              ?        
1 1 1 7  12 0  o 59.00230 1.315503  34.92412       1.548706  35.16133       2.175195  34.68026       2.205522  59.20802 1.840824  58.79658 1.879775  0.000000       0.000000 
1 1 1 7  12 1  o 142.5811 1.506971  203.0850       4.293062  197.6607       5.914268  209.1263       6.241559  140.5718 2.103646  144.5903 2.158360  -4.018478      3.013942 
1 1 1 7  12 2  o 326.1081 3.401620  1064.728       22.18150  1077.539       31.75256  1052.518       30.99976  328.0206 4.840025  324.1956 4.781027  3.824982       6.803239 
1 1 1 7  12 3  f 264.9527 3.098675  702.1219       16.06649  699.5338       20.66878  706.0735       25.53922  264.3671 3.909105  265.5382 4.808955  -1.171082      6.197350 
1 1 1 7  12 4  o 411.9276 4.020989  1697.128       32.71052  1717.181       50.55638  1682.688       42.90010  413.9607 6.106424  409.8944 5.233068  4.066254       8.041978 
1 1 1 7  12 5  o 186.0641 2.236351  329.1010       7.700809  391.8211       14.34985  303.7324       9.126271  197.8791 3.625914  174.2491 2.618744  23.63004       4.472703 
1 1 1 7  12 6  o 160.0333 1.616454  254.9870       5.097073  249.4131       6.626309  263.0645       7.976799  157.9057 2.098186  162.1608 2.459533  -4.255173      3.232907 
1 1 1 7  12 7  o 247.0060 2.436030  611.2272       11.92356  606.5991       18.09825  614.7766       15.84954  246.1633 3.676065  247.8486 3.197424  -1.685287      4.872061 
1 1 1 7  12 8  o 8.084967 2.590652  -0.7419627     0.9010634 -0.7455868     1.271458  -0.7383061     1.277154  8.068440 3.657760  8.101494 3.669700  -0.3305340E-01 5.181304 
1 1 1 7  12 9  o 112.6676 1.249673  127.2494       2.796433  124.9084       4.189020  129.1313       3.755852  111.7272 1.874665  113.6081 1.652986  -1.880898      2.499346 
1 1 1 7  12 10 o 209.0561 2.087260  438.8286       8.671903  445.7124       11.67834  430.3673       12.94747  210.9148 2.768497  207.1974 3.124427  3.717331       4.174520 
1 1 1 7  12 11 o 199.5854 2.018614  398.7332       7.956931  403.4731       12.29467  395.3170       10.43761  200.5646 3.065015  198.6061 2.627716  1.958511       4.037228 
1 1 1 7  12 12 o 80.28417 1.223596  64.45228       1.941295  64.00399       2.551522  65.06850       2.991480  79.96052 1.595488  80.60783 1.855577  -0.6473083     2.447192 
1 1 1 7  12 13 o 27.56177 2.345756  7.651987       1.285871  6.661402       1.802308  8.678977       1.835128  25.73303 3.501935  29.39050 3.121975  -3.657463      4.691511 
1 1 1 7  12 14 f 61.86483 1.481078  38.76412       1.809253  41.40104       2.427331  35.46775       2.713929  64.27185 1.888332  59.45782 2.282231  4.814034       2.962157 
1 1 1 7  12 15 o 92.34650 1.302243  85.41574       2.402577  88.09663       3.497154  83.01935       3.306381  93.71312 1.865883  90.97988 1.817094  2.733238       2.604487 
1 1 1 7  12 16 o 89.77882 1.325644  80.98338       2.375984  74.43806       3.310081  87.94027       3.412559  86.02654 1.923872  93.53111 1.824291  -7.504570      2.651287 
1 1 1 7  12 17 o 45.40501 1.890452  20.67828       1.690146  19.65523       2.182900  22.20959       2.670646  44.06393 2.476969  46.74609 2.856545  -2.682156      3.780903 
1 1 1 7  12 18 o 12.42813 3.680756  0.4599445      1.583201  1.430793       2.184005  -0.6152120     2.298337  13.70075 5.409064  11.15552 4.993385  2.545234       7.361513 
1 1 1 7  12 19 o 35.46608 3.686657  14.48032       2.430727  12.49542       3.848033  15.79820       3.135497  32.51908 6.140752  38.41308 4.081288  -5.893997      7.373313 
1 1 1 7  12 20 o 11.01174 3.641304  -1.316384      2.000707  -1.854929      3.078656  -0.9226691     2.632334  11.06836 5.227931  10.95513 5.070021  0.1132317      7.282607 
1 1 1 7  12 21 o 23.86358 5.937878  0.000000       0.000000  ?              ?         8.073896       2.825996  ?        ?         23.86358 5.937878  ?              ?        
1 1 1 7  13 0  o 42.22772 1.050957  16.82669       0.7701344 15.82671       0.8800686 20.09599       1.591285  39.73566 1.109315  44.71977 1.785348  0.000000       0.000000 
1 1 1 7  13 1  o 217.3789 2.275664  470.9183       9.862594  496.0881       14.66554  450.1361       13.32610  222.6571 3.293300  212.1007 3.141457  10.55647       4.551327 
1 1 1 7  13 2  o 167.6072 1.574989  282.6148       5.171381  289.3894       6.715220  272.7420       8.106567  170.0949 1.973963  165.1196 2.454756  4.975296       3.149978 
1 1 1 7  13 3  o 283.6686 2.772219  805.6146       15.57572  807.0839       20.65195  803.6763       23.72019  283.9859 3.636086  283.3513 4.185651  0.6346130      5.544438 
1 1 1 7  13 4  o 370.4235 3.614078  1374.138       26.50020  1372.934       40.46840  1375.042       35.06384  370.2457 5.465074  370.6013 4.730668  -0.3556519     7.228157 
1 1 1 7  13 5  o 31.69468 1.508804  9.695274       0.9295350 13.68279       1.459342  6.973058       1.205778  36.98644 1.972806  26.40291 2.283418  10.58354       3.017609 
1 1 1 7  13 6  o 33.30322 1.443456  10.21653       0.9196064 15.80017       1.555882  7.218645       1.140055  39.74356 1.957401  26.86287 2.121989  12.88069       2.886912 
1 1 1 7  13 7  o 298.9072 2.933152  895.2925       17.36067  892.2701       26.45935  897.5772       23.00488  298.4293 4.433103  299.3852 3.842021  -0.9559326     5.866304 
1 1 1 7  13 8  o 171.3258 1.743633  292.8837       5.884016  298.8632       9.196770  288.7399       7.656011  172.7895 2.661264  169.8621 2.253596  2.927429       3.487266 
1 1 1 7  13 9  o 69.41771 1.155879  48.16267       1.600677  47.54087       2.180640  48.88914       2.357033  68.93351 1.581698  69.90190 1.685958  -0.9683914     2.311758 
1 1 1 7  13 10 o 95.12814 1.159202  90.40232       2.198591  88.72433       2.981441  92.40250       3.255106  94.16430 1.583106  96.09200 1.693745  -1.927696      2.318403 
1 1 1 7  13 11 o 123.9082 1.391919  153.2876       3.394801  156.2462       5.316804  151.2512       4.411018  124.9006 2.128415  122.9157 1.794326  1.984833       2.783838 
1 1 1 7  13 12 o 177.6652 1.830630  317.2638       6.459730  322.6123       8.681993  310.6311       9.668262  179.3796 2.420007  175.9508 2.747434  3.428772       3.661260 
1 1 1 7  13 13 o 120.4023 1.561442  144.7308       3.576469  147.2881       6.107683  143.3963       4.412003  121.1622 2.520457  119.6424 1.843828  1.519775       3.122885 
1 1 1 7  13 14 o 24.97096 3.242173  5.694940       1.511438  4.087579       1.819896  9.268326       2.713501  19.69105 4.683114  30.25087 4.484996  -10.55982      6.484346 
1 1 1 7  13 15 o 73.45964 1.486825  53.90420       2.135880  52.70730       2.732604  55.78372       3.424284  72.45378 1.885756  74.46551 2.299242  -2.011726      2.973650 
1 1 1 7  13 16 o 64.88221 1.975773  44.14204       2.255901  39.62685       4.266640  45.89408       2.657784  62.26521 3.426183  67.49921 1.968753  -5.233997      3.951546 
1 1 1 7  13 17 o 52.88862 1.620986  27.89444       1.697291  25.63260       2.217261  31.09566       2.637809  50.35962 2.201427  55.41762 2.379937  -5.058002      3.241972 
1 1 1 7  13 18 o 24.20793 3.754735  6.145595       1.647411  5.359339       1.954019  8.078055       3.063388  22.00239 4.590663  26.41347 5.942892  -4.411083      7.509470 
1 1 1 7  13 19 o 36.77676 3.245547  15.02770       2.327990  13.14674       3.541418  16.45902       3.089259  34.30068 5.162314  39.25285 3.935076  -4.952175      6.491095 
1 1 1 7  13 20 o 11.66527 3.778996  -0.4910693     1.965054  0.2854799      3.013279  -1.065688      2.592058  12.62655 5.682356  10.70399 4.983379  1.922561       7.557992 
1 1 1 7  13 21 o 11.54701 5.176139  0.000000       0.000000  ?              ?         0.4978546      2.477596  ?        ?         11.54701 5.176139  ?              ?        
1 1 1 7  14 0  o 43.48442 1.305210  18.80451       1.124007  21.73891       1.688741  16.47060       1.506069  46.51609 1.821288  40.45275 1.870082  0.000000       0.000000 
1 1 1 7  14 1  o 97.87926 1.174049  95.84860       2.289685  107.0729       3.280728  85.18922       3.197098  103.4685 1.585375  92.28999 1.732094  11.17854       2.348098 
1 1 1 7  14 2  o 449.3172 4.814749  2011.031       38.73154  1994.956       45.47276  2053.514       73.92302  446.3243 5.094140  452.3101 8.171719  -5.985840      9.629498 
1 1 1 7  14 3  o 453.8064 4.417309  2069.409       39.88985  1999.701       58.88658  2128.521       54.22663  446.6717 6.591708  460.9411 5.882165  -14.26944      8.834619 
1 1 1 7  14 4  o 290.6420 2.728119  842.7896       15.27868  854.9329       25.33955  835.8530       19.15167  292.2531 4.335206  289.0308 3.313085  3.222351       5.456239 
1 1 1 7  14 5  o 294.2512 2.666295  866.5444       15.68995  859.4796       22.01998  873.8303       22.36184  293.0341 3.757239  295.4684 3.784135  -2.434296      5.332591 
1 1 1 7  14 6  o 211.5710 2.102719  447.4479       8.790460  444.8787       11.55319  450.9803       13.54658  210.8613 2.739524  212.2808 3.190722  -1.419510      4.205437 
1 1 1 7  14 7  o 177.2307 1.908084  314.3810       6.763117  313.5128       9.602284  315.2358       9.527143  176.9870 2.712709  177.4743 2.684091  -0.4872894     3.816168 
1 1 1 7  14 8  o 257.0034 2.538991  659.4736       12.85377  648.0661       16.71677  675.9728       20.10439  254.3399 3.286305  259.6668 3.871189  -5.326935      5.077983 
1 1 1 7  14 9  o 71.19118 1.047289  50.69532       1.485354  50.82578       2.201144  50.58624       2.012697  71.27379 1.544147  71.10857 1.415228  0.1652145      2.094579 
1 1 1 7  14 10 o 181.9380 1.977756  328.7041       7.141342  355.3417       10.94086  308.9309       9.426304  188.2860 2.905383  175.5899 2.684181  12.69611       3.955512 
1 1 1 7  14 11 o 106.8644 1.165201  114.2987       2.489722  115.1630       3.567478  113.4779       3.476289  107.2572 1.663049  106.4716 1.632496  0.7855530      2.330402 
1 1 1 7  14 12 o 73.76391 1.439297  54.66143       2.112878  53.01101       3.120863  56.05806       2.870887  72.72485 2.145665  74.80297 1.918966  -2.078125      2.878595 
1 1 1 7  14 13 o 39.39200 1.841841  15.51497       1.428331  15.22274       1.854417  15.94121       2.239592  38.95088 2.380456  39.83312 2.811218  -0.8822441     3.683682 
1 1 1 7  14 14 o 58.48347 1.674162  34.03977       1.841175  33.48379       2.240491  35.19616       3.231182  57.79106 1.938441  59.17590 2.730150  -1.384838      3.348324 
1 1 1 7  14 15 o 83.88542 1.907344  72.07906       3.061491  67.11357       5.038136  74.98598       3.854836  81.44223 3.093074  86.32862 2.232652  -4.886391      3.814687 
1 1 1 7  14 16 o 26.54993 2.985964  7.554139       1.505289  9.044472       2.071859  5.887919       2.190710  29.73897 3.483408  23.36090 4.850751  6.378073       5.971927 
1 1 1 7  14 17 o 69.86217 1.439517  49.22260       2.010168  46.98352       2.798362  51.60980       2.889439  68.21726 2.051066  71.50709 2.020386  -3.289825      2.879033 
1 1 1 7  14 18 o 15.74367 4.005425  2.566179       1.578378  2.858949       1.929048  1.973168       2.745431  16.13831 5.235737  15.34902 6.063067  0.7892838      8.010850 
1 1 1 7  14 19 o 26.87840 4.250574  8.405093       2.236670  11.83010       3.489902  6.017618       2.913748  31.68513 5.716152  22.07165 6.292465  9.613482       8.501147 
1 1 1 7  14 20 o 10.86313 3.553842  -1.340012      1.802826  0.8531198      2.841221  -2.818145      2.332541  12.92020 5.686103  8.806050 4.264669  4.114153       7.107684 
1 1 1 7  15 0  o 271.1168 4.260547  735.8564       21.74647  739.8497       37.73408  733.8705       26.60990  271.5563 6.957869  270.6773 4.919055  0.000000       0.000000 
1 1 1 7  15 1  o 173.2477 1.822088  299.8585       6.307004  291.9910       8.685759  308.6335       9.173081  170.8478 2.541958  175.6475 2.611219  -4.799744      3.644175 
1 1 1 7  15 2  f 553.6633 5.399029  3074.581       59.17142  3074.071       78.27938  3075.260       90.38132  553.7287 7.068388  553.5979 8.163084  0.1307983      10.79806 
1 1 1 7  15 3  o 196.1796 1.787196  384.9870       7.012187  383.1464       9.907013  386.8349       9.926475  195.7096 2.531049  196.6496 2.523900  -0.9399719     3.574392 
1 1 1 7  15 4  o 371.2420 3.619647  1381.309       26.63472  1387.994       35.42480  1372.615       40.39753  372.3144 4.757378  370.1696 5.456624  2.144806       7.239295 
1 1 1 7  15 5  o 106.6606 2.177947  0.000000       0.000000  ?              ?         113.8067       4.646024  ?        ?         106.6606 2.177947  ?              ?        
1 1 1 7  15 6  o 160.4897 1.846004  254.4874       5.523149  248.9854       6.658352  266.6247       9.889316  157.7608 2.110268  163.2185 3.029472  -5.457703      3.692009 
1 1 1 7  15 7  o 211.1486 2.397253  444.5480       9.455002  451.9571       16.74521  441.0803       11.45592  212.3792 3.942292  209.9179 2.728666  2.461243       4.794505 
1 1 1 7  15 8  o 117.9689 1.364795  139.1508       3.218634  142.9336       4.637280  135.6346       4.470945  119.5143 1.940052  116.4236 1.920120  3.090721       2.729590 
1 1 1 7  15 9  o 54.95071 1.205921  30.23843       1.324326  30.92101       1.851160  29.52283       1.895383  55.58729 1.665092  54.31413 1.744834  1.273159       2.411842 
1 1 1 7  15 10 o 146.8944 1.423935  215.9478       4.182090  211.9437       5.827108  220.2011       6.005671  145.4919 2.002555  148.2969 2.024881  -2.805038      2.847871 
1 1 1 7  15 11 o 11.65763 3.132951  0.9392720      1.022241  1.283587       1.379071  0.5193650      1.522948  12.29250 4.405763  11.02275 4.455421  1.269752       6.265902 
1 1 1 7  15 12 o 109.0071 1.211283  118.9924       2.640187  119.4746       3.777056  118.5317       3.691974  109.2215 1.729080  108.7927 1.696793  0.4288101      2.422566 
1 1 1 7  15 13 o 123.7157 1.437622  153.5014       3.531012  152.7987       5.319433  154.0550       4.721142  123.4441 2.154592  123.9874 1.903880  -0.5432587     2.875243 
1 1 1 7  15 14 o 31.76219 2.323411  10.40566       1.419111  11.14137       1.815283  9.249388       2.275736  33.28074 2.727228  30.24364 3.762338  3.037100       4.646822 
1 1 1 7  15 15 o 26.42941 3.175868  7.048250       1.588277  6.463009       1.979798  8.105063       2.660434  25.19211 3.929401  27.66671 4.990426  -2.474598      6.351735 
1 1 1 7  15 16 o 25.23309 3.159222  6.945108       1.507761  8.125979       2.003139  5.401584       2.290163  28.18660 3.553354  22.27957 5.224596  5.907026       6.318443 
1 1 1 7  15 17 f 44.42494 1.896176  19.76765       1.671460  17.63212       2.203132  22.66384       2.565675  41.65040 2.644791  47.19948 2.717906  -5.549080      3.792352 
1 1 1 7  15 18 o 23.82660 3.738860  6.877826       1.670017  7.699425       2.018734  5.096474       2.972514  27.00449 3.737774  20.64871 6.476523  6.355782       7.477720 
1 1 1 7  15 19 o 33.96036 3.916671  13.61134       2.499620  9.173039       3.431134  18.63090       3.648901  26.93731 6.445448  40.98341 4.451680  -14.04609      7.833343 
1 1 1 7  15 20 f 12.68025 3.858246  1.145650       1.867533  -0.7168880     2.829455  2.583396       2.485944  11.04528 5.167107  14.31522 5.731077  -3.269944      7.716491 
1 1 1 7  16 0  o 287.6378 3.679099  828.1107       21.13676  811.8408       29.28659  845.7990       30.53635  284.6935 5.147287  290.5822 5.258185  0.000000       0.000000 
1 1 1 7  16 1  o 385.7736 3.758641  1490.811       28.71593  1486.897       43.74841  1493.774       38.06340  385.2900 5.677336  386.2573 4.927207  -0.9673157     7.517281 
1 1 1 7  16 2  o 87.33645 0.9821579 74.93813       1.694693  68.17817       2.198100  84.84521       2.661021  82.56634 1.331111  92.10656 1.444534  -9.540222      1.964316 
1 1 1 7  16 3  o 352.0760 3.186757  1240.711       22.43565  1225.845       31.37309  1256.271       32.09690  349.9202 4.482892  354.2319 4.530493  -4.311707      6.373515 
1 1 1 7  16 4  o 155.6180 1.554476  242.6330       4.816895  246.5216       6.542937  238.0315       7.117516  156.9843 2.083946  154.2518 2.307110  2.732590       3.108953 
1 1 1 7  16 5  o 109.4339 1.376448  120.4288       2.955689  116.3944       4.612156  123.2403       3.850217  107.8671 2.137888  111.0007 1.734321  -3.133614      2.752895 
1 1 1 7  16 6  o 118.5290 1.378613  139.8450       3.255381  148.2886       4.870143  133.0253       4.376870  121.7455 2.000133  115.3125 1.897830  6.433029       2.757225 
1 1 1 7  16 7  o 222.9556 2.214126  495.8886       9.714598  508.8005       15.24835  487.0675       12.60346  225.3594 3.383119  220.5518 2.857257  4.807602       4.428252 
1 1 1 7  16 8  o 289.2058 3.046508  836.6852       17.57715  876.7089       25.99358  802.9650       23.85905  295.5356 4.397707  282.8760 4.217228  12.65967       6.093016 
1 1 1 7  16 9  o 98.97051 1.094882  98.00473       2.166555  98.21455       3.104249  97.80544       3.025224  99.07310 1.566646  98.86793 1.529932  0.2051697      2.189765 
1 1 1 7  16 10 o 26.02013 2.101130  6.801864       1.063715  6.840870       1.357701  6.739863       1.711715  26.12583 2.598388  25.91442 3.302631  0.2114067      4.202260 
1 1 1 7  16 11 o 68.92593 1.097390  47.55265       1.512466  48.88080       2.148714  46.24838       2.129317  69.88042 1.537422  67.97145 1.566332  1.908974       2.194781 
1 1 1 7  16 12 o 120.4707 1.397367  145.1658       3.329055  147.0096       5.119907  143.8153       4.381789  121.1159 2.113640  119.8255 1.828404  1.290321       2.794734 
1 1 1 7  16 13 o 88.84583 1.196393  79.03004       2.125156  77.52181       2.958307  80.63835       3.054868  87.97134 1.681404  89.72031 1.702440  -1.748970      2.392785 
1 1 1 7  16 14 o 79.07940 1.269243  62.69178       2.005650  62.60897       2.777869  62.78197       2.898831  79.02901 1.757499  79.12978 1.831694  -0.1007690     2.538485 
1 1 1 7  16 15 f 55.93513 2.201730  32.23794       2.112910  30.53123       4.215826  32.81045       2.441711  54.75209 3.849921  57.11816 2.137421  -2.366066      4.403461 
1 1 1 7  16 16 o 28.18917 3.930382  8.727252       2.048696  8.047318       3.522974  9.074673       2.518282  26.76425 6.611621  29.61411 4.251830  -2.849859      7.860763 
1 1 1 7  16 17 o 13.42446 3.745942  1.245159       1.452538  1.044389       1.862593  1.556769       2.320461  12.54932 4.982319  14.29960 5.595070  -1.750274      7.491883 
1 1 1 7  16 18 o 21.08154 4.646051  5.293295       2.255095  7.216736       3.233843  3.472548       3.146330  24.31130 6.516536  17.85177 6.624040  6.459536       9.292102 
1 1 1 7  16 19 o 17.22193 4.217118  2.626201       2.221533  -1.894024      3.203450  6.814061       3.083430  11.56263 5.426066  22.88124 6.457101  -11.31861      8.434237 
1 1 1 7  16 20 o 26.09835 4.595314  9.763330       2.508714  6.127063       3.300837  14.73638       3.860179  19.58193 6.835988  32.61476 6.143038  -13.03283      9.190628 
1 1 1 7  17 0  o 483.5359 7.568513  2357.488       69.29987  2376.715       85.55403  2320.802       118.1760  486.7729 8.794290  480.2988 12.32031  0.000000       0.000000 
1 1 1 7  17 1  o 422.7148 3.814094  1789.724       32.24511  1794.963       45.73274  1784.545       45.47134  423.3290 5.401560  422.1006 5.386315  1.228424       7.628188 
1 1 1 7  17 2  o 119.9127 1.160433  144.3661       2.725812  146.6320       3.530985  141.0243       4.288160  121.0837 1.458076  118.7417 1.805668  2.342072       2.320867 
1 1 1 7  17 3  o 311.3508 2.816591  970.1570       17.53364  955.2505       24.43435  985.9807       25.17485  308.8889 3.955200  313.8127 4.011127  -4.923828      5.633183 
1 1 1 7  17 4  o 193.2372 1.768468  373.5200       6.834077  368.4829       9.588936  378.7197       9.742585  191.9136 2.498244  194.5609 2.503737  -2.647293      3.536937 
1 1 1 7  17 5  o 88.87195 1.315313  81.60107       2.255764  66.60792       3.479657  92.46963       2.962619  81.59454 2.132286  96.14936 1.540634  -14.55482      2.630626 
1 1 1 7  17 6  o 170.4432 1.644113  290.1825       5.395092  292.6814       8.953569  288.7580       6.760165  171.0020 2.617972  169.8844 1.989636  1.117554       3.288226 
1 1 1 7  17 7  o 252.7073 2.501842  637.8512       12.45335  652.4433       19.47229  627.7521       16.19935  255.0984 3.816622  250.3161 3.235778  4.782303       5.003685 
1 1 1 7  17 8  o 53.10346 1.001593  28.19502       1.063414  28.98447       1.527311  27.45220       1.481523  53.82444 1.418789  52.38248 1.414140  1.441959       2.003186 
1 1 1 7  17 9  o 45.74013 1.161589  20.91868       1.061782  20.49243       1.467131  21.38745       1.538589  45.25177 1.621076  46.22848 1.664113  -0.9767075     2.323179 
1 1 1 7  17 10 o 151.2488 1.462653  229.1310       4.424478  228.4177       6.250124  229.8476       6.264214  151.0128 2.069402  151.4849 2.067603  -0.4721375     2.925305 
1 1 1 7  17 11 o 49.03923 1.489492  24.68370       1.327734  22.67402       2.403908  25.56590       1.592714  47.54541 2.528013  50.53305 1.575913  -2.987640      2.978985 
1 1 1 7  17 12 o 35.07982 1.995040  12.41803       1.380295  12.74621       1.821134  11.97499       2.115933  35.64038 2.554874  34.51926 3.064859  1.121117       3.990080 
1 1 1 7  17 13 o 25.93342 2.389468  6.783916       1.234003  6.885622       1.676592  6.663692       1.822857  26.15520 3.205083  25.71163 3.544810  0.4435673      4.778937 
1 1 1 7  17 14 o 75.70731 1.284148  57.57237       1.941964  59.66242       2.714450  55.38109       2.779406  77.12399 1.759796  74.29063 1.870630  2.833359       2.568295 
1 1 1 7  17 15 o 23.46272 3.029955  5.714209       1.388343  5.076961       1.884564  6.470507       2.053066  21.81739 4.472916  25.10805 4.088463  -3.290659      6.059910 
1 1 1 7  17 16 o 63.46124 1.453548  40.66472       1.838082  41.34586       2.506745  39.87261       2.703244  64.06134 1.956519  62.86115 2.150171  1.200191       2.907095 
1 1 1 7  17 17 o 14.19469 3.747112  1.842068       1.426015  2.000427       1.873522  1.623977       2.198654  14.31311 5.134678  14.07628 5.458797  0.2368355      7.494223 
1 1 1 7  17 18 o 16.32673 4.697793  2.197777       2.348226  2.439610       3.843128  2.053699       2.966371  17.06353 7.013075  15.58994 6.252504  1.473595       9.395585 
1 1 1 7  17 19 f 21.29103 4.407012  5.989476       2.005085  6.420657       2.600028  5.356757       3.149583  22.61081 5.737794  19.97126 6.690647  2.639549       8.814025 
1 1 1 7  17 20 o 16.08203 4.461432  3.054752       2.517046  -1.931034      4.076028  6.127926       3.200103  12.18549 5.842484  19.97857 6.744100  -7.793087      8.922864 
1 1 1 7  18 0  o 85.55016 1.513537  71.55702       2.332775  69.33193       2.737786  77.45323       4.456678  83.21291 1.646486  87.88739 2.540131  0.000000       0.000000 
1 1 1 7  18 1  f 335.7824 3.033873  1129.040       20.37437  1131.211       28.85620  1126.880       28.77140  336.1042 4.292747  335.4607 4.288342  0.6435547      6.067747 
1 1 1 7  18 2  o 153.6618 1.462394  235.6466       4.349823  234.0269       5.489641  238.3791       7.130368  152.9603 1.794466  154.3634 2.309605  -1.403091      2.924788 
1 1 1 7  18 3  o 165.9262 1.530071  275.1270       5.072101  281.2595       7.376925  269.6286       6.985164  167.6770 2.199742  164.1754 2.127347  3.501602       3.060143 
1 1 1 7  18 4  o 97.93950 0.9894835 95.97543       1.934510  95.34017       2.819240  96.54070       2.659376  97.63252 1.443802  98.24648 1.353420  -0.6139603     1.978967 
1 1 1 7  18 5  o 207.4246 2.194082  430.7572       9.101562  430.7107       12.94387  430.8027       12.80043  207.4122 3.120325  207.4371 3.085377  -0.2490234E-01 4.388164 
1 1 1 7  18 6  o 287.2847 3.076492  837.1088       16.23147  804.4988       29.22207  851.6589       19.51957  283.0094 5.162739  291.5600 3.347436  -8.550659      6.152983 
1 1 1 7  18 7  f 114.3914 1.153799  130.6426       2.635145  135.4586       3.865509  126.4614       3.601770  116.3556 1.661075  112.4272 1.601824  3.928467       2.307598 
1 1 1 7  18 8  o 96.30150 1.044075  92.79179       2.010878  92.51936       2.850342  93.06175       2.837325  96.16058 1.482074  96.44243 1.470994  -0.2818527     2.088149 
1 1 1 7  18 9  o 49.52634 1.325623  25.32082       1.264801  21.17066       1.978130  28.19082       1.644990  45.97785 2.151177  53.07482 1.549690  -7.096966      2.651246 
1 1 1 7  18 10 o 93.13483 1.095509  86.78405       2.039049  87.80580       2.948922  85.84800       2.822530  93.65840 1.574296  92.61126 1.523859  1.047142       2.191017 
1 1 1 7  18 11 o 103.1133 1.277755  106.1039       2.601997  104.0677       3.404548  108.9636       4.034760  101.9409 1.669864  104.2858 1.934473  -2.344940      2.555510 
1 1 1 7  18 12 o 64.77930 1.382909  42.15955       1.782925  43.17222       2.422004  40.96163       2.634216  65.63863 1.844953  63.91997 2.060558  1.718662       2.765818 
1 1 1 7  18 13 o 46.57761 1.547906  21.82435       1.428747  22.21854       1.905982  21.31873       2.158625  47.07007 2.024623  46.08515 2.341997  0.9849243      3.095811 
1 1 1 7  18 14 o 108.8239 1.299529  118.9098       2.828290  117.7827       3.979493  120.0601       4.020432  108.3030 1.837204  109.3447 1.838420  -1.041733      2.599059 
1 1 1 7  18 15 o 103.1468 1.543042  107.6933       3.080861  106.0509       5.012549  108.6905       3.905677  102.3918 2.447730  103.9018 1.879504  -1.509995      3.086085 
1 1 1 7  18 16 o 65.01718 1.519838  42.89466       1.934981  43.68114       2.507746  41.73742       3.041917  65.82770 1.904781  64.20666 2.368849  1.621040       3.039676 
1 1 1 7  18 17 o 15.03282 3.737041  1.830352       1.412841  0.6944498      1.764986  3.856518       2.357265  11.60964 4.758921  18.45599 5.763207  -6.846356      7.474081 
1 1 1 7  18 18 o 42.09833 2.820503  19.01950       2.358799  17.73716       3.455730  20.13814       3.227630  40.57600 4.258343  43.62066 3.699658  -3.044659      5.641006 
1 1 1 7  18 19 o 14.55007 4.053653  2.022983       1.720281  1.014948       2.189563  3.648835       2.780738  12.29436 5.189183  16.80577 6.229028  -4.511408      8.107306 
1 1 1 7  18 20 o 15.98742 4.815266  3.791868       2.694255  2.927761       4.842554  4.179271       3.242441  15.44707 7.041513  16.52777 6.569948  -1.080702      9.630531 
1 1 1 7  19 0  o 135.4862 2.197176  181.5700       5.492868  177.9097       6.574497  190.0311       9.995772  133.2989 2.467962  137.6735 3.635861  0.000000       0.000000 
1 1 1 7  19 1  o 76.96186 1.042920  58.65279       1.541228  57.20177       1.915593  61.31621       2.595279  75.62724 1.266470  78.29649 1.657341  -2.669250      2.085839 
1 1 1 7  19 2  o 178.6463 1.552219  319.1945       5.513975  318.5801       7.407198  319.9580       8.257845  178.4572 2.075343  178.8353 2.308784  -0.3781433     3.104438 
1 1 1 7  19 3  o 292.3765 3.258108  850.4376       17.82033  839.3029       21.59411  874.2102       31.55259  289.5052 3.729484  295.2477 5.343409  -5.742493      6.516216 
1 1 1 7  19 4  o 186.8572 1.981640  349.4846       7.405107  349.6516       10.53899  349.3217       10.40706  186.9002 2.819417  186.8142 2.785405  0.8601379E-01  3.963280 
1 1 1 7  19 5  o 211.3632 2.731397  0.000000       0.000000  ?              ?         447.2531       11.54634  ?        ?         211.3632 2.731397  ?              ?        
1 1 1 7  19 6  o 119.6913 1.374161  143.3240       3.289100  141.0084       4.608679  145.7277       4.695516  118.7063 1.941211  120.6762 1.945502  -1.969917      2.748322 
1 1 1 7  19 7  o 161.7719 1.976306  261.3832       6.233990  265.7848       10.03768  258.6194       7.953911  162.8447 3.081980  160.6992 2.474783  2.145554       3.952613 
1 1 1 7  19 8  o 68.23459 1.008144  46.58986       1.365040  46.54779       2.063071  46.62261       1.820518  68.20484 1.512408  68.26434 1.333433  -0.5949402E-01 2.016289 
1 1 1 7  19 9  o 105.5113 1.122616  111.4286       2.368908  110.8514       3.356713  112.0014       3.343609  105.2387 1.594810  105.7840 1.580395  -0.5453262     2.245232 
1 1 1 7  19 10 o 102.3364 1.484685  106.2116       2.777485  101.7191       5.037184  108.1743       3.329346  100.7225 2.500527  103.9503 1.601412  -3.227898      2.969370 
1 1 1 7  19 11 f 108.5703 1.298744  118.3755       2.807072  121.6586       3.822508  114.5328       4.135545  110.2181 1.734065  106.9225 1.933898  3.295624       2.597487 
1 1 1 7  19 12 o 43.49465 1.498034  18.93379       1.301283  18.36782       1.784008  19.57728       1.902263  42.80315 2.083968  44.18615 2.152556  -1.382999      2.996067 
1 1 1 7  19 13 o 95.45992 1.244656  91.35597       2.376181  92.04499       3.353082  90.66087       3.367820  95.82291 1.749624  95.09691 1.770730  0.7260056      2.489311 
1 1 1 7  19 14 o 98.97919 1.445604  98.25280       2.797447  99.41599       4.464581  97.50095       3.589455  99.40996 2.245540  98.54842 1.821163  0.8615341      2.891208 
1 1 1 7  19 15 o 39.94879 2.161435  16.30253       1.693819  16.64142       2.205221  15.81491       2.645203  40.52588 2.720757  39.37170 3.359270  1.154175       4.322871 
1 1 1 7  19 16 o 65.93253 1.483301  43.98227       1.951669  42.54195       2.826064  45.29551       2.698505  64.87318 2.178146  66.99189 2.014054  -2.118713      2.966603 
1 1 1 7  19 17 o 25.85651 3.905245  7.451123       1.674729  7.368393       1.889934  7.753591       3.613727  26.52505 3.562545  25.18797 6.950686  1.337086       7.810491 
1 1 1 7  19 18 o 14.30880 4.409795  0.4090561      2.389884  -0.7464957     3.256902  1.757132       3.517767  12.85630 5.837472  15.76130 6.611286  -2.904996      8.819591 
1 1 1 7  19 19 o 20.25999 3.904417  5.033880       1.567194  4.298014       1.935398  6.435291       2.670876  18.53185 5.074735  21.98812 5.935060  -3.456272      7.808833 
1 1 1 7  19 20 o 11.54749 3.874565  -1.300473      2.485065  -5.739938      4.566539  0.5673991      2.962071  10.86176 5.399918  12.23323 5.557868  -1.371466      7.749129 
1 1 1 7  20 0  o 44.38631 1.298933  21.01495       1.017985  22.72277       1.219815  17.09650       1.847698  47.61472 1.282983  41.15789 2.258950  0.000000       0.000000 
1 1 1 7  20 1  o 449.4772 4.064051  2027.097       36.53387  2028.500       51.73257  2025.703       51.60106  449.6308 5.752783  449.3235 5.742084  0.3073120      8.128101 
1 1 1 7  20 2  o 125.1343 1.437296  156.4315       3.385594  155.9873       4.136672  157.3328       5.892087  124.8755 1.656319  125.3932 2.349445  -0.5177002     2.874593 
1 1 1 7  20 3  o 362.1682 3.281510  1313.997       23.75268  1344.044       34.37005  1286.528       32.86331  366.1170 4.693861  358.2194 4.587036  7.897614       6.563020 
1 1 1 7  20 4  o 256.2402 2.517641  658.3731       12.77664  653.9162       19.44093  661.7617       16.95158  255.4418 3.805354  257.0387 3.297476  -1.596893      5.035282 
1 1 1 7  20 5  o 147.3007 1.381863  217.0645       4.068895  218.8579       5.859332  215.3941       5.654696  147.8868 1.981019  146.7146 1.927108  1.172211       2.763726 
1 1 1 7  20 6  o 75.16698 1.172963  54.90392       1.725163  49.23439       2.182894  64.33664       2.815642  70.14955 1.555886  80.18440 1.755729  -10.03485      2.345926 
1 1 1 7  20 7  f 126.2492 1.277930  159.6781       3.109753  158.9166       5.129673  160.1207       3.910211  125.9972 2.035629  126.5013 1.545523  -0.5040131     2.555861 
1 1 1 7  20 8  o 71.40652 1.019545  51.02414       1.455662  51.10120       2.036268  50.94360       2.081720  71.46221 1.424716  71.35083 1.458791  0.1113815      2.039090 
1 1 1 7  20 9  o 34.14104 1.401066  11.63652       0.9517288 12.03004       1.430115  11.32369       1.275082  34.65524 2.063346  33.62685 1.895929  1.028393       2.802132 
1 1 1 7  20 10 o 12.34582 3.023265  1.345737       0.9347451 1.865517       1.292243  0.7752916      1.353760  13.65042 4.267996  11.04122 4.283075  2.609203       6.046529 
1 1 1 7  20 11 o 139.3703 1.521877  194.5632       4.176945  195.6534       6.510005  193.8004       5.445656  139.6719 2.330463  139.0686 1.957902  0.6032562      3.043755 
1 1 1 7  20 12 o 67.43222 1.249427  45.30227       1.669462  47.40141       2.564219  43.75782       2.199480  68.77283 1.864268  66.09161 1.663963  2.681213       2.498853 
1 1 1 7  20 13 o 65.84889 1.355863  43.43312       1.781367  42.61553       2.426705  44.38850       2.623222  65.18385 1.861432  66.51394 1.971934  -1.330093      2.711725 
1 1 1 7  20 14 o 90.23347 1.403563  81.39835       2.489729  79.52042       3.219145  84.19380       3.927623  88.98444 1.808824  91.48251 2.146652  -2.498062      2.807127 
1 1 1 7  20 15 o 105.3622 1.420022  111.8585       2.973867  111.9903       4.460582  111.7530       3.990018  105.3732 2.116564  105.3512 1.893675  0.2200317E-01  2.840043 
1 1 1 7  20 16 o 34.01138 2.287753  11.96261       1.543513  12.93758       2.115765  10.85336       2.256765  35.57211 2.973911  32.45064 3.477227  3.121464       4.575506 
1 1 1 7  20 17 o 21.68783 4.608126  5.693169       2.160928  5.967669       3.053190  5.417652       3.058844  22.20122 6.477875  21.17444 6.555643  1.026781       9.216252 
1 1 1 7  20 18 f 43.75400 2.774649  20.25298       2.396985  17.08004       3.117163  24.84365       3.749435  39.66245 3.929616  47.84556 3.918269  -8.183113      5.549298 
1 1 1 7  20 19 o 15.53803 4.305327  3.191059       1.939139  3.970030       2.944592  2.594539       2.576779  16.56802 6.342474  14.50803 5.823779  2.059986       8.610655 
1 1 1 7  21 0  o 143.4135 1.877895  205.5704       5.373065  199.4650       7.347438  212.5886       7.877552  141.1308 2.605042  145.6963 2.705498  0.000000       0.000000 
1 1 1 7  21 1  o 154.5631 1.420766  238.9475       4.390977  242.1647       6.290762  235.8908       6.131846  155.5769 2.021754  153.5493 1.996703  2.027573       2.841533 
1 1 1 7  21 2  o 127.3724 1.520637  163.2758       3.850069  174.2337       5.282721  150.8617       5.622820  131.9622 2.001604  122.7827 2.289745  9.179535       3.041275 
1 1 1 7  21 3  o 332.1688 3.250871  1108.483       21.42358  1118.706       28.61868  1095.452       32.31132  333.9859 4.284414  330.3517 4.890443  3.634216       6.501741 
1 1 1 7  21 4  o 135.6503 1.390206  182.6171       3.706373  176.3356       4.778083  192.1069       5.872895  132.7532 1.799611  138.5473 2.119454  -5.794144      2.780411 
1 1 1 7  21 5  o 96.59293 1.198594  93.92122       2.232711  95.55135       2.820150  91.18349       3.654726  97.73031 1.442822  95.45555 1.914360  2.274757       2.397188 
1 1 1 7  21 6  f 228.5395 2.259252  522.6368       10.18406  529.7166       15.81626  517.6226       13.31055  229.8120 3.441131  227.2670 2.928396  2.545029       4.518504 
1 1 1 7  21 7  o 171.5046 1.661919  294.4815       5.499576  295.0671       9.064024  294.1404       6.918623  171.6039 2.640973  171.4053 2.018206  0.1986084      3.323838 
1 1 1 7  21 8  o 147.2221 1.414826  217.0507       4.165852  217.1187       5.900954  216.9832       5.881899  147.2448 2.003791  147.1994 1.997936  0.4531860E-01  2.829651 
1 1 1 7  21 9  o 144.8308 1.544840  208.2768       4.368640  218.7525       7.058189  201.7715       5.562078  147.7282 2.388910  141.9334 1.959397  5.794846       3.089681 
1 1 1 7  21 10 o 127.1601 1.396130  162.3599       3.530544  165.5193       4.772806  158.5421       5.246650  128.5435 1.856494  125.7767 2.085700  2.766815       2.792260 
1 1 1 7  21 11 o 187.6777 1.930691  353.7003       7.160343  354.3503       11.01322  353.2243       9.424009  187.7635 2.932736  187.5919 2.511838  0.1716156      3.861382 
1 1 1 7  21 12 o 91.03880 1.193561  83.00574       2.171239  78.19725       3.036693  88.03511       3.105661  88.33924 1.718768  93.73835 1.656558  -5.399109      2.387121 
1 1 1 7  21 13 o 109.1578 1.357955  119.9022       2.956902  123.3288       4.073958  116.0876       4.298449  110.8291 1.837946  107.4864 1.999531  3.342667       2.715911 
1 1 1 7  21 14 o 54.30312 1.447147  29.75057       1.565242  30.18804       2.128625  29.23553       2.309606  54.75824 1.943658  53.84801 2.144560  0.9102287      2.894295 
1 1 1 7  21 15 o 35.54110 2.010019  12.77612       1.425117  12.01876       1.932939  13.67813       2.109451  34.39886 2.809597  36.68334 2.875217  -2.284473      4.020038 
1 1 1 7  21 16 o 23.71839 3.161215  5.990955       1.460390  4.867982       1.951118  7.421562       2.202212  20.93057 4.766153  26.50621 4.154143  -5.575638      6.322430 
1 1 1 7  21 17 o 39.06822 2.949924  16.37655       2.300218  15.01466       3.195949  17.84022       3.313219  37.31237 4.282692  40.82407 4.057923  -3.511696      5.899847 
1 1 1 7  21 18 o 11.41980 3.743886  -1.292921      2.053028  -0.8833238     2.797911  -1.770707      3.021842  11.56351 5.301586  11.27609 5.287714  0.2874165      7.487772 
1 1 1 7  21 19 o 18.73320 4.552206  5.300372       2.341327  2.121089       3.488540  7.906231       3.158309  14.43586 6.327154  23.03055 6.546559  -8.594698      9.104411 
1 1 1 7  22 0  o 308.3723 3.955617  951.6749       24.32738  992.3612       35.82648  916.8646       33.13872  314.4572 5.700744  302.2875 5.485357  0.000000       0.000000 
1 1 1 7  22 1  o 75.28611 1.091214  56.22402       1.634927  61.55503       2.466896  52.04840       2.183267  78.44115 1.572450  72.13107 1.513403  6.310089       2.182427 
1 1 1 7  22 2  o 256.9686 2.329256  661.3766       11.96828  652.9497       16.71489  670.2422       17.14469  255.2924 3.273676  258.6449 3.314330  -3.352478      4.658513 
1 1 1 7  22 3  o 187.0037 1.714720  349.6734       6.406601  358.5063       9.315039  341.7448       8.825384  189.2391 2.461182  184.7682 2.388231  4.470886       3.429441 
1 1 1 7  22 4  o 133.0777 1.440180  177.2162       3.832834  174.7858       5.382790  179.7158       5.458903  132.1523 2.036586  134.0031 2.036857  -1.850784      2.880359 
1 1 1 7  22 5  o 119.3484 1.316742  142.4545       3.141735  138.6652       4.367864  146.5164       4.522328  117.7056 1.855419  120.9912 1.868867  -3.285576      2.633485 
1 1 1 7  22 6  o 199.0806 2.380983  388.6848       9.020542  425.7596       15.64624  370.2261       11.04004  205.9541 3.798476  192.2070 2.871915  13.74715       4.761965 
1 1 1 7  22 7  o 25.48658 1.513915  7.161676       0.6477419 5.271235       1.242196  7.867669       0.7591177 22.93207 2.708427  28.04108 1.353581  -5.109018      3.027831 
1 1 1 7  22 8  o 107.7145 1.162116  117.2884       2.423527  111.4446       3.905432  120.9480       3.090584  105.4957 1.850991  109.9333 1.405663  -4.437630      2.324233 
1 1 1 7  22 9  o 93.67490 1.181162  87.99879       2.200027  89.11975       2.966296  86.62830       3.279905  94.34621 1.572027  93.00357 1.763322  1.342644       2.362324 
1 1 1 7  22 10 o 23.47044 2.968865  5.734652       1.174257  5.806940       1.357597  5.519918       2.339836  24.04951 2.822505  22.89138 5.223994  1.158127       5.937731 
1 1 1 7  22 11 o 92.90459 1.357438  87.33070       2.416955  83.55717       3.997231  89.50545       3.034523  91.27615 2.189636  94.53303 1.605007  -3.256874      2.714876 
1 1 1 7  22 12 o 78.25587 1.200862  61.37521       1.877904  61.50805       2.713416  61.25309       2.601624  78.33353 1.731963  78.17820 1.663907  0.1553345      2.401725 
1 1 1 7  22 13 o 80.81758 1.502425  66.44412       2.307986  63.10047       3.876712  68.27991       2.872527  79.15276 2.448879  82.48240 1.741297  -3.329636      3.004850 
1 1 1 7  22 14 o 66.57562 1.334823  44.61653       1.776347  46.54624       2.522471  42.71814       2.501924  68.01135 1.854449  65.13989 1.920424  2.871460       2.669645 
1 1 1 7  22 15 o 50.26718 1.571359  25.52620       1.578935  24.54928       2.194114  26.57548       2.273926  49.26957 2.226642  51.26478 2.217825  -1.995209      3.142719 
1 1 1 7  22 16 o 25.17982 2.841322  6.834529       1.361881  7.077534       1.770440  6.482342       2.131374  26.08535 3.393553  24.27430 4.558096  1.811050       5.682644 
1 1 1 7  22 17 o 18.33591 4.669556  3.476162       2.367914  5.875466       3.308873  0.9576528      3.390075  21.82317 6.830791  14.84865 6.368619  6.974516       9.339112 
1 1 1 7  22 18 o 14.01563 4.015270  1.874130       1.753545  2.166497       2.444048  1.563963       2.517351  14.41741 5.712525  13.61385 5.644167  0.8035583      8.030540 
1 1 1 7  22 19 o 16.43783 4.506206  3.986542       2.175525  1.977396       4.423192  4.627675       2.498643  14.85677 6.760957  18.01889 5.959279  -3.162117      9.012411 
1 1 1 7  23 0  o 234.9235 3.707157  553.2947       16.36409  551.7534       19.98712  556.4285       28.50010  234.5851 4.263245  235.2619 6.066037  0.000000       0.000000 
1 1 1 7  23 1  o 41.76743 0.8297718 17.46268       0.6541741 17.48931       0.8023375 17.40989       1.129856  41.81670 0.9593507 41.71816 1.354153  0.9853745E-01  1.659544 
1 1 1 7  23 2  o 71.23956 0.9755440 48.60879       1.313478  57.31057       2.343739  44.62445       1.585927  75.68652 1.548320  66.79260 1.187203  8.893921       1.951088 
1 1 1 7  23 3  o 138.6953 1.389734  192.9479       3.831252  196.6250       5.167791  188.4603       5.708956  140.1726 1.843367  137.2180 2.080250  2.954605       2.779468 
1 1 1 7  23 4  o 174.1639 2.055549  305.8311       7.097509  287.7365       10.57671  320.6543       9.572971  169.4205 3.121436  178.9073 2.675400  -9.486755      4.111098 
1 1 1 7  23 5  o 190.5423 1.888260  364.7134       7.153982  353.7337       10.61841  373.8401       9.680964  187.8885 2.825721  193.1961 2.505476  -5.307663      3.776521 
1 1 1 7  23 6  o 115.9011 1.323436  134.4656       3.062120  134.6931       4.469696  134.2643       4.203534  115.9896 1.926765  115.8125 1.814802  0.1771698      2.646872 
1 1 1 7  23 7  o 193.1782 1.929099  372.9859       7.333621  381.1241       11.49963  367.4074       9.520932  194.9022 2.950104  191.4542 2.486478  3.448059       3.858197 
1 1 1 7  23 8  o 39.17936 2.010364  16.90154       1.229157  13.02743       2.642956  17.97072       1.388447  35.99092 3.671697  42.36781 1.638564  -6.376884      4.020728 
1 1 1 7  23 9  o 63.68623 1.032052  40.50838       1.312985  42.69302       1.913541  38.56476       1.804901  65.30479 1.465085  62.06767 1.453978  3.237114       2.064104 
1 1 1 7  23 10 o 17.14491 3.093317  3.135644       1.071157  3.607748       1.429329  2.530822       1.617810  18.55307 3.967621  15.73674 4.746832  2.816331       6.186634 
1 1 1 7  23 11 o 132.1746 1.655671  173.3414       4.085492  180.8028       7.285808  169.9191       4.934245  134.1460 2.715627  130.2032 1.894825  3.942810       3.311343 
1 1 1 7  23 12 o 61.94954 1.246212  38.38194       1.541095  35.25919       2.122402  41.86445       2.241334  59.28896 1.789879  64.61013 1.734506  -5.321175      2.492424 
1 1 1 7  23 13 o 17.28854 3.306660  3.235812       1.237797  4.437419       1.663641  1.745778       1.852578  20.46758 4.208411  14.10951 5.101498  6.358061       6.613320 
1 1 1 7  23 14 o 17.11708 3.555666  3.082928       1.312177  2.390730       1.795710  3.876019       1.922130  15.33339 5.051960  18.90076 5.004874  -3.567370      7.111333 
1 1 1 7  23 15 o 45.05943 1.746852  20.60433       1.573078  20.78010       2.188650  20.41649       2.262524  45.27201 2.417222  44.84685 2.522500  0.4251556      3.493704 
1 1 1 7  23 16 o 33.60995 3.321939  12.14902       2.207674  14.85015       3.272819  9.893816       2.990492  37.16959 4.402549  30.05031 4.975809  7.119280       6.643878 
1 1 1 7  23 17 o 28.42361 4.117498  9.538183       2.248136  9.047062       3.000783  10.16649       3.394116  27.73856 5.605203  29.10866 6.032982  -1.370100      8.234997 
1 1 1 7  23 18 o 8.619816 2.976393  -3.488049      1.702370  -4.134286      2.405403  -2.839538      2.409632  8.244826 4.061140  8.994804 4.352333  -0.7499781     5.952785 
1 1 1 7  23 19 o 23.81721 4.445421  9.033908       2.153995  7.508684       4.457202  9.498646       2.460370  19.60840 7.731746  28.02601 4.389440  -8.417606      8.890842 
1 1 1 7  24 0  o 75.93930 1.113733  57.70903       1.689181  59.62524       2.430952  55.92001       2.348887  77.15865 1.576762  74.71996 1.573347  0.000000       0.000000 
1 1 1 7  24 1  o 112.6361 1.306186  126.6120       2.762423  127.9938       4.837574  125.9434       3.365009  113.0761 2.139078  112.1961 1.499610  0.8800049      2.612371 
1 1 1 7  24 2  o 59.79755 0.7910447 35.19921       0.9367805 39.87173       1.454597  31.88789       1.224527  63.13384 1.151995  56.46126 1.084396  6.672581       1.582089 
1 1 1 7  24 3  o 176.0222 1.672802  309.8126       5.706871  308.4129       7.220393  312.1423       9.315607  175.5235 2.056817  176.5209 2.638669  -0.9974365     3.345605 
1 1 1 7  24 4  o 130.3383 1.246440  170.0298       3.248053  169.5099       4.651325  170.5245       4.537665  130.1424 1.787014  130.5342 1.738113  -0.3918304     2.492881 
1 1 1 7  24 5  o 178.4138 1.783487  319.9976       6.318833  309.4154       9.429946  328.6212       8.512649  175.7047 2.683465  181.1230 2.349963  -5.418365      3.566975 
1 1 1 7  24 6  o 184.8983 1.708052  342.5675       6.315439  344.0559       9.015217  341.1332       8.849838  185.2898 2.432734  184.5067 2.398243  0.7831573      3.416104 
1 1 1 7  24 7  o 207.6544 1.913815  432.4477       7.947019  434.3475       11.34956  430.6203       11.13118  208.0972 2.726987  207.2117 2.685945  0.8854980      3.827630 
1 1 1 7  24 8  o 121.2056 1.151468  147.1028       2.770518  147.1309       4.180913  147.0809       3.699342  121.2060 1.724714  121.2053 1.526065  0.7629395E-03  2.302935 
1 1 1 7  24 9  f 90.60627 1.524997  82.84179       2.653236  80.27908       4.384012  84.32298       3.332926  89.46201 2.450209  91.75053 1.816298  -2.288528      3.049994 
1 1 1 7  24 10 o 60.80605 1.137736  37.01482       1.381840  37.34380       2.009858  36.71991       1.902954  61.05997 1.645807  60.55212 1.571335  0.5078506      2.275472 
1 1 1 7  24 11 o 54.00652 1.289953  29.22269       1.383074  29.41874       2.089523  29.06983       1.845122  54.15920 1.929057  53.85383 1.713083  0.3053703      2.579906 
1 1 1 7  24 12 o 63.38947 1.597638  41.47644       1.894426  37.36553       3.236204  43.61954       2.336620  60.86182 2.658649  65.91713 1.772392  -5.055309      3.195276 
1 1 1 7  24 13 o 87.82805 1.598708  77.26208       2.569048  76.35934       3.059320  79.42129       4.731374  87.13116 1.755583  88.52494 2.672340  -1.393784      3.197416 
1 1 1 7  24 14 o 32.41906 2.192634  10.53722       1.407061  9.555998       1.836235  11.93287       2.189936  30.64068 2.996400  34.19744 3.201901  -3.556753      4.385269 
1 1 1 7  24 15 o 45.59722 1.741825  21.19588       1.587168  20.43981       2.259199  21.93270       2.230269  44.77320 2.522936  46.42123 2.402208  -1.648026      3.483649 
1 1 1 7  24 16 f 23.17837 4.520544  6.300598       2.179244  8.476971       3.366912  4.731472       2.858868  26.44908 6.420438  19.90766 6.365472  6.541414       9.041087 
1 1 1 7  24 17 o 47.64291 2.580894  24.19497       2.446202  21.79721       3.266200  27.25806       3.691640  45.00237 3.628921  50.28346 3.670829  -5.281090      5.161788 
1 1 1 7  24 18 f 11.50822 3.567297  0.4616747      1.610996  1.630886       2.310357  -0.6448070     2.247526  12.88103 5.377840  10.13541 4.688419  2.745622       7.134594 
1 1 1 7  25 0  o 26.06870 1.864571  6.902440       0.9621496 6.902440       0.9621496 6.902440       0.9621496 26.06870 1.864571  26.06870 1.864571  0.000000       0.000000 
1 1 1 7  25 1  f 111.0200 1.137785  123.1352       2.494051  124.5663       3.857650  122.1074       3.269187  111.5679 1.728836  110.4722 1.479643  1.095680       2.275569 
1 1 1 7  25 2  o 51.27889 0.8193083 26.28753       0.7905219 26.35302       1.375839  26.25526       0.9658741 51.32361 1.340357  51.23417 0.9426074 0.8944321E-01  1.638617 
1 1 1 7  25 3  o 10.12402 2.103286  1.027352       0.4553501 1.245594       0.6744403 0.8445391      0.6172748 10.97096 2.991922  9.277075 2.956967  1.693890       4.206573 
1 1 1 7  25 4  o 89.53589 1.042434  79.89951       1.805491  81.48082       2.970204  78.97279       2.273808  90.22813 1.645941  88.84366 1.279668  1.384468       2.084867 
1 1 1 7  25 5  o 73.66856 0.9261947 54.30443       1.364513  55.23012       1.933155  53.38531       1.926290  74.29453 1.301008  73.04259 1.318607  1.251938       1.852389 
1 1 1 7  25 6  o 20.23149 1.295448  4.058755       0.5153812 4.310453       0.8166803 3.892179       0.6643847 20.74557 1.968325  19.71742 1.684766  1.028147       2.590895 
1 1 1 7  25 7  o 76.66131 1.201834  58.18946       1.819584  54.95248       2.365443  62.88091       2.847708  74.08543 1.596429  79.23718 1.796952  -5.151749      2.403668 
1 1 1 7  25 8  o 63.40072 0.9468600 40.21659       1.200397  39.22620       1.679850  41.25002       1.715961  62.60328 1.341663  64.19816 1.336457  -1.594879      1.893720 
1 1 1 7  25 9  o 87.38499 1.106696  75.97158       1.819322  77.94386       3.185125  75.01649       2.216481  88.20018 1.805623  86.56980 1.280170  1.630379       2.213393 
1 1 1 7  25 10 o 41.86175 1.216549  18.25468       0.9404796 15.64956       1.622489  19.57292       1.154155  39.50628 2.053458  44.21722 1.305098  -4.710941      2.433099 
1 1 1 7  25 11 o 54.65359 1.263405  29.99099       1.378433  29.20786       1.995466  30.70576       1.906381  53.96500 1.848852  55.34219 1.722358  -1.377197      2.526810 
1 1 1 7  25 12 o 47.18835 1.377623  22.33994       1.299186  23.54607       1.873045  21.22161       1.803575  48.41577 1.934334  45.96093 1.962074  2.454842       2.755246 
1 1 1 7  25 13 o 26.71788 2.223510  7.145586       1.178317  6.253857       1.553910  8.352073       1.807468  24.79033 3.134105  28.64544 3.154896  -3.855104      4.447020 
1 1 1 7  25 14 o 69.41640 1.371988  48.57748       1.897530  48.33417       2.571040  48.86857       2.812167  69.25064 1.856329  69.58215 2.020753  -0.3315048     2.743976 
1 1 1 7  25 15 f 50.79428 3.407847  26.27599       2.066041  29.92888       6.611057  25.88062       2.174979  51.12093 6.466097  50.46764 2.154825  0.6532898      6.815694 
1 1 1 7  25 16 o 28.71574 4.181909  9.613766       2.219313  9.645025       2.700123  9.548675       3.896353  29.78690 4.532400  27.64459 7.029280  2.142307       8.363817 
1 1 1 7  25 17 o 27.82271 3.587661  9.150530       1.941072  9.446950       2.643706  8.803838       2.859109  28.81614 4.587197  26.82928 5.517506  1.986866       7.175322 
1 1 1 7  25 18 o 11.67699 3.541366  0.7111294      1.538917  1.690699       2.096802  -0.4326193     2.265714  12.88770 5.220191  10.46628 4.786929  2.421425       7.082731 
1 1 1 7  26 0  f 5.094357 2.372670  -0.1121342     0.5893121 -0.2020191     0.7841588 0.4510482E-02  0.8932913 4.722656 3.153880  5.466057 3.545602  0.000000       0.000000 
1 1 1 7  26 1  o 96.80294 1.013973  93.70715       1.941101  94.15982       2.979803  93.37347       2.558395  97.00147 1.535957  96.60441 1.324161  0.3970642      2.027946 
1 1 1 7  26 2  o 38.92554 0.6957332 15.15238       0.5414989 15.64206       0.7722529 14.67874       0.7594966 39.54414 0.9764441 38.30694 0.9913303 1.237198       1.391466 
1 1 1 7  26 3  o 172.1207 1.710223  295.6686       5.799741  290.3147       7.545219  303.3999       9.067021  170.2500 2.215924  173.9913 2.605596  -3.741318      3.420445 
1 1 1 7  26 4  o 147.5728 1.388172  218.0972       4.096781  217.3248       5.825927  218.8528       5.762049  147.3128 1.977400  147.8328 1.948839  -0.5200348     2.776344 
1 1 1 7  26 5  o 115.4733 1.142765  133.4536       2.635798  133.9961       3.829290  132.9651       3.633570  115.6934 1.654931  115.2533 1.576342  0.4401169      2.285530 
1 1 1 7  26 6  o 139.7977 1.896401  196.0579       5.299630  196.3706       7.618251  195.7648       7.377180  139.8988 2.722773  139.6967 2.640428  0.2021179      3.792802 
1 1 1 7  26 7  o 185.8790 1.725745  346.5449       6.415198  346.6044       9.123701  346.4867       9.022071  185.8917 2.454037  185.8663 2.427033  0.2543640E-01  3.451490 
1 1 1 7  26 8  o 68.86348 0.8924718 47.42709       1.222282  47.81528       1.831479  47.11535       1.641258  69.11417 1.324967  68.61278 1.196030  0.5013962      1.784944 
1 1 1 7  26 9  o 63.00495 0.9933531 39.76276       1.250778  40.27246       1.742015  39.22039       1.797001  63.42360 1.373317  62.58630 1.435619  0.8372993      1.986706 
1 1 1 7  26 10 o 53.34870 1.272684  28.41742       1.190313  28.77736       2.343524  28.29228       1.381825  53.54262 2.188465  53.15477 1.299813  0.3878479      2.545367 
1 1 1 7  26 11 o 34.86657 1.480235  11.99963       1.016262  11.04053       1.307155  13.46524       1.615855  33.14795 1.971697  36.58518 2.208347  -3.437233      2.960470 
1 1 1 7  26 12 o 62.58995 1.604744  40.55807       1.838180  36.85108       3.275385  42.26241       2.220900  60.33077 2.714523  64.84914 1.712359  -4.518368      3.209487 
1 1 1 7  26 13 o 62.00047 1.291605  38.59969       1.599755  36.68456       2.200850  40.74510       2.329411  60.37450 1.822666  63.62643 1.830537  -3.251938      2.583210 
1 1 1 7  26 14 o 38.43512 1.896029  14.49969       1.418275  12.86990       1.775147  17.37630       2.358359  35.60120 2.493100  41.26903 2.857299  -5.667824      3.792058 
1 1 1 7  26 15 o 23.85070 4.721819  6.941985       1.915584  5.515315       5.497195  7.139166       2.043678  21.75185 8.583479  25.94954 3.937792  -4.197693      9.443639 
1 1 1 7  26 16 o 30.61505 4.036263  10.59847       2.378869  7.056463       3.126323  15.46964       3.666282  23.92973 6.404137  37.30037 4.914539  -13.37064      8.072525 
1 1 1 7  26 17 o 12.26658 3.836384  -0.8670671E-01 2.080099  -6.153489      4.075723  2.050084       2.418836  10.52221 5.207614  14.01095 5.634901  -3.488739      7.672767 
1 1 1 7  26 18 o 10.42400 3.288755  -0.1928609E-01 1.455999  1.003262       1.932857  -1.360702      2.213806  11.45611 4.857398  9.391899 4.435011  2.064211       6.577510 
1 1 1 7  27 0  o 42.61777 1.260568  17.45477       0.9455481 16.60345       1.091862  20.00803       1.890901  40.67452 1.345425  44.56102 2.132124  0.000000       0.000000 
1 1 1 7  27 1  o 73.24478 0.8460618 53.71486       1.226244  53.39388       1.872868  53.95570       1.622332  73.05045 1.281901  73.43912 1.104542  -0.3886719     1.692124 
1 1 1 7  27 2  o 120.4522 1.138614  145.1722       2.742055  147.1517       3.938747  143.3105       3.819696  121.2477 1.624257  119.6567 1.596107  1.590988       2.277228 
1 1 1 7  27 3  o 54.63383 0.7770956 29.80630       0.8482269 31.69765       1.228349  28.08233       1.172731  56.28757 1.091137  52.98008 1.106766  3.307491       1.554191 
1 1 1 7  27 4  o 25.28170 1.122183  6.591676       0.5491899 5.415133       0.8420094 7.462767       0.7245107 23.25504 1.810380  27.30836 1.326537  -4.053314      2.244365 
1 1 1 7  27 5  o 111.3359 1.219322  123.5779       2.643667  126.4951       4.278339  121.7760       3.362410  112.3777 1.903554  110.2940 1.524294  2.083664       2.438645 
1 1 1 7  27 6  o 11.21160 2.173842  1.346812       0.5054386 0.9496779      0.8315495 1.579505       0.6365171 10.11695 3.437845  12.30624 2.661499  -2.189290      4.347683 
1 1 1 7  27 7  o 84.42247 1.092986  71.11720       1.834252  73.48042       2.769268  69.27001       2.448327  85.66288 1.616376  83.18205 1.471668  2.480827       2.185973 
1 1 1 7  27 8  o 113.3141 1.147501  128.6434       2.599449  126.6554       3.712727  130.5550       3.640685  112.4521 1.650804  114.1762 1.594327  -1.724106      2.295002 
1 1 1 7  27 9  o 23.17183 1.474679  5.427781       0.6662225 5.184678       1.055472  5.588788       0.8589619 22.72907 2.321854  23.61459 1.818710  -0.8855171     2.949358 
1 1 1 7  27 10 o 43.01191 1.428072  18.70184       1.218242  17.26326       1.799003  19.92024       1.655623  41.46108 2.169508  44.56273 1.857632  -3.101650      2.856144 
1 1 1 7  27 11 o 44.38332 1.241504  18.84698       0.9991836 21.96842       1.922723  17.69213       1.169502  46.75303 2.056255  42.01362 1.391814  4.739407       2.483008 
1 1 1 7  27 12 o 49.04221 1.612424  24.11920       1.519395  23.71222       1.894165  24.85363       2.544498  48.52730 1.951649  49.55713 2.567237  -1.029823      3.224847 
1 1 1 7  27 13 o 16.21118 3.239382  2.786631       1.153180  3.932480       1.625769  1.626365       1.635965  19.07997 4.354722  13.34239 4.796957  5.737579       6.478765 
1 1 1 7  27 14 o 26.51268 2.474430  7.054045       1.277610  6.229447       1.600721  8.501305       2.120644  24.52374 3.263615  28.50161 3.720219  -3.977865      4.948860 
1 1 1 7  27 15 o 25.19467 4.158229  7.701683       2.082757  5.798249       3.095324  9.276473       2.815455  21.78834 6.564607  28.60099 5.105820  -6.812645      8.316458 
1 1 1 7  27 16 o 25.00171 4.518463  8.010880       2.279612  7.164374       3.275553  8.805981       3.174536  23.41740 6.670301  26.58601 6.096974  -3.168608      9.036925 
1 1 1 7  27 17 o 19.18405 3.786358  4.955463       1.588731  6.334675       2.162855  3.339202       2.341357  22.48191 4.944129  15.88618 5.735992  6.595725       7.572716 
1 1 1 7  28 0  o 119.0718 1.947624  142.8615       4.383755  144.2319       5.404176  140.2246       7.496190  119.9728 2.254027  118.1708 3.176842  0.000000       0.000000 
1 1 1 7  28 1  o 69.84560 0.7544283 48.80609       1.053867  48.97394       1.491530  48.63876       1.489258  69.96555 1.065903  69.72565 1.067941  0.2398987      1.508857 
1 1 1 7  28 2  f 55.93188 0.7680212 31.32229       0.8458942 31.16272       1.315246  31.43486       1.104669  55.80795 1.178368  56.05582 0.9853298 -0.2478752     1.536042 
1 1 1 7  28 3  o 40.67423 0.8463022 16.56193       0.6858231 16.46050       1.013625  16.64756       0.9313859 40.55822 1.249593  40.79024 1.141677  -0.2320213     1.692604 
1 1 1 7  28 4  o 70.01855 0.9421912 49.10014       1.316995  49.63442       1.813962  48.50458       1.915182  70.42358 1.287894  69.61353 1.375582  0.8100586      1.884382 
1 1 1 7  28 5  o 61.91378 0.8966866 37.95393       1.081069  40.12381       1.762287  36.64468       1.368899  63.31232 1.391741  60.51525 1.131037  2.797066       1.793373 
1 1 1 7  28 6  o 120.9676 1.280750  146.3104       3.077060  144.4018       4.103742  148.7616       4.650627  120.0790 1.708767  121.8561 1.908245  -1.777130      2.561500 
1 1 1 7  28 7  o 40.21225 0.9340855 16.00271       0.7437083 17.44674       1.153121  14.97424       0.9731563 41.74591 1.381119  38.67859 1.258004  3.067329       1.868171 
1 1 1 7  28 8  o 59.55261 0.9306492 35.42406       1.103388  36.31345       1.649725  34.70417       1.484216  60.22472 1.369641  58.88050 1.260363  1.344219       1.861298 
1 1 1 7  28 9  o 29.63808 1.284027  9.002555       0.7309145 8.050133       1.178772  9.597476       0.9316342 28.32416 2.080860  30.95200 1.504966  -2.627846      2.568054 
1 1 1 7  28 10 o 31.96845 1.782657  10.28638       1.138920  10.65799       1.650211  9.948353       1.573853  32.51746 2.537424  31.41945 2.504584  1.098007       3.565314 
1 1 1 7  28 11 o 23.18324 3.465343  8.535009       1.002350  1.094430       3.570146  9.171704       1.044356  16.15805 6.711662  30.20842 1.728583  -14.05037      6.930686 
1 1 1 7  28 12 o 47.58881 1.396176  22.81422       1.328683  22.99003       1.896723  22.64482       1.861845  47.76684 1.985397  47.41077 1.963526  0.3560677      2.792353 
1 1 1 7  28 13 o 34.18829 1.838770  11.87794       1.256637  11.49136       1.782238  12.26013       1.772111  33.62460 2.650199  34.75198 2.549655  -1.127373      3.677539 
1 1 1 7  28 14 o 39.13785 2.555862  16.76377       1.685164  14.58818       3.343752  17.50447       1.951057  36.84993 4.536986  41.42577 2.354883  -4.575840      5.111724 
1 1 1 7  28 15 o 27.35210 3.947057  8.707371       2.103188  9.473749       2.812886  7.735725       3.167264  29.38138 4.786852  25.32282 6.277188  4.058559       7.894114 
1 1 1 7  28 16 o 17.26957 4.270066  3.725503       1.830724  4.191988       2.525172  3.208651       2.658000  18.15776 5.990833  16.38139 6.086361  1.776369       8.540133 
1 1 1 7  28 17 o 17.09709 4.006152  4.012595       1.616714  4.480340       2.185035  3.446749       2.403272  18.22282 5.520554  15.97135 5.806934  2.251470       8.012303 
1 1 1 7  29 0  o 107.9175 1.467173  116.7067       3.163913  117.3112       4.460412  116.0945       4.488618  108.2004 2.062855  107.6346 2.086869  0.000000       0.000000 
1 1 1 7  29 1  f 114.8207 1.179660  132.1349       2.684942  133.0045       3.573522  131.0077       4.068640  115.2648 1.550136  114.3766 1.778616  0.8882065      2.359321 
1 1 1 7  29 2  f 153.0078 1.418458  234.4769       4.339402  231.0028       6.047915  238.1631       6.229807  151.8423 1.991512  154.1734 2.020391  -2.331039      2.836917 
1 1 1 7  29 3  o 106.0992 1.216850  112.8392       2.383283  112.9969       2.865395  112.4854       4.293004  106.2505 1.348414  105.9478 2.025999  0.3026962      2.433699 
1 1 1 7  29 4  o 70.31973 1.000626  49.41356       1.348511  49.79109       2.260933  49.20509       1.680057  70.51801 1.603089  70.12147 1.197962  0.3965378      2.001252 
1 1 1 7  29 5  o 120.9159 1.195009  146.4290       2.888402  146.2112       4.150884  146.6334       4.021806  120.8258 1.717714  121.0060 1.661821  -0.1802216     2.390019 
1 1 1 7  29 6  o 91.33209 0.9949695 83.58932       1.812656  82.40559       2.651552  84.62789       2.483642  90.72030 1.461389  91.94388 1.350630  -1.223579      1.989939 
1 1 1 7  29 7  o 36.84981 1.016949  13.54408       0.7438285 14.01259       1.131485  13.18752       0.9870999 37.40627 1.512427  36.29335 1.359891  1.112919       2.033897 
1 1 1 7  29 8  o 29.75490 1.166110  8.782653       0.6756693 9.258808       1.100645  8.494693       0.8559323 30.38896 1.810929  29.12083 1.469622  1.268129       2.332221 
1 1 1 7  29 9  o 81.20886 0.9985648 65.42624       1.596955  69.81106       2.520198  62.48437       2.064290  83.44633 1.510071  78.97141 1.306986  4.474922       1.997130 
1 1 1 7  29 10 o 46.19726 1.236823  21.13472       1.007884  22.03772       1.979207  20.81857       1.171105  46.81405 2.113902  45.58047 1.284656  1.233574       2.473646 
1 1 1 7  29 11 o 41.74631 1.029975  17.48523       0.8558355 17.58547       1.275864  17.40323       1.153964  41.84745 1.524422  41.64517 1.385472  0.2022781      2.059950 
1 1 1 7  29 12 o 36.08730 1.439645  12.75255       0.9105841 13.95112       1.824867  12.35518       1.050743  37.10960 2.458754  35.06499 1.498279  2.044613       2.879290 
1 1 1 7  29 13 o 51.85001 1.426800  27.19668       1.477564  27.80509       2.155857  26.65772       2.029083  52.38313 2.057778  51.31689 1.977013  1.066235       2.853600 
1 1 1 7  29 14 f 30.80560 3.623544  10.49060       1.738352  10.86349       3.824674  10.39352       1.951578  29.98866 6.557325  31.62254 3.085739  -1.633879      7.247089 
1 1 1 7  29 15 o 17.30192 4.543236  2.295831       2.471414  6.411492       3.487349  -1.856653      3.502916  22.25226 7.021841  12.35158 5.766950  9.900684       9.086472 
1 1 1 7  29 16 o 25.42503 3.628970  7.977985       1.777834  8.125737       2.599709  7.848184       2.436675  25.51306 5.274081  25.33699 4.986157  0.1760616      7.257940 
1 1 1 7  29 17 o 22.03245 3.806140  6.945814       1.813181  4.179885       2.794317  8.957353       2.382975  16.75797 6.237651  27.30693 4.363315  -10.54897      7.612280 
1 1 1 7  30 0  o 50.37540 1.013276  25.55360       1.013740  26.68362       1.384823  24.24889       1.488025  51.59196 1.344112  49.15884 1.516665  0.000000       0.000000 
1 1 1 7  30 1  o 43.35098 0.8144354 18.79083       0.6921751 18.88026       1.094191  18.73116       0.8937216 43.43407 1.259600  43.26789 1.032777  0.1661835      1.628871 
1 1 1 7  30 2  o 42.25564 0.9273041 17.16970       0.7381748 15.91764       0.8896388 19.93685       1.322562  39.88470 1.115263  44.62658 1.481809  -4.741879      1.854608 
1 1 1 7  30 3  o 123.0885 1.447238  152.4259       3.416481  153.9960       4.276327  149.6555       5.680639  124.0049 1.724258  122.1722 2.324850  1.832695       2.894476 
1 1 1 7  30 4  o 61.06552 1.034811  37.06200       1.256443  39.77793       1.904774  34.97002       1.671710  63.02903 1.511029  59.10201 1.414258  3.927021       2.069622 
1 1 1 7  30 5  o 34.29269 1.040806  11.77104       0.7137194 11.56913       0.9982169 11.98223       1.020867  33.99201 1.468311  34.59336 1.475525  -0.6013451     2.081613 
1 1 1 7  30 6  o 91.18030 1.156744  83.02103       2.079818  84.80116       3.238760  81.77178       2.713160  91.99732 1.760247  90.36328 1.501251  1.634041       2.313488 
1 1 1 7  30 7  o 79.32151 1.010041  63.01770       1.602297  62.44321       2.267682  63.59050       2.264303  78.95982 1.435972  79.68320 1.420816  -0.7233734     2.020083 
1 1 1 7  30 8  o 88.05853 1.061816  77.60185       1.843993  78.31955       2.862276  77.09261       2.411005  88.39124 1.619095  87.72581 1.374171  0.6654205      2.123632 
1 1 1 7  30 9  o 111.0829 1.677310  123.5303       3.464671  126.0935       6.190449  122.3612       4.180807  111.7836 2.768943  110.3822 1.893787  1.401405       3.354620 
1 1 1 7  30 10 o 32.37855 1.196052  10.51975       0.7497855 10.62336       1.227466  10.45807       0.9469931 32.48387 1.889347  32.27322 1.467150  0.2106476      2.392104 
1 1 1 7  30 11 o 53.04881 0.9825202 28.32999       1.033027  27.59295       1.558470  28.90762       1.379660  52.41730 1.486599  53.68031 1.285071  -1.263008      1.965040 
1 1 1 7  30 12 o 33.76095 1.593902  10.97369       0.9212532 12.63540       1.933778  10.48583       1.047798  35.23886 2.743815  32.28303 1.622830  2.955833       3.187804 
1 1 1 7  30 13 o 13.94298 3.773504  1.129818       0.9071786 3.225240       3.134861  0.9383025      0.9477291 17.72451 6.604949  10.16145 3.651299  7.563052       7.547008 
1 1 1 7  30 14 o 9.347918 3.215766  -2.797180      1.587833  -3.765352      3.236240  -2.490217      1.822244  10.72596 5.157983  7.969876 3.841851  2.756083       6.431532 
1 1 1 7  30 15 o 18.80334 4.581948  4.444985       2.225859  2.369676       3.237745  6.304791       3.065032  15.69230 6.441185  21.91437 6.518292  -6.222066      9.163897 
1 1 1 7  30 16 o 9.852433 3.274211  -1.216374      1.670429  -2.133325      2.407396  -0.3649905     2.319728  9.222434 4.438312  10.48243 4.814895  -1.259998      6.548421 
1 1 1 7  31 0  o 45.92301 1.309711  21.10716       1.153862  21.59116       1.919859  20.83347       1.443702  46.30029 2.082319  45.54573 1.589126  0.000000       0.000000 
1 1 1 7  31 1  o 50.02607 0.7805901 25.08356       0.7710129 24.78092       1.185513  25.30540       1.014993  49.76145 1.191196  50.29069 1.009126  -0.5292435     1.561180 
1 1 1 7  31 2  o 105.8099 1.032146  112.0662       2.183863  110.5316       3.054576  113.6708       3.123476  105.0697 1.453595  106.5502 1.465730  -1.480537      2.064292 
1 1 1 7  31 3  o 41.32722 0.9482885 17.14025       0.7287323 17.21394       0.8820723 16.98182       1.293371  41.47570 1.063360  41.17873 1.570436  0.2969780      1.896577 
1 1 1 7  31 4  o 109.6112 1.331846  119.7513       2.813444  118.0243       3.522394  122.7946       4.675913  108.5549 1.622402  110.6674 2.112597  -2.112511      2.663692 
1 1 1 7  31 5  o 129.0709 1.589149  167.0013       4.042428  166.3883       5.280653  167.8690       6.282758  128.8197 2.049629  129.3220 2.429114  -0.5023041     3.178298 
1 1 1 7  31 6  o 33.66869 1.023149  11.40413       0.6808108 11.00639       1.036193  11.70625       0.9030957 33.14542 1.563101  34.19196 1.320626  -1.046539      2.046298 
1 1 1 7  31 7  o 66.02827 1.181689  43.00047       1.500843  46.21792       2.531637  41.25690       1.863652  67.88286 1.864710  64.17368 1.452038  3.709183       2.363379 
1 1 1 7  31 8  o 57.58309 1.136906  33.21720       1.304893  37.15659       1.883886  29.58407       1.809174  60.86708 1.547541  54.29911 1.665933  6.567970       2.273811 
1 1 1 7  31 9  o 53.23798 0.9592572 28.15192       1.006522  29.97373       1.583272  26.91627       1.303924  54.65898 1.448319  51.81699 1.258201  2.841984       1.918514 
1 1 1 7  31 10 f 21.86679 1.603295  4.688684       0.6827610 5.423347       1.129117  4.265220       0.8572400 23.16264 2.437366  20.57094 2.083619  2.591705       3.206590 
1 1 1 7  31 11 o 23.69660 1.507113  5.620116       0.6965688 5.906912       1.128531  5.443607       0.8853426 24.15633 2.335891  23.23687 1.905038  0.9194584      3.014226 
1 1 1 7  31 12 o 29.51402 1.321273  8.847171       0.7636318 8.608294       1.200294  9.009604       0.9897745 29.14285 2.059329  29.88519 1.655962  -0.7423401     2.642545 
1 1 1 7  31 13 f 10.66436 3.414095  0.2693678      0.9126033 -2.015696      3.566173  0.4294978      0.9440381 12.57410 5.850635  8.754611 3.520546  3.819489       6.828190 
1 1 1 7  31 14 o 34.52259 2.318066  11.89212       1.152560  13.46906       2.996423  11.61830       1.248623  35.23001 4.252657  33.81518 1.846247  1.414825       4.636132 
1 1 1 7  31 15 o 25.92052 3.325115  7.850617       1.670388  6.228822       2.253157  9.829662       2.488979  22.46012 5.126828  29.38093 4.235705  -6.920815      6.650230 
1 1 1 7  31 16 f 9.963152 3.316468  -1.220875      1.672056  -2.271272      2.820045  -0.6514093     2.076410  10.07828 4.838805  9.848027 4.536718  0.2302485      6.632936 
1 1 1 7  32 0  o 32.50210 1.819709  12.33537       0.9383392 13.91183       1.098567  8.082372       1.804397  37.19852 1.481728  27.80567 3.324131  0.000000       0.000000 
1 1 1 7  32 1  o 160.1399 2.366233  257.6096       6.030685  257.2769       6.731142  258.9633       13.57714  160.1927 2.100951  160.0871 4.240546  0.1055908      4.732465 
1 1 1 7  32 2  o 116.8906 1.380020  135.6187       3.000512  133.3946       3.614801  140.5461       5.380445  115.4119 1.566043  118.3694 2.272735  -2.957420      2.760039 
1 1 1 7  32 3  o 95.22485 1.146066  89.03019       1.999670  86.46781       2.373435  95.29879       3.712282  92.94020 1.276861  97.50951 1.903549  -4.569313      2.292133 
1 1 1 7  32 4  o 105.7158 1.191003  111.5310       2.489907  109.1761       3.268742  114.7862       3.843092  104.4047 1.565419  107.0269 1.795387  -2.622147      2.382005 
1 1 1 7  32 5  o 54.34915 1.029251  29.69285       1.114788  31.73604       1.551898  27.51449       1.602411  56.29246 1.378425  52.40584 1.528848  3.886623       2.058502 
1 1 1 7  32 6  o 30.98512 1.564767  9.756024       0.8891299 9.935563       1.068448  9.351686       1.603420  31.48131 1.696955  30.48894 2.629512  0.9923668      3.129535 
1 1 1 7  32 7  o 88.44869 1.147215  78.53846       2.020017  79.04678       2.733525  77.92693       2.998266  88.77846 1.539520  88.11893 1.701261  0.6595306      2.294430 
1 1 1 7  32 8  o 111.7059 1.596848  125.0580       3.082979  126.8357       6.199499  124.4739       3.553532  112.0374 2.766710  111.3745 1.595308  0.6628571      3.193696 
1 1 1 7  32 9  o 105.2767 1.209617  111.5032       2.544607  113.8591       3.548652  109.0097       3.650753  106.4362 1.667033  104.1172 1.753195  2.319016       2.419233 
1 1 1 7  32 10 o 82.68761 1.018139  68.50652       1.673594  69.95665       2.520214  67.36257       2.238406  83.45183 1.509981  81.92339 1.366158  1.528442       2.036279 
1 1 1 7  32 11 o 47.39120 1.028407  22.23190       0.9487321 24.04014       1.554557  21.15868       1.197626  48.87949 1.590193  45.90293 1.304520  2.976559       2.056815 
1 1 1 7  32 12 f 26.94674 1.728753  7.807621       0.8033612 6.612128       1.538093  8.256113       0.9420765 25.29869 3.039867  28.59479 1.647287  -3.296099      3.457506 
1 1 1 7  32 13 o 25.28756 4.453189  7.456301       1.088948  7.364038       5.369066  7.460259       1.112061  23.50322 8.666318  27.07190 2.053903  -3.568680      8.906379 
1 1 1 7  32 14 o 27.87801 4.006781  9.445988       2.155537  9.187688       2.997746  9.722512       3.101691  27.48927 5.646465  28.26675 5.686351  -0.7774734     8.013561 
1 1 1 7  32 15 o 11.96252 3.681012  0.6898953      1.680154  -0.6438734     2.771048  1.465283       2.112823  11.27450 5.211729  12.65055 5.199739  -1.376059      7.362024 
1 1 1 7  32 16 o 12.35723 4.004506  -0.1666858E-01 2.243840  -1.773516      2.992514  2.239628       3.391308  10.50366 5.028860  14.21079 6.233365  -3.707132      8.009012 
1 1 1 7  33 0  o 43.42145 1.435681  18.92832       1.243797  18.92832       1.243797  18.92832       1.243797  43.42145 1.435681  43.42145 1.435681  0.000000       0.000000 
1 1 1 7  33 1  o 113.0019 1.177206  127.8984       2.635851  127.7558       3.496793  128.0861       4.011253  112.9425 1.548042  113.0613 1.773929  -0.1188126     2.354413 
1 1 1 7  33 2  o 98.54506 1.062554  97.24269       2.072322  97.15539       2.739413  97.35951       3.168629  98.50399 1.390509  98.58613 1.607036  -0.8213806E-01 2.125107 
1 1 1 7  33 3  o 61.55358 0.8277860 37.41033       1.000656  35.37033       1.283258  40.57512       1.598349  59.44666 1.079336  63.66050 1.255370  -4.213833      1.655572 
1 1 1 7  33 4  o 25.76966 1.293122  6.791770       0.6497008 5.951831       1.000626  7.403966       0.8542657 24.35567 2.054194  27.18364 1.571286  -2.827969      2.586243 
1 1 1 7  33 5  o 67.15637 0.9226915 45.24086       1.232983  44.50006       1.830600  45.85596       1.668109  66.64639 1.373368  67.66634 1.232599  -1.019951      1.845383 
1 1 1 7  33 6  o 29.92364 1.128781  8.969241       0.6609135 9.045130       1.051581  8.919692       0.8497069 30.01858 1.751550  29.82869 1.424311  0.1898899      2.257563 
1 1 1 7  33 7  o 51.23669 1.818721  26.70925       1.301994  26.15754       3.424784  26.80246       1.407686  50.76535 3.373151  51.70802 1.361188  -0.9426689     3.637442 
1 1 1 7  33 8  o 21.43320 1.488060  4.484819       0.6238200 5.343316       1.020548  3.972706       0.7882191 23.00869 2.217744  19.85771 1.984667  3.150980       2.976120 
1 1 1 7  33 9  f 89.96910 1.193790  80.15334       2.031987  85.17760       3.544548  77.69390       2.479951  91.96259 1.927168  87.97560 1.409454  3.986992       2.387580 
1 1 1 7  33 10 o 18.18821 1.830302  3.353402       0.6604853 3.401228       1.002088  3.316667       0.8782497 18.28615 2.740019  18.09027 2.427408  0.1958733      3.660603 
1 1 1 7  33 11 o 36.28111 1.113553  13.04214       0.7928298 14.45127       1.273428  12.15019       1.013143  37.83155 1.683024  34.73067 1.458572  3.100880       2.227106 
1 1 1 7  33 12 o 10.16671 2.671301  0.9193471      0.7197071 0.4537316E-01  1.406794  1.229184       0.8376213 9.480170 4.085206  10.85324 3.443035  -1.373073      5.342602 
1 1 1 7  33 13 o 24.28546 1.787280  5.802784       0.8219243 6.937080       1.461735  5.278330       0.9939375 25.85275 2.827039  22.71817 2.187539  3.134579       3.574560 
1 1 1 7  33 14 o 18.15337 2.981814  4.698687       1.189557  6.185125       1.398823  0.8154819      2.260917  24.12702 2.898874  12.17972 5.211659  11.94729       5.963628 
1 1 1 7  33 15 f 20.92474 4.783598  6.921731       2.437974  8.525777       3.210537  4.736953       3.746907  24.28827 6.485164  17.56122 7.033767  6.727053       9.567196 
1 1 1 7  34 0  o 42.80446 1.313057  18.24480       1.104357  19.65812       1.734187  17.28067       1.432338  44.17213 1.971431  41.43679 1.734916  0.000000       0.000000 
1 1 1 7  34 1  o 61.79669 0.8221510 38.15616       1.002476  38.67214       1.554920  37.78913       1.311411  62.14830 1.250975  61.44508 1.067141  0.7032280      1.644302 
1 1 1 7  34 2  o 107.2304 1.268898  114.7711       2.563049  116.7855       4.466195  113.7819       3.129710  107.8836 2.069915  106.5772 1.468284  1.306389       2.537795 
1 1 1 7  34 3  o 58.84792 0.9669215 33.14091       1.055990  30.78632       1.255677  38.82887       1.951638  55.45293 1.132201  62.24291 1.567760  -6.789982      1.933843 
1 1 1 7  34 4  o 52.02731 1.048741  27.75729       1.024432  25.28237       1.744108  29.06087       1.265793  50.19097 1.737472  53.86364 1.174998  -3.672676      2.097481 
1 1 1 7  34 5  o 28.66928 1.553099  8.662595       0.7769046 7.440538       1.472884  9.133671       0.9144652 27.15804 2.711690  30.18052 1.514993  -3.022478      3.106198 
1 1 1 7  34 6  o 76.88945 0.9465554 59.27059       1.450552  59.20560       2.141776  59.32567       1.971559  76.84258 1.393613  76.93632 1.281293  -0.9374237E-01 1.893111 
1 1 1 7  34 7  o 36.82496 1.035685  13.69504       0.7501336 13.15952       1.159530  14.08047       0.9837172 36.18754 1.602112  37.46239 1.312940  -1.274849      2.071370 
1 1 1 7  34 8  f 13.59137 2.181171  1.830884       0.5786966 2.759892       0.9325778 1.249155       0.7379647 16.22728 2.985252  10.95546 3.180927  5.271821       4.362341 
1 1 1 7  34 9  f 24.96560 1.287846  6.290450       0.6324520 6.220240       0.9848813 6.339719       0.8250411 24.82947 1.983292  25.10174 1.643394  -0.2722702     2.575692 
1 1 1 7  34 10 o 62.69046 0.9810435 39.57609       1.225071  38.95407       1.807920  40.10418       1.665816  62.21709 1.452912  63.16382 1.318648  -0.9467278     1.962087 
1 1 1 7  34 11 o 52.13619 1.149963  27.31597       1.121511  27.85501       1.980365  27.06147       1.360745  52.42194 1.888870  51.85045 1.312183  0.5714874      2.299925 
1 1 1 7  34 12 o 54.44552 1.467800  0.000000       0.000000  ?              ?         29.91378       1.598303  ?        ?         54.44552 1.467800  ?              ?        
1 1 1 7  34 13 o 17.72234 3.482883  3.826519       1.019242  2.661258       3.087460  3.969043       1.079776  15.97288 6.390165  19.47180 2.772667  -3.498918      6.965765 
1 1 1 7  34 14 o 18.87969 2.536078  4.293659       0.8953186 2.866197       1.400392  5.280501       1.164371  15.42637 4.350995  22.33300 2.606839  -6.906630      5.072156 
1 1 1 7  34 15 o 22.58721 5.020605  8.486949       2.544893  9.413159       3.627454  7.589218       3.571250  24.03887 7.075871  21.13555 7.124461  2.903324       10.04121 
1 1 1 7  35 0  o 32.03186 2.096503  11.01898       1.257034  13.51740       1.701126  8.013841       1.865676  36.48309 2.351418  27.58064 3.471618  0.000000       0.000000 
1 1 1 7  35 1  o 37.29005 0.8104985 13.93279       0.6042266 14.27251       0.8502401 13.58616       0.8588359 37.75048 1.126132  36.82961 1.165959  0.9208717      1.620997 
1 1 1 7  35 2  f 9.928896 2.169274  0.9809838      0.4800896 0.7561889      0.6682400 1.220790       0.6901904 9.018975 3.081826  10.83882 3.053744  -1.819842      4.338548 
1 1 1 7  35 3  o 112.5043 1.152194  126.8344       2.538904  126.2695       3.271315  127.6902       4.026196  112.2256 1.457473  112.7830 1.784931  -0.5573654     2.304388 
1 1 1 7  35 4  o 101.1533 1.078526  102.6403       2.179981  101.7537       3.142612  103.4627       3.026579  100.7256 1.559987  101.5810 1.489737  -0.8553925     2.157053 
1 1 1 7  35 5  o 37.31807 1.015356  13.95454       0.7520966 14.11206       1.138526  13.83258       1.001796  37.49753 1.518134  37.13862 1.348725  0.3589096      2.030712 
1 1 1 7  35 6  o 12.37325 2.303599  1.685796       0.5988817 0.9951169      0.9452047 2.149035       0.7740882 10.42803 3.656379  14.31847 2.803064  -3.890436      4.607198 
1 1 1 7  35 7  o 72.92168 1.004047  53.39495       1.463863  54.00418       2.051685  52.76319       2.089257  73.34970 1.398564  72.49366 1.440993  0.8560410      2.008094 
1 1 1 7  35 8  o 44.81490 0.9371098 19.90571       0.8271410 21.59228       1.308266  18.78260       1.067594  46.36446 1.410850  43.26535 1.233775  3.099102       1.874220 
1 1 1 7  35 9  o 59.80676 1.236645  36.73323       1.410672  33.67949       2.327441  38.50650       1.773571  57.72663 2.015916  61.88689 1.432913  -4.160252      2.473289 
1 1 1 7  35 10 o 54.81253 0.9838067 30.20124       1.068911  30.61575       1.628461  29.88746       1.416868  55.11865 1.477232  54.50641 1.299726  0.6122398      1.967613 
1 1 1 7  35 11 o 33.87575 1.323384  11.65971       0.8197278 11.61606       1.498447  11.67834       0.9792482 33.72827 2.221353  34.02323 1.439088  -0.2949638     2.646768 
1 1 1 7  35 12 o 31.70185 1.358913  10.17236       0.8110200 10.44934       1.415696  10.03705       0.9894815 31.92258 2.217390  31.48112 1.571548  0.4414654      2.717826 
1 1 1 7  35 13 o 20.09363 2.042059  4.347894       0.8073112 3.944407       1.216421  4.665521       1.079266  19.12002 3.181015  21.06725 2.561478  -1.947227      4.084118 
1 1 1 7  35 14 o 10.57336 4.396904  0.7790624      1.534923  0.7790624      1.534923  ?              ?         10.57336 4.396904  ?        ?         ?              ?        
1 1 1 7  36 0  o 7.931001 3.000132  0.8768523      0.6954732 1.283733       0.9085279 0.3009715      1.080863  9.300885 4.374931  6.561116 4.106475  0.000000       0.000000 
1 1 1 7  36 1  o 61.39606 0.9328473 37.39542       1.080845  38.91022       1.886538  36.65525       1.318735  62.29190 1.514273  60.50022 1.089860  1.791683       1.865695 
1 1 1 7  36 2  o 69.02432 0.7997971 47.70045       1.103566  48.37770       1.590091  47.07111       1.532839  69.49548 1.144025  68.55318 1.117993  0.9422989      1.599594 
1 1 1 7  36 3  o 49.29960 0.7988030 24.42479       0.7844027 25.31856       1.074336  23.40435       1.147945  50.27349 1.068491  48.32571 1.187717  1.947781       1.597606 
1 1 1 7  36 4  o 37.06029 0.9780116 13.77032       0.7182485 13.89190       1.094495  13.67837       0.9518843 37.19492 1.471296  36.92566 1.288920  0.2692604      1.956023 
1 1 1 7  36 5  o 37.41498 1.142866  13.94001       0.7929054 14.39630       1.428421  13.73680       0.9532533 37.82175 1.888359  37.00820 1.287895  0.8135490      2.285733 
1 1 1 7  36 6  o 119.5824 1.319024  144.3031       3.112736  141.7839       4.786305  146.1494       4.097639  118.6080 2.017699  120.5567 1.699465  -1.948753      2.638047 
1 1 1 7  36 7  f 81.28624 0.9951180 66.37404       1.610370  66.30095       2.393876  66.43446       2.176436  81.22807 1.473552  81.34442 1.337790  -0.1163559     1.990236 
1 1 1 7  36 8  o 23.73485 1.318397  5.713880       0.6201808 5.418500       0.9276215 5.952629       0.8339704 23.16134 2.002522  24.30836 1.715399  -1.147020      2.636794 
1 1 1 7  36 9  o 33.64336 1.153736  11.42399       0.7762525 11.57066       1.096866  11.27682       1.098710  33.86197 1.619614  33.42474 1.643558  0.4372253      2.307473 
1 1 1 7  36 10 o 37.50420 1.405727  0.000000       0.000000  ?              ?         14.18168       1.054414  ?        ?         37.50420 1.405727  ?              ?        
1 1 1 7  36 11 o 50.87881 1.194448  26.08826       1.156087  26.63161       1.973960  25.80459       1.426298  51.18316 1.928330  50.57447 1.410097  0.6086845      2.388897 
1 1 1 7  36 12 f 37.47189 2.827060  19.01536       1.234860  10.87475       3.150689  20.49281       1.342248  29.99511 5.453416  44.94866 1.493090  -14.95355      5.654119 
1 1 1 7  36 13 o 25.18488 2.660061  6.778656       1.339866  6.778656       1.339866  ?              ?         25.18488 2.660061  ?        ?         ?              ?        
1 1 1 7  36 14 o 30.12473 2.866741  9.882710       1.727196  9.882710       1.727196  ?              ?         30.12473 2.866741  ?        ?         ?              ?        
1 1 1 7  37 0  o 41.75657 1.307061  16.87255       0.9824740 15.98074       1.149841  19.28463       1.891030  39.85801 1.446581  43.65513 2.177392  0.000000       0.000000 
1 1 1 7  37 1  o 61.94611 0.7778434 38.45842       0.9636068 38.76050       1.373485  38.16561       1.352255  62.18507 1.104353  61.70715 1.095703  0.4779243      1.555687 
1 1 1 7  37 2  o 8.672720 2.312089  0.5359521      0.5280970 0.7369391      0.8890311 0.4263653      0.6564659 9.527136 3.523898  7.818305 2.994190  1.708831       4.624179 
1 1 1 7  37 3  o 65.30801 0.8265038 42.61710       1.072899  41.56438       1.431929  43.96458       1.620040  64.39907 1.111762  66.21696 1.223282  -1.817894      1.653008 
1 1 1 7  37 4  o 17.27995 2.090097  3.399718       0.6403847 2.240680       1.067152  4.051975       0.8005466 14.50593 3.672884  20.05396 1.995982  -5.548029      4.180193 
1 1 1 7  37 5  o 54.57157 0.8957227 29.88622       0.9730142 29.74595       1.446170  30.00223       1.315231  54.44607 1.328075  54.69707 1.202287  -0.2509995     1.791445 
1 1 1 7  37 6  o 62.17824 0.9319978 38.81793       1.154695  38.77517       1.707553  38.85394       1.567403  62.13604 1.374044  62.22044 1.259557  -0.8439255E-01 1.863996 
1 1 1 7  37 7  o 84.66314 1.096340  71.81152       1.838509  70.00052       2.423374  74.26731       2.822002  83.44253 1.452122  85.88375 1.642920  -2.441223      2.192679 
1 1 1 7  37 8  o 11.70084 2.342434  1.438586       0.5689858 1.649287       0.8702220 1.281247       0.7519973 12.39380 3.406817  11.00789 3.215833  1.385904       4.684867 
1 1 1 7  37 9  o 47.88444 0.9683972 22.93132       0.9109024 24.00242       1.443933  22.22327       1.173985  48.77588 1.480171  46.99300 1.249107  1.782879       1.936794 
1 1 1 7  37 10 o 94.79263 1.379261  90.60332       2.393439  93.08274       4.399489  89.56100       2.852496  95.40682 2.305647  94.17845 1.514410  1.228371       2.758523 
1 1 1 7  37 11 o 53.15517 1.869859  30.88301       1.431288  27.20748       3.494249  31.62402       1.568948  50.39978 3.466532  55.91055 1.403088  -5.510769      3.739719 
1 1 1 7  37 12 o 30.87742 2.144415  9.889118       1.324280  9.889118       1.324280  ?              ?         30.87742 2.144415  ?        ?         ?              ?        
1 1 1 7  37 13 o 44.65331 2.108748  20.77924       1.883252  20.77924       1.883252  ?              ?         44.65331 2.108748  ?        ?         ?              ?        
1 1 1 7  38 0  o 7.390565 2.834410  0.7452879      0.6259080 1.126965       0.8338925 0.2528034      0.9472365 8.675559 4.179018  6.105571 3.830317  0.000000       0.000000 
1 1 1 7  38 1  o 51.69057 0.7544230 26.77571       0.7798502 27.31895       1.107292  26.24105       1.098510  52.21145 1.060392  51.16969 1.073399  1.041756       1.508846 
1 1 1 7  38 2  o 57.26905 0.7666027 32.87084       0.8780371 32.70409       1.237311  33.03999       1.246201  57.12288 1.083025  57.41521 1.085253  -0.2923317     1.533205 
1 1 1 7  38 3  f 22.82794 1.343969  5.247985       0.6135784 5.306384       0.8687304 5.189854       0.8667346 22.95538 1.892216  22.70051 1.909064  0.2548676      2.687937 
1 1 1 7  38 4  o 31.94147 1.034043  10.25438       0.6603163 9.987115       0.9376965 10.51728       0.9300078 31.52591 1.487184  32.35704 1.437103  -0.8311291     2.068086 
1 1 1 7  38 5  o 94.51358 1.155421  89.91994       2.150666  89.60873       3.342964  90.13969       2.809199  94.32341 1.772076  94.70374 1.483151  -0.3803329     2.310842 
1 1 1 7  38 6  o 48.73329 0.9593008 23.90962       0.9256510 23.58572       1.407137  24.15670       1.229006  48.42369 1.452943  49.04289 1.252991  -0.6192055     1.918602 
1 1 1 7  38 7  o 55.52752 0.9211571 30.83188       1.016384  32.55902       1.543005  29.50812       1.350853  56.87942 1.356382  54.17562 1.246735  2.703800       1.842314 
1 1 1 7  38 8  o 28.88214 1.277084  8.443089       0.7363097 9.182650       1.058450  7.749591       1.024956  30.11650 1.757259  27.64777 1.853597  2.468731       2.554169 
1 1 1 7  38 9  o 53.76257 1.216840  28.17003       1.154326  31.62805       2.301732  27.00809       1.334240  55.73759 2.064793  51.78754 1.288186  3.950050       2.433679 
1 1 1 7  38 10 o 39.64069 1.210819  15.72909       0.9176848 16.77177       1.565306  15.18303       1.132778  40.54194 1.930478  38.73944 1.462047  1.802502       2.421637 
1 1 1 7  38 11 o 27.99002 2.908084  12.61912       1.042460  3.912243       2.219360  15.08391       1.180830  17.48478 5.610300  38.49525 1.533734  -21.01047      5.816168 
1 1 1 7  38 12 o 9.194102 3.783515  0.5757576      1.119957  0.5757576      1.119957  ?              ?         9.194102 3.783515  ?        ?         ?              ?        
1 1 1 7  38 13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 7  39 0  o 10.53920 2.924756  1.634498       0.6758677 2.159185       0.8705655 0.8384645      1.072302  13.25863 3.791756  7.819780 4.454141  0.000000       0.000000 
1 1 1 7  39 1  o 99.27513 1.086220  99.22097       2.138413  97.93993       3.230448  100.2201       2.852956  98.66850 1.637021  99.88177 1.428167  -1.213272      2.172440 
1 1 1 7  39 2  o 77.47554 0.8566420 60.20937       1.327139  61.06812       1.898896  59.38935       1.855571  78.01425 1.217018  76.93682 1.205906  1.077431       1.713284 
1 1 1 7  39 3  o 85.70081 1.121347  73.82382       1.776358  73.74952       2.137231  73.98987       3.194604  85.72497 1.246563  85.67666 1.864337  0.4830933E-01  2.242693 
1 1 1 7  39 4  o 65.50087 0.9170424 42.99783       1.199375  44.54862       1.757696  41.64664       1.640687  66.59893 1.319613  64.40282 1.273770  2.196114       1.834085 
1 1 1 7  39 5  o 67.89397 0.9373543 46.39368       1.269086  45.89791       1.862007  46.82377       1.734308  67.53928 1.378462  68.24866 1.270580  -0.7093887     1.874709 
1 1 1 7  39 6  o 36.92249 1.017538  13.68014       0.7480059 14.25776       1.121147  13.21676       1.004173  37.61252 1.490391  36.23247 1.385736  1.380054       2.035075 
1 1 1 7  39 7  o 32.25142 1.101750  10.45080       0.7047241 10.90780       1.077525  10.10921       0.9315881 32.84729 1.640203  31.65555 1.471445  1.191738       2.203501 
1 1 1 7  39 8  o 37.18883 1.217057  14.45980       0.8377339 12.73228       1.448370  15.32827       1.026943  35.36935 2.047493  39.00831 1.316313  -3.638958      2.434114 
1 1 1 7  39 9  o 24.60368 1.550564  6.263276       0.7379148 5.958108       1.189525  6.454178       0.9408219 24.02966 2.475119  25.17770 1.868364  -1.148031      3.101128 
1 1 1 7  39 10 o 25.19674 3.102119  7.629262       0.9245477 6.703204       2.741235  7.748127       0.9820920 22.85553 5.942467  27.53794 1.783162  -4.682407      6.204239 
1 1 1 7  39 11 o 9.033143 4.284883  -1.544294      2.087983  -1.544294      2.087983  ?              ?         9.033143 4.284883  ?        ?         ?              ?        
1 1 1 7  39 12 o 15.28157 4.247552  2.882665       1.344203  2.882665       1.344203  ?              ?         15.28157 4.247552  ?        ?         ?              ?        
1 1 1 7  40 0  o 42.00382 1.119886  17.83975       0.9326918 18.50582       1.269610  17.05885       1.374699  42.88122 1.484273  41.12643 1.677352  0.000000       0.000000 
1 1 1 7  40 1  o 39.25612 0.8796851 15.55275       0.6749012 15.86263       0.8715670 15.08865       1.066611  39.76492 1.095899  38.74732 1.376368  1.017601       1.759370 
1 1 1 7  40 2  o 36.57355 0.8413683 13.44054       0.6143345 14.44662       0.8726760 12.45215       0.8649755 37.93621 1.150189  35.21088 1.228279  2.725334       1.682737 
1 1 1 7  40 3  o 72.90413 0.8808236 53.52480       1.278681  54.60022       1.739194  52.25962       1.886421  73.72194 1.179564  72.08631 1.308446  1.635628       1.761647 
1 1 1 7  40 4  o 31.10746 1.164883  9.747581       0.7213035 9.970694       1.078834  9.567223       0.9699813 31.41617 1.717004  30.79875 1.574709  0.6174259      2.329766 
1 1 1 7  40 5  o 55.89209 0.9267588 31.41952       1.035452  32.10876       1.493293  30.78123       1.437028  56.47893 1.321991  55.30524 1.299179  1.173691       1.853518 
1 1 1 7  40 6  o 35.18628 1.069741  12.55003       0.7411894 12.19975       1.144685  12.80291       0.9726113 34.73054 1.647952  35.64202 1.364416  -0.9114838     2.139481 
1 1 1 7  40 7  o 7.701633 2.365010  -0.2571828     0.7251005 -1.311985      1.157845  0.4234276      0.9300667 6.717727 3.188572  8.685540 3.493724  -1.967813      4.730021 
1 1 1 7  40 8  o 17.29061 2.270046  3.283402       0.7099096 2.973132       1.248176  3.431762       0.8631067 16.31873 3.876648  18.26250 2.363057  -1.943773      4.540092 
1 1 1 7  40 9  o 15.45595 4.324425  1.552343       0.8483868 5.270698       4.855616  1.435255       0.8616409 19.47715 7.923446  11.43475 3.467218  8.042397       8.648849 
1 1 1 7  40 10 o 12.50295 3.003755  1.830005       0.9015321 2.155454       1.056899  0.9606885      1.727354  13.65274 3.755196  11.35316 4.689208  2.299575       6.007509 
1 1 1 7  40 11 o 27.80165 4.598897  9.311639       2.557139  9.311639       2.557139  ?              ?         27.80165 4.598897  ?        ?         ?              ?        
1 1 1 7  41 0  o 10.36418 3.259687  1.530191       0.7138599 1.187859       0.9261997 2.031128       1.120397  8.821323 4.381451  11.90704 4.827538  0.000000       0.000000 
1 1 1 7  41 1  o 22.19065 1.261482  5.008893       0.5490474 5.141700       0.7155980 4.818818       0.8560938 22.57620 1.584851  21.80510 1.963058  0.7710953      2.522964 
1 1 1 7  41 2  o 56.87752 0.8765477 32.45439       0.9825723 32.09496       1.281360  32.96740       1.530815  56.52180 1.133510  57.23323 1.337348  -0.7114220     1.753095 
1 1 1 7  41 3  o 110.6200 1.152103  123.5292       2.547436  129.5958       3.650146  117.7687       3.556901  113.2784 1.611140  107.9616 1.647299  5.316719       2.304206 
1 1 1 7  41 4  o 55.38309 1.032333  30.94155       1.134218  30.93671       1.511264  30.94780       1.716276  55.40886 1.363739  55.35732 1.550180  0.5153656E-01  2.064665 
1 1 1 7  41 5  o 21.38528 1.451007  4.691252       0.6156150 4.180655       0.8924286 5.154801       0.8503194 20.23730 2.204910  22.53326 1.886809  -2.295959      2.902013 
1 1 1 7  41 6  o 63.14452 0.9535584 40.10284       1.195948  40.88337       1.807768  39.49536       1.594826  63.66301 1.419795  62.62601 1.273294  1.036999       1.907117 
1 1 1 7  41 7  o 7.561683 2.306533  -0.1495619     0.6807054 -1.344951      1.157647  0.4821708      0.8415663 6.637319 3.165762  8.486046 3.355344  -1.848727      4.613067 
1 1 1 7  41 8  o 34.92530 2.628124  13.62564       1.121287  12.77419       3.310581  13.73598       1.191724  33.10691 4.999833  36.74368 1.621672  -3.636765      5.256248 
1 1 1 7  41 9  o 60.16536 1.562208  37.30143       1.822204  36.29478       2.297844  39.00709       2.991076  59.34793 1.935910  60.98278 2.452394  -1.634850      3.124417 
1 1 1 7  41 10 o 31.48299 1.913845  10.55280       1.175532  10.42780       1.504753  10.74855       1.883067  31.46525 2.391135  31.50073 2.988927  -0.3548050E-01 3.827690 
1 1 1 7  42 0  o 6.349319 2.768043  0.3635240      0.6719990 0.1957067      0.9232677 0.5525851      0.9799648 5.865060 3.723016  6.833578 4.097242  0.000000       0.000000 
1 1 1 7  42 1  o 22.88983 1.189212  5.164164       0.5335079 5.986836       0.8650200 4.659110       0.6777691 24.30680 1.779379  21.47286 1.578200  2.833939       2.378425 
1 1 1 7  42 2  o 59.41566 0.8464108 35.62499       0.9997740 34.44121       1.483472  36.61009       1.353269  58.48652 1.268217  60.34480 1.121281  -1.858288      1.692822 
1 1 1 7  42 3  o 11.32223 2.296696  1.379156       0.5823904 1.929088       0.7867232 0.7124097      0.8662583 13.38274 3.012108  9.261718 3.467917  4.121020       4.593391 
1 1 1 7  42 4  o 37.08146 1.034950  13.75058       0.7640752 15.45069       1.144992  12.38569       1.025918  39.12930 1.463088  35.03363 1.464191  4.095665       2.069899 
1 1 1 7  42 5  o 43.58817 1.317032  19.08792       1.126343  20.45644       1.799869  18.20701       1.444047  44.79931 2.008813  42.37702 1.703809  2.422295       2.634065 
1 1 1 7  42 6  o 36.19025 2.739806  13.90643       1.892699  15.45327       3.253275  13.11498       2.327058  37.28113 4.363165  35.09937 3.314957  2.181763       5.479612 
1 1 1 7  42 7  o 60.88128 1.704708  42.39353       1.730513  31.02711       3.305614  46.68463       2.031069  53.96477 3.062751  67.79778 1.497887  -13.83302      3.409415 
1 1 1 7  42 8  o 18.68530 2.133008  3.312625       0.7297301 5.946507       1.305542  2.115836       0.8800384 23.65737 2.759271  13.71323 3.253508  9.944136       4.266016 
1 1 1 7  42 9  o 8.404004 2.699990  -0.4835899     0.9378433 -0.8379257     1.163080  0.1750152      1.585677  7.085831 3.314060  9.722177 4.263424  -2.636345      5.399980 
1 1 1 7  42 10 o 32.10012 2.167652  10.83562       1.391638  10.83562       1.391638  ?              ?         32.10012 2.167652  ?        ?         ?              ?        
1 1 1 7  43 0  o 21.29139 1.875350  4.823347       0.7528016 5.085828       0.9762996 4.438432       1.182270  22.09924 2.251024  20.48353 3.000108  0.000000       0.000000 
1 1 1 7  43 1  o 50.23343 0.7852519 25.36492       0.7886714 25.55850       1.131362  25.18192       1.099998  50.41704 1.122004  50.04981 1.098904  0.3672256      1.570504 
1 1 1 7  43 2  o 42.12820 0.9289522 17.96598       0.7788927 19.65233       1.089495  16.20307       1.113954  44.17871 1.233054  40.07769 1.389743  4.101021       1.857904 
1 1 1 7  43 3  o 74.28470 0.9787732 55.64619       1.450930  56.63755       2.131876  54.79074       1.980343  74.88005 1.423527  73.68934 1.343711  1.190712       1.957546 
1 1 1 7  43 4  o 40.62138 1.241051  16.47046       0.9438517 17.71043       1.683405  15.90194       1.139873  41.59929 2.023358  39.64348 1.437655  1.955811       2.482102 
1 1 1 7  43 5  o 49.34304 1.146773  24.94781       1.065717  24.16130       1.831270  25.35059       1.310489  48.60865 1.883687  50.07743 1.308463  -1.468784      2.293546 
1 1 1 7  43 6  o 37.42202 1.289081  14.37193       0.9487466 14.35898       1.480779  14.38095       1.235693  37.31987 1.983901  37.52418 1.646529  -0.2043076     2.578163 
1 1 1 7  43 7  o 13.05194 2.668118  1.859357       0.7379537 2.706205       1.181754  1.318053       0.9448110 15.17281 3.879035  10.93107 3.664494  4.241742       5.336237 
1 1 1 7  43 8  o 37.25461 2.170491  15.80589       1.517013  12.06410       2.391321  18.32591       1.962453  32.76085 3.649663  41.74837 2.350335  -8.987522      4.340981 
1 1 1 7  43 9  o 36.96245 1.654403  14.37206       1.169207  14.11033       1.451572  14.85555       1.972916  36.78866 1.972853  37.13624 2.656322  -0.3475761     3.308806 
1 1 1 7  44 0  o 55.88184 1.128156  31.56089       1.252715  31.77235       1.695313  31.30656       1.859224  56.11643 1.512965  55.64725 1.673882  0.000000       0.000000 
1 1 1 7  44 1  o 56.03457 0.8087302 31.56636       0.9051166 33.22506       1.322404  30.10446       1.241481  57.41293 1.151660  54.65620 1.135719  2.756729       1.617460 
1 1 1 7  44 2  f 40.78687 0.9079318 16.74274       0.7330450 16.37849       0.9651750 17.23926       1.126871  40.29143 1.197742  41.28231 1.364835  -0.9908791     1.815864 
1 1 1 7  44 3  o 31.14869 1.346673  10.10945       0.8039447 9.263479       1.309453  10.62125       1.018501  29.96964 2.184633  32.32775 1.575273  -2.358114      2.693345 
1 1 1 7  44 4  o 35.95190 1.276821  12.96887       0.8710316 14.13274       1.516115  12.39544       1.064188  37.00513 2.048520  34.89868 1.524683  2.106449       2.553643 
1 1 1 7  44 5  o 35.46038 1.584066  12.90348       1.110000  11.98454       1.443176  14.23448       1.736860  34.00687 2.121889  36.91388 2.352584  -2.907013      3.168132 
1 1 1 7  44 6  o 31.64281 1.346869  10.41908       0.8464512 10.31287       1.269180  10.50417       1.135990  31.42270 2.019527  31.86293 1.782620  -0.4402351     2.693738 
1 1 1 7  44 7  o 14.57262 2.795357  2.533458       0.8265717 2.573106       1.064148  2.473154       1.312403  14.86700 3.609899  14.27824 4.269040  0.5887585      5.590713 
1 1 1 7  44 8  o 51.36018 1.715591  27.26673       1.720916  20.33131       2.251295  37.01601       2.669208  43.51450 2.586834  59.20586 2.254175  -15.69136      3.431183 
1 1 1 7  45 0  o 30.65016 1.440268  9.616235       0.8483361 9.444886       1.072611  9.902465       1.386315  30.38834 1.777510  30.91198 2.266704  0.000000       0.000000 
1 1 1 7  45 1  o 38.92380 1.021022  15.35391       0.7793783 15.67759       1.234558  15.13943       1.004953  39.20243 1.574594  38.64517 1.300230  0.5572548      2.042044 
1 1 1 7  45 2  o 34.48229 1.247182  12.40572       0.8339221 11.18136       1.313300  13.23292       1.079473  32.91286 1.995116  36.05172 1.497118  -3.138863      2.494364 
1 1 1 7  45 3  o 36.16055 1.334380  13.68844       0.9110923 12.73444       1.537473  14.20476       1.131084  34.98763 2.197167  37.33348 1.514839  -2.345848      2.668760 
1 1 1 7  45 4  o 17.43808 2.440594  3.671163       0.7952514 2.779741       1.297058  4.208109       1.006660  15.03673 4.170075  19.83942 2.537020  -4.802688      4.881188 
1 1 1 7  45 5  o 6.724030 2.201069  -0.7798570     0.7283837 -1.521016      1.082341  -0.1663362     0.9847431 6.034970 2.919597  7.413091 3.294658  -1.378121      4.402138 
1 1 1 7  45 6  o 49.26997 1.899226  26.42213       1.801485  18.44233       2.507994  34.92786       2.589322  40.96074 3.061461  57.57920 2.248487  -16.61847      3.798452 
1 1 1 7  46 0  o 23.86590 2.360504  6.024902       1.106596  6.024902       1.106596  6.024902       1.106596  23.86590 2.360504  23.86590 2.360504  0.000000       0.000000 
1 1 1 7  46 1  o 18.30300 1.798612  3.446281       0.6376641 4.108721       1.073222  3.084818       0.7927715 19.51518 2.749712  17.09081 2.319291  2.424366       3.597225 
1 1 1 7  46 2  o 25.50567 1.707544  6.538589       0.8316264 8.017939       1.456059  5.822371       1.013133  27.39954 2.657087  23.61180 2.145394  3.787741       3.415088 
1 1 1 7  46 3  o 34.13747 1.414206  12.22203       0.9431524 11.41234       1.470982  12.78726       1.229027  33.01765 2.227570  35.25729 1.742941  -2.239635      2.828411 
1 1 1 7  46 4  o 9.147524 2.825494  0.1369712      0.9162863 -0.9652252E-01 1.109687  0.6372892      1.624373  7.908604 3.508337  10.38644 4.430037  -2.477840      5.650987 
1 1 1 7  46 5  o 9.327324 2.771209  0.2216489      0.9260380 -0.6927019     1.262211  1.287537       1.362797  7.534266 3.496010  11.12038 4.300735  -3.586115      5.542419 
1 1 1 7  47 0  o 34.62270 2.161771  13.34463       1.294361  14.03023       1.539383  11.69032       2.391219  36.84841 2.103129  32.39700 3.777546  0.000000       0.000000 
1 1 1 7  47 1  o 29.57866 1.384767  9.132773       0.8129982 9.295901       1.091848  8.929781       1.217970  29.95482 1.822492  29.20250 2.085387  0.7523174      2.769533 
1 1 1 7  47 2  o 8.192384 2.526376  0.8079652E-01  0.7857029 -0.3126611     1.208881  0.3685626      1.033842  7.869315 3.567097  8.515452 3.578566  -0.6461377     5.052753 
1 1 1 8  0  0  o 9.828631 4.658686  1.422253       1.032177  1.422253       1.032177  1.422253       1.032177  9.828631 4.658686  9.828631 4.658686  0.000000       0.000000 
1 1 1 8  0  1  f 161.2409 2.075799  260.3095       6.688542  262.2684       9.534519  258.4116       9.385299  161.8378 2.947886  160.6440 2.923309  0.000000       0.000000 
1 1 1 8  0  2  o 109.1315 2.069474  117.7369       4.461336  130.5372       6.950697  108.7688       5.817921  114.1038 3.050603  104.1591 2.797269  0.000000       0.000000 
1 1 1 8  0  3  o 154.9246 2.466377  242.2017       7.271705  235.0412       12.22681  246.1206       9.045285  153.0840 3.999542  156.7652 2.887165  0.000000       0.000000 
1 1 1 8  0  4  o 340.3242 4.353077  1161.238       29.60711  1157.770       41.74271  1164.749       42.00005  339.8139 6.146487  340.8346 6.165859  0.000000       0.000000 
1 1 1 8  0  5  o 432.4011 5.536666  1873.973       47.81963  1914.718       69.03110  1836.381       66.30556  436.9084 7.905731  427.8937 7.753586  0.000000       0.000000 
1 1 1 8  0  6  o 368.4488 4.714959  1360.624       34.71841  1356.435       48.92878  1364.872       49.27151  367.8787 6.654987  369.0189 6.680905  0.000000       0.000000 
1 1 1 8  0  7  o 402.5256 5.149776  1623.968       41.42657  1616.021       58.29235  1632.077       58.88417  401.5322 7.264048  403.5191 7.301669  0.000000       0.000000 
1 1 1 8  0  8  o 155.5173 2.555561  239.8304       7.370776  235.6724       8.865413  249.1394       13.26485  153.4117 2.891712  157.6229 4.214448  0.000000       0.000000 
1 1 1 8  0  9  o 143.3097 2.814319  205.6952       8.059448  205.6952       8.059448  205.6952       8.059448  143.3097 2.814319  143.3097 2.814319  0.000000       0.000000 
1 1 1 8  0  10 o 35.98352 3.766933  14.46790       1.668576  14.76251       1.814722  12.85669       4.243925  38.18928 2.395372  33.77776 7.142921  0.000000       0.000000 
1 1 1 8  0  11 o 192.6407 2.571677  372.0683       9.900032  375.9799       14.04701  368.2077       13.95496  193.6488 3.629776  191.6327 3.644011  0.000000       0.000000 
1 1 1 8  0  12 o 36.95327 2.350737  13.01065       1.591657  11.50739       1.885151  16.74276       2.970335  33.54324 2.849560  40.36330 3.739499  0.000000       0.000000 
1 1 1 8  0  13 o 35.91379 4.786967  12.76543       1.996646  12.30402       2.125152  16.23819       5.830216  34.62922 3.116071  37.19837 9.052642  0.000000       0.000000 
1 1 1 8  0  14 o 92.24010 2.117579  85.58600       3.539788  85.65555       4.206608  85.41732       6.551715  92.40765 2.279191  92.07254 3.569573  0.000000       0.000000 
1 1 1 8  0  15 o 45.45503 2.858920  22.55750       2.231094  24.26169       2.655732  18.46952       4.113191  48.97232 2.729244  41.93775 5.024432  0.000000       0.000000 
1 1 1 8  0  16 o 59.16256 2.311641  33.81091       2.511112  31.29992       2.975392  40.02680       4.681368  55.64043 2.687142  62.68469 3.762180  0.000000       0.000000 
1 1 1 8  0  17 o 38.69699 3.417897  13.83690       2.224492  12.04501       2.507273  20.46363       4.821643  33.86622 3.783489  43.52777 5.693267  0.000000       0.000000 
1 1 1 8  0  18 o 26.83404 5.070441  13.59444       2.377063  15.57451       2.565722  1.596322       6.315754  38.79617 3.354623  14.87192 9.569952  0.000000       0.000000 
1 1 1 8  0  19 o 10.24411 5.097885  -3.672630      3.760187  -6.567697      6.148588  -1.943012      4.752490  10.02126 7.198427  10.46696 7.220552  0.000000       0.000000 
1 1 1 8  0  20 o 44.23810 4.705406  24.81981       3.186856  30.72969       4.073484  15.49575       5.116575  54.07942 3.804149  34.39677 8.607661  0.000000       0.000000 
1 1 1 8  0  21 o 9.361534 6.307713  0.9912475E-01  3.279866  0.9912475E-01  3.279866  0.9912475E-01  3.279866  9.361534 6.307713  9.361534 6.307713  0.000000       0.000000 
1 1 1 8  1  0  o 49.35545 1.048901  24.03818       0.9536042 23.44133       1.139475  25.43328       1.742107  48.37188 1.179384  50.33903 1.734885  0.000000       0.000000 
1 1 1 8  1  1  o 220.2606 2.148434  486.8798       9.417990  501.0206       12.81326  470.2629       13.88989  223.7584 2.863191  216.7627 3.203938  6.995712       4.296869 
1 1 1 8  1  2  f 255.0238 2.495482  651.3467       12.60528  650.1753       19.19772  652.2344       16.71263  254.7994 3.767221  255.2482 3.273801  -0.4487305     4.990965 
1 1 1 8  1  3  o 251.2144 2.455059  632.3674       12.21886  634.9930       16.22447  628.9269       18.57279  251.8413 3.221169  250.5874 3.705850  1.253876       4.910117 
1 1 1 8  1  4  o 181.4351 1.788118  329.5011       6.423892  330.3130       8.511050  328.4263       9.792687  181.7020 2.342035  181.1681 2.702652  0.5339355      3.576235 
1 1 1 8  1  5  o 120.5809 1.420044  146.0487       3.213750  143.6560       5.594075  147.2274       3.926340  119.8350 2.334074  121.3268 1.618084  -1.491783      2.840087 
1 1 1 8  1  6  o 176.0890 1.743475  311.0583       6.115079  299.0065       8.960117  321.5660       8.366429  172.8840 2.591367  179.2940 2.333160  -6.410004      3.486950 
1 1 1 8  1  7  o 159.3123 2.080143  253.8842       6.627126  255.9168       9.455738  251.9219       9.290782  159.9386 2.956053  158.6860 2.927411  1.252563       4.160286 
1 1 1 8  1  8  o 229.4895 2.280838  527.2158       10.36528  525.8540       15.79729  528.2453       13.73545  229.2171 3.445924  229.7619 2.989062  -0.5448914     4.561676 
1 1 1 8  1  9  o 202.8661 2.035584  412.8087       8.205010  420.4299       11.04854  403.4372       12.25179  204.9689 2.695176  200.7633 3.051302  4.205582       4.071169 
1 1 1 8  1  10 o 86.70074 1.198301  75.16567       2.053992  74.94009       2.705380  75.47266       3.155967  86.55035 1.562894  86.85114 1.816883  -0.3007889     2.396602 
1 1 1 8  1  11 o 95.46564 1.126692  91.15337       2.150690  92.96831       3.083142  89.43320       3.001569  96.39062 1.599296  94.54066 1.587448  1.849953       2.253384 
1 1 1 8  1  12 o 66.80796 1.369807  44.81931       1.745515  44.23929       2.942055  45.13438       2.168388  66.46136 2.213357  67.15456 1.614475  -0.6932068     2.739613 
1 1 1 8  1  13 o 15.95553 3.191686  2.539555       1.195375  4.184682       1.633964  0.6451870      1.753376  20.00706 4.215533  11.90400 4.793404  8.103063       6.383372 
1 1 1 8  1  14 o 71.92247 1.349655  51.81461       1.941297  51.13878       2.729035  52.50691       2.762082  71.44768 1.909814  72.39725 1.907588  -0.9495773     2.699311 
1 1 1 8  1  15 o 43.32121 1.749257  18.82172       1.514466  19.87541       2.176522  17.83273       2.108649  44.49735 2.445675  42.14508 2.501654  2.352268       3.498514 
1 1 1 8  1  16 o 22.84211 4.142453  5.868382       1.841570  6.489230       2.214341  4.475763       3.316407  24.79473 4.637219  20.88948 6.865556  3.905258       8.284905 
1 1 1 8  1  17 o 55.28958 1.588508  30.82562       1.755340  32.02728       2.540192  29.72737       2.428430  56.31742 2.255245  54.26173 2.237700  2.055695       3.177016 
1 1 1 8  1  18 o 34.30171 2.276664  12.06857       1.556451  13.21792       2.203192  10.92346       2.199123  35.97323 3.062265  32.63019 3.369768  3.343044       4.553329 
1 1 1 8  1  19 o 80.71983 1.745108  66.69630       2.723439  66.88022       3.442899  66.38881       4.451689  81.10195 2.122575  80.33772 2.770610  0.7642365      3.490215 
1 1 1 8  1  20 o 14.57605 3.874707  1.022309       1.782369  -1.765802      2.404016  4.425787       2.656096  10.08917 4.728464  19.06292 6.139629  -8.973753      7.749414 
1 1 1 8  1  21 o 14.27201 3.936549  2.493972       1.624331  2.282643       2.270332  2.715591       2.324944  13.90820 5.507346  14.63581 5.626261  -0.7276106     7.873098 
1 1 1 8  2  0  o 338.2123 4.978086  1157.405       29.57738  1168.379       34.52005  1127.101       57.36276  341.5269 5.056264  334.8978 8.576686  0.000000       0.000000 
1 1 1 8  2  1  o 134.2171 1.976342  184.4754       4.775453  190.3009       5.684235  170.4992       8.804351  137.9239 2.060642  130.5102 3.373050  7.413681       3.952684 
1 1 1 8  2  2  f 277.7426 2.714725  771.1631       14.88991  781.7144       23.02552  763.5793       19.52084  279.3393 4.121425  276.1460 3.534515  3.193298       5.429451 
1 1 1 8  2  3  o 261.2380 2.923175  670.9875       14.03551  652.2368       16.70122  716.0696       25.89650  255.2351 3.271733  267.2409 4.845160  -12.00577      5.846350 
1 1 1 8  2  4  o 167.9073 1.662261  281.9797       5.519233  281.5254       7.276761  282.5950       8.468932  167.7540 2.168879  168.0607 2.519605  -0.3067322     3.324522 
1 1 1 8  2  5  o 185.6104 1.696615  344.5184       6.296477  339.6339       8.781730  349.6862       9.032700  184.2574 2.383006  186.9633 2.415634  -2.705948      3.393230 
1 1 1 8  2  6  o 417.6010 4.070600  1749.979       33.73122  1725.093       50.80087  1769.602       45.11075  414.8887 6.122229  420.3132 5.366325  -5.424469      8.141200 
1 1 1 8  2  7  o 233.0408 2.453848  543.1429       11.43257  534.2490       15.90513  552.6504       16.44456  231.0691 3.441638  235.0125 3.498657  -3.943390      4.907695 
1 1 1 8  2  8  o 84.70486 1.074383  71.97012       1.812888  74.56723       2.483812  69.00920       2.652074  86.34574 1.438294  83.06398 1.596404  3.281761       2.148767 
1 1 1 8  2  9  o 108.5785 1.378110  117.9408       2.992614  118.2198       4.223100  117.6594       4.241348  108.7077 1.942411  108.4494 1.955450  0.2582626      2.756220 
1 1 1 8  2  10 f 104.7243 1.154578  109.6581       2.417101  107.7934       3.356823  111.6660       3.483278  103.8007 1.616956  105.6479 1.648531  -1.847244      2.309156 
1 1 1 8  2  11 o 87.94185 1.117716  77.35345       1.965223  78.52721       2.823417  76.25039       2.737082  88.58827 1.593562  87.29543 1.567712  1.292847       2.235433 
1 1 1 8  2  12 o 78.90150 1.127417  62.15660       1.776483  64.99101       2.600045  59.67485       2.432925  80.58382 1.613255  77.21918 1.575337  3.364639       2.254834 
1 1 1 8  2  13 o 80.24240 1.301986  64.19804       2.071688  62.43082       2.739244  66.55972       3.166625  78.96414 1.734486  81.52067 1.942222  -2.556526      2.603972 
1 1 1 8  2  14 o 57.60085 1.496266  33.16052       1.720348  30.40799       2.370742  36.22212       2.500304  55.08076 2.152060  60.12094 2.079396  -5.040184      2.992532 
1 1 1 8  2  15 o 16.15829 3.669753  2.572829       1.339428  2.883677       1.997978  2.319088       1.805141  16.90109 5.311497  15.41549 5.065209  1.485598       7.339505 
1 1 1 8  2  16 o 44.94578 1.655603  19.12519       1.438552  25.42843       2.448744  15.80347       1.777638  50.25360 2.436387  39.63795 2.242343  10.61564       3.311205 
1 1 1 8  2  17 o 22.07380 3.565378  5.228092       1.551314  6.770226       2.298579  3.938066       2.102314  25.11329 4.749371  19.03431 5.318943  6.078981       7.130755 
1 1 1 8  2  18 o 29.37230 2.848617  8.897221       1.667421  10.00854       2.454079  7.944230       2.272549  31.08759 3.947040  27.65701 4.108449  3.430576       5.697235 
1 1 1 8  2  19 o 38.37274 2.454457  15.39244       1.879801  16.66841       2.682970  14.16208       2.634570  39.98987 3.354563  36.75562 3.583901  3.234249       4.908914 
1 1 1 8  2  20 o 32.43660 4.494649  13.91722       2.837827  19.52937       3.836774  7.138730       4.216655  41.98639 4.569069  22.88681 7.741518  19.09957       8.989299 
1 1 1 8  2  21 o 11.98423 3.831128  0.3871869      1.900105  0.3202042      2.371534  0.5072770      3.175423  11.34546 5.075499  12.62299 5.740165  -1.277526      7.662257 
1 1 1 8  3  0  o 44.15150 1.221122  19.00527       1.035994  21.72135       1.757405  17.55870       1.282540  46.48672 1.897066  41.81627 1.538081  0.000000       0.000000 
1 1 1 8  3  1  o 281.3639 4.007073  801.6998       18.28484  807.2180       20.57817  780.9996       39.85622  283.9390 3.623696  278.7888 7.148103  5.150177       8.014147 
1 1 1 8  3  2  o 342.3915 3.809250  1164.392       24.24048  1144.918       29.18217  1207.738       43.53698  338.0164 4.316679  346.7665 6.277564  -8.750061      7.618499 
1 1 1 8  3  3  o 120.7882 1.206937  146.1794       2.894136  147.9501       3.877555  143.9524       4.348695  121.6178 1.594156  119.9586 1.812581  1.659203       2.413873 
1 1 1 8  3  4  o 200.9196 1.828205  403.3874       7.339305  415.1320       10.66747  392.8311       10.11337  203.6915 2.618537  198.1476 2.551979  5.543915       3.656409 
1 1 1 8  3  5  o 307.4532 2.781208  945.9346       17.09798  933.6968       23.87603  958.8165       24.49629  305.4146 3.908790  309.4919 3.957502  -4.077271      5.562415 
1 1 1 8  3  6  o 180.3800 1.660705  325.1179       5.985848  333.5125       8.687946  317.5320       8.258879  182.5934 2.379042  178.1666 2.317740  4.426758       3.321410 
1 1 1 8  3  7  o 377.2487 3.689312  1425.593       27.56167  1421.723       41.99968  1428.520       36.52699  376.7623 5.573763  377.7350 4.835002  -0.9727478     7.378623 
1 1 1 8  3  8  o 214.3531 1.972533  459.7112       8.455886  456.8759       11.88217  462.6204       12.03617  213.6839 2.780315  215.0222 2.798820  -1.338318      3.945066 
1 1 1 8  3  9  o 100.2452 1.234108  100.4867       2.430748  100.3247       3.154350  100.7237       3.814035  100.1488 1.574832  100.3416 1.900526  -0.1928253     2.468217 
1 1 1 8  3  10 o 170.6121 1.758317  291.2485       5.931034  292.3531       9.111124  290.4363       7.813176  170.8791 2.665956  170.3450 2.293339  0.5341034      3.516635 
1 1 1 8  3  11 o 25.84276 2.030601  6.703688       1.041100  7.830677       1.495068  5.642722       1.450614  27.95857 2.673720  23.72694 3.056892  4.231636       4.061203 
1 1 1 8  3  12 o 92.87372 1.160121  86.24149       2.153695  83.68791       2.985661  89.01167       3.109692  91.44228 1.632539  94.30515 1.648739  -2.862877      2.320242 
1 1 1 8  3  13 o 37.79121 1.732574  14.34215       1.307106  15.17480       1.835306  13.48508       1.862037  38.90969 2.358418  36.67272 2.538723  2.236965       3.465147 
1 1 1 8  3  14 o 79.33155 1.354331  63.03587       2.148318  63.66607       3.077560  62.43692       3.000274  79.71706 1.930303  78.94604 1.900205  0.7710114      2.708662 
1 1 1 8  3  15 o 73.53551 1.573741  54.96482       2.214425  51.68659       3.656918  56.86289       2.782599  71.74526 2.548543  75.32576 1.847044  -3.580498      3.147482 
1 1 1 8  3  16 o 75.96355 1.560775  57.75978       2.319238  56.72589       2.971815  59.37038       3.709197  75.14158 1.977478  76.78551 2.415297  -1.643936      3.121550 
1 1 1 8  3  17 o 66.23103 1.652234  44.55709       2.162971  42.65779       3.280605  46.01761       2.876819  64.91796 2.526731  67.54411 2.129585  -2.626152      3.304467 
1 1 1 8  3  18 o 44.60220 1.839563  20.20186       1.640870  20.15261       2.331797  20.25017       2.309448  44.54420 2.617396  44.66020 2.585577  -0.1160049     3.679126 
1 1 1 8  3  19 o 66.95477 1.854701  44.27487       2.377649  40.40162       2.913129  52.00362       4.115060  62.92318 2.314830  70.98636 2.898486  -8.063179      3.709402 
1 1 1 8  3  20 o 21.10011 4.541810  5.482299       2.092154  6.884722       3.184546  4.417357       2.775050  23.24568 6.562821  18.95455 6.280249  4.291126       9.083620 
1 1 1 8  3  21 o 14.23836 3.919485  2.442091       1.768498  0.2534492      2.823154  3.855615       2.268815  11.87695 5.403976  16.59978 5.678599  -4.722834      7.838970 
1 1 1 8  4  0  f 229.1217 3.618520  519.7065       15.34908  508.9174       18.41885  544.2275       27.76768  225.3886 4.089026  232.8548 5.971147  0.000000       0.000000 
1 1 1 8  4  1  o 36.98920 0.8044948 13.94805       0.5794819 15.07424       0.7576544 12.36068       0.8995036 38.82364 0.9757643 35.15477 1.279348  3.668873       1.608990 
1 1 1 8  4  2  o 263.4109 2.384378  694.7309       12.56095  691.5807       17.67321  697.9467       17.85594  262.8085 3.362375  264.0133 3.381637  -1.204803      4.768756 
1 1 1 8  4  3  o 153.2580 1.409081  234.8809       4.317720  231.3540       6.016359  238.6265       6.200144  152.0726 1.978121  154.4434 2.007255  -2.370758      2.818162 
1 1 1 8  4  4  o 131.8099 1.733132  166.7942       4.412488  200.7318       7.501993  148.8434       5.456049  141.6418 2.648227  121.9781 2.236488  19.66376       3.466264 
1 1 1 8  4  5  o 164.0684 1.977579  260.4081       6.098967  244.7048       7.350424  295.1125       10.92721  156.4032 2.349831  171.7337 3.181442  -15.33044      3.955159 
1 1 1 8  4  6  o 297.5151 2.916571  885.6951       17.17141  888.1899       26.27787  883.8358       22.68454  297.8599 4.411112  297.1703 3.816758  0.6895752      5.833143 
1 1 1 8  4  7  o 510.6532 4.609354  2613.035       47.07228  2594.424       66.09640  2632.189       67.05446  508.8122 6.495166  512.4941 6.541973  -3.681915      9.218709 
1 1 1 8  4  8  o 164.3607 1.911589  268.8768       5.887177  266.2792       7.149858  274.3460       10.37453  163.1504 2.191187  165.5711 3.132953  -2.420746      3.823179 
1 1 1 8  4  9  o 156.8762 1.502271  246.0635       4.711067  241.3186       6.538783  251.1850       6.793419  155.3054 2.105137  158.4470 2.143752  -3.141586      3.004542 
1 1 1 8  4  10 o 282.1868 2.785948  799.2961       15.58450  792.0057       23.60501  804.9295       20.74966  280.9927 4.200289  283.3808 3.661091  -2.388062      5.571895 
1 1 1 8  4  11 o 206.1465 2.077376  427.1494       8.514693  413.1627       12.62953  438.8044       11.52880  203.0166 3.110468  209.2765 2.754441  -6.259949      4.154751 
1 1 1 8  4  12 o 50.11657 1.354041  25.17816       1.355417  26.36395       1.903134  23.95755       1.930867  51.31740 1.854277  48.91575 1.973666  2.401649       2.708081 
1 1 1 8  4  13 o 35.58036 2.576303  13.65956       1.496906  14.44975       1.713700  11.11577       3.074769  37.97168 2.256550  33.18904 4.632205  4.782639       5.152606 
1 1 1 8  4  14 o 107.5085 1.578386  115.5054       3.333964  117.8340       5.253420  113.9350       4.314033  108.3884 2.423424  106.6286 2.022925  1.759796       3.156772 
1 1 1 8  4  15 o 84.06317 1.532042  70.27987       2.471220  72.98100       4.160803  68.80774       3.071678  85.26685 2.439872  82.85950 1.853546  2.407349       3.064083 
1 1 1 8  4  16 o 63.97513 1.468732  41.17666       1.876684  41.85746       2.600073  40.43625       2.711497  64.53757 2.014387  63.41269 2.137977  1.124874       2.937465 
1 1 1 8  4  17 o 114.0600 1.515870  131.1466       3.429662  131.7956       5.198171  130.6463       4.564017  114.2482 2.274945  113.8718 2.004015  0.3764038      3.031741 
1 1 1 8  4  18 o 45.41770 1.790398  20.22204       1.593935  15.67646       2.064262  26.93421       2.508427  39.28480 2.627305  51.55060 2.432976  -12.26580      3.580796 
1 1 1 8  4  19 o 43.58087 3.178156  22.11846       2.206432  23.57598       2.524522  17.40330       4.540677  47.91434 2.634411  39.24739 5.784686  8.666946       6.356313 
1 1 1 8  4  20 o 39.79713 2.525915  16.90387       1.994618  16.65962       2.654171  17.22080       3.023389  39.62388 3.349206  39.97038 3.782037  -0.3464928     5.051830 
1 1 1 8  4  21 o 13.34908 4.049621  1.661885       1.822094  2.807856       3.225094  1.124596       2.208308  14.74867 6.264883  11.94948 5.133124  2.799186       8.099242 
1 1 1 8  5  0  o 102.8030 1.913851  105.7579       3.923680  109.4282       5.731397  102.5205       5.382835  104.4784 2.747068  101.1277 2.665505  0.000000       0.000000 
1 1 1 8  5  1  o 92.11607 1.431629  84.87327       2.637520  84.87327       2.637520  ?              ?         92.11607 1.431629  ?        ?         ?              ?        
1 1 1 8  5  2  o 248.4328 2.316162  620.2239       11.20322  628.1408       14.34147  607.8286       17.94496  250.5103 2.862451  246.3554 3.642087  4.154892       4.632324 
1 1 1 8  5  3  o 246.1942 2.229521  606.3555       10.97309  596.2206       15.24928  617.2385       15.80208  244.0640 3.124032  248.3244 3.181741  -4.260345      4.459042 
1 1 1 8  5  4  o 200.8158 1.979945  401.7700       7.828992  393.9537       10.16680  413.1577       12.27158  198.4357 2.561736  203.1959 3.019642  -4.760284      3.959891 
1 1 1 8  5  5  o 98.71136 1.318391  97.03999       2.595238  92.23106       3.510809  102.8336       3.853526  96.02711 1.828030  101.3956 1.900243  -5.368507      2.636781 
1 1 1 8  5  6  o 113.9530 2.222392  129.8887       5.064966  129.8887       5.064966  ?              ?         113.9530 2.222392  ?        ?         ?              ?        
1 1 1 8  5  7  o 291.8607 2.652573  851.8190       15.47514  834.6290       21.45912  870.4452       22.33761  288.7970 3.715260  294.9243 3.787006  -6.127350      5.305146 
1 1 1 8  5  8  f 487.4196 4.763664  2385.657       46.00170  2372.644       69.91310  2395.592       61.08864  486.1281 7.190812  488.7111 6.249976  -2.583008      9.527328 
1 1 1 8  5  9  o 248.8448 2.279731  619.6092       11.34057  608.2216       15.74688  631.8795       16.34585  246.4737 3.194435  251.2159 3.253347  -4.742203      4.559461 
1 1 1 8  5  10 o 254.6482 2.337227  649.6542       11.90252  654.6292       16.95897  644.8245       16.70920  255.6071 3.317391  253.6893 3.293242  1.917786       4.674454 
1 1 1 8  5  11 o 28.49013 2.546012  8.998507       1.229554  6.602764       2.202075  10.08377       1.482108  25.24713 4.524955  31.73312 2.335270  -6.485991      5.092024 
1 1 1 8  5  12 o 103.8963 1.199555  107.9322       2.490374  110.6370       3.614376  105.4876       3.436215  105.1329 1.718956  102.6597 1.673595  2.473152       2.399110 
1 1 1 8  5  13 o 140.9260 1.536103  199.4298       4.302945  203.0058       5.802713  195.0612       6.413610  142.3500 2.038185  139.5021 2.298750  2.847900       3.072206 
1 1 1 8  5  14 o 95.40449 1.384904  91.02322       2.631382  93.14898       3.924657  89.28722       3.546659  96.40649 2.035474  94.40249 1.878478  2.003998       2.769807 
1 1 1 8  5  15 o 43.68431 1.729946  19.16113       1.507641  19.21049       2.061961  19.10443       2.209980  43.75089 2.356479  43.61773 2.533350  0.1331596      3.459892 
1 1 1 8  5  16 o 52.59904 1.652276  27.77067       1.735515  29.80526       2.531955  25.96761       2.383541  54.41233 2.326637  50.78575 2.346663  3.626579       3.304553 
1 1 1 8  5  17 o 12.21986 3.576643  0.4212125      1.450960  1.221114       2.073713  -0.3459963     2.030893  13.44356 5.282351  10.99615 4.823513  2.447408       7.153286 
1 1 1 8  5  18 o 36.93373 3.218441  14.54709       2.042002  13.73742       4.033780  14.82607       2.367809  35.78274 5.636489  38.08472 3.108608  -2.301979      6.436882 
1 1 1 8  5  19 o 37.40565 2.413238  14.72486       1.788472  15.44614       2.412609  13.84497       2.664700  38.56058 3.128336  36.25072 3.675375  2.309860       4.826476 
1 1 1 8  5  20 o 30.29821 3.413661  10.65617       1.932067  11.37202       2.484697  9.561387       3.072745  32.40665 3.833622  28.18977 5.649396  4.216885       6.827322 
1 1 1 8  5  21 o 15.82969 4.298553  3.545529       1.888183  4.308473       2.960673  3.022473       2.451423  16.75668 6.375716  14.90270 5.767190  1.853982       8.597106 
1 1 1 8  6  0  o 99.29890 1.864977  98.67766       3.693280  102.1323       5.391151  95.62258       5.069820  100.9336 2.674801  97.66420 2.599614  0.000000       0.000000 
1 1 1 8  6  1  o 111.0537 1.266904  123.1475       2.648245  122.7048       3.234901  124.0469       4.611292  110.7586 1.460338  111.3489 2.070650  -0.5902786     2.533808 
1 1 1 8  6  2  o 106.4913 1.034628  113.4342       2.124023  113.4463       2.669482  113.4132       3.506538  106.5023 1.253251  106.4803 1.646567  0.2200317E-01  2.069256 
1 1 1 8  6  3  o 135.1794 1.246764  182.7741       3.370620  183.7789       4.790926  181.7892       4.742990  135.5471 1.767254  134.8115 1.759119  0.7356110      2.493529 
1 1 1 8  6  4  o 182.8215 1.668403  334.3161       6.099740  331.2805       8.550699  337.4615       8.704014  181.9769 2.349391  183.6661 2.369521  -1.689224      3.336805 
1 1 1 8  6  5  o 257.3677 2.333003  661.9640       11.99674  644.8848       16.52539  680.9943       17.44374  253.8647 3.254764  260.8707 3.343369  -7.006027      4.666006 
1 1 1 8  6  6  o 368.5145 3.846061  1359.063       28.32838  1330.238       39.22234  1390.495       40.95882  364.4394 5.381188  372.5896 5.496506  -8.150238      7.692123 
1 1 1 8  6  7  o 249.5356 2.453331  624.4446       12.16359  635.7025       16.37573  610.5887       18.16725  252.0600 3.248379  247.0113 3.677413  5.048721       4.906662 
1 1 1 8  6  8  o 217.7095 2.004477  473.9726       8.723932  465.0656       12.11876  483.5532       12.56854  215.5889 2.810617  219.8300 2.858695  -4.241074      4.008953 
1 1 1 8  6  9  o 102.8793 1.128606  105.8284       2.321699  103.2435       3.245389  108.5379       3.322734  101.5931 1.597249  104.1654 1.594931  -2.572365      2.257213 
1 1 1 8  6  10 o 252.6432 2.503600  641.0837       12.56405  627.6246       18.79515  651.9565       16.89316  250.2050 3.755949  255.0813 3.311328  -4.876282      5.007200 
1 1 1 8  6  11 o 117.0899 1.242982  136.9761       2.908024  132.0285       4.006762  142.4832       4.227223  114.8601 1.744192  119.3196 1.771386  -4.459549      2.485964 
1 1 1 8  6  12 o 176.6223 1.687429  312.5074       5.959978  309.1678       8.347336  315.9804       8.512453  175.6614 2.375974  177.5831 2.396751  -1.921783      3.374858 
1 1 1 8  6  13 o 10.95783 3.250244  0.1424514      1.213537  0.5519290      1.682964  -0.3010485     1.751486  11.53338 4.674647  10.38227 4.517081  1.151111       6.500488 
1 1 1 8  6  14 o 21.72383 3.277866  5.017099       1.377171  5.560406       1.861030  4.359442       2.047531  23.11467 4.178870  20.33299 5.051203  2.781681       6.555731 
1 1 1 8  6  15 o 123.6548 1.389998  153.2169       3.435208  155.6034       4.966531  151.0281       4.756508  124.5728 1.993425  122.7368 1.937687  1.835991       2.779995 
1 1 1 8  6  16 o 58.57156 1.567856  34.56547       1.825018  34.99629       2.455746  34.03403       2.727527  59.00076 2.081114  58.14235 2.345560  0.8584099      3.135711 
1 1 1 8  6  17 o 48.94147 1.874206  24.27878       1.821025  24.04798       2.738962  24.46164       2.437888  48.69447 2.812395  49.18849 2.478109  -0.4940224     3.748412 
1 1 1 8  6  18 o 50.94736 2.285982  25.95021       2.177554  24.84203       2.622730  28.40915       3.906819  49.43721 2.652587  52.45752 3.723793  -3.020313      4.571964 
1 1 1 8  6  19 o 45.35241 2.154523  21.35872       1.937926  21.46813       2.585607  21.21848       2.927388  45.59547 2.835377  45.10935 3.244768  0.4861183      4.309047 
1 1 1 8  6  20 o 21.47995 3.731431  5.934279       1.906103  9.053384       2.486836  1.492149       2.967753  28.54840 4.355474  14.41150 6.060047  14.13690       7.462862 
1 1 1 8  6  21 o 18.32207 4.741286  5.256534       2.236399  4.883358       2.871891  5.831481       3.564712  17.93452 6.364851  18.70961 7.029071  -0.7750912     9.482572 
1 1 1 8  7  0  o 72.84460 1.447994  52.74798       2.094196  57.44765       3.172342  49.11805       2.788019  75.69783 2.098966  69.99138 1.995268  0.000000       0.000000 
1 1 1 8  7  1  o 205.1947 2.008942  421.8440       8.174447  424.7903       10.89464  418.0485       12.36536  206.0273 2.643979  204.3622 3.025354  1.665131       4.017884 
1 1 1 8  7  2  o 129.9284 1.393970  168.8634       3.622106  167.8577       5.089181  169.8959       5.156343  129.5365 1.964382  130.3202 1.978335  -0.7837524     2.787939 
1 1 1 8  7  3  o 75.41538 1.057450  57.39634       1.568741  60.05874       2.069053  53.79637       2.405933  77.49229 1.335006  73.33847 1.640294  4.153824       2.114901 
1 1 1 8  7  4  o 282.7172 2.557588  799.8902       14.46032  805.6757       20.60735  794.2782       20.29616  283.7232 3.631593  281.7112 3.602300  2.012054       5.115177 
1 1 1 8  7  5  o 166.6765 1.533729  277.8783       5.112559  276.8020       7.195482  278.9756       7.265527  166.3507 2.162745  167.0023 2.175277  -0.6516113     3.067458 
1 1 1 8  7  6  o 404.7238 3.955701  1634.174       31.52000  1604.771       40.93525  1676.996       49.40066  400.3239 5.112767  409.1237 6.037375  -8.799805      7.911402 
1 1 1 8  7  7  o 98.59186 1.064741  97.21091       2.099413  97.82214       2.985181  96.61275       2.953115  98.89845 1.509215  98.28526 1.502318  0.6131897      2.129481 
1 1 1 8  7  8  o 458.7702 4.148629  2110.269       38.06500  2104.748       53.69556  2115.846       53.96957  458.1685 5.859805  459.3719 5.874279  -1.203369      8.297257 
1 1 1 8  7  9  o 264.1539 2.413359  698.3583       12.74336  712.1801       18.38131  685.5674       17.68265  266.6649 3.446517  261.6428 3.379159  5.022156       4.826717 
1 1 1 8  7  10 o 171.1880 2.006283  287.6946       6.304927  308.0427       11.66713  279.3012       7.493309  175.3311 3.327172  167.0449 2.242902  8.286118       4.012566 
1 1 1 8  7  11 o 68.08737 1.094270  46.35468       1.489530  48.15876       2.136194  44.64749       2.078036  69.37606 1.539576  66.79868 1.555447  2.577377       2.188540 
1 1 1 8  7  12 o 70.08733 1.130281  49.15133       1.584020  49.93584       2.269369  48.40596       2.212017  70.63219 1.606470  69.54245 1.590408  1.089745       2.260562 
1 1 1 8  7  13 o 72.24965 1.251064  52.14362       1.802156  50.65379       2.439816  53.93242       2.673444  71.12024 1.715276  73.37907 1.821667  -2.258827      2.502127 
1 1 1 8  7  14 o 35.95775 2.532034  12.72468       1.717528  13.93774       3.032860  12.15199       2.083887  37.14891 4.082031  34.76659 2.996968  2.382320       5.064068 
1 1 1 8  7  15 o 73.26416 1.408829  53.96031       2.054609  55.29000       2.793966  52.39448       3.031909  74.26088 1.881183  72.26743 2.097700  1.993446       2.817658 
1 1 1 8  7  16 o 78.31033 1.458093  61.64336       2.276586  61.69584       3.100815  61.58199       3.353126  78.36232 1.978511  78.25835 2.142344  0.1039658      2.916186 
1 1 1 8  7  17 o 56.48433 2.017329  31.67853       2.168970  30.19845       2.656809  34.63618       3.755709  54.66145 2.430240  58.30721 3.220622  -3.645756      4.034659 
1 1 1 8  7  18 o 41.83014 2.109032  18.01039       1.750336  19.63896       2.409500  16.19077       2.546910  43.91573 2.743323  39.74456 3.204099  4.171165       4.218065 
1 1 1 8  7  19 o 23.39778 3.793159  6.302337       1.720868  6.187025       2.251002  6.464514       2.669520  23.34031 4.970144  23.45525 5.731483  -0.1149483     7.586319 
1 1 1 8  7  20 o 23.88383 4.625408  7.924557       2.207795  8.517610       2.530852  6.036228       4.516048  27.05823 4.852625  20.70943 7.875889  6.348793       9.250815 
1 1 1 8  7  21 o 22.01819 4.282640  5.724083       2.306069  1.217719       2.907588  13.36560       3.786250  13.10676 5.760254  30.92962 6.339043  -17.82285      8.565279 
1 1 1 8  8  0  o 89.42097 1.693170  79.96478       3.018021  77.11328       4.123116  83.25597       4.429598  87.70773 2.354240  91.13423 2.434103  0.000000       0.000000 
1 1 1 8  8  1  o 155.5038 1.639695  238.8001       5.047952  221.3608       6.597632  263.4239       7.839740  148.7480 2.217721  162.2595 2.415804  -13.51141      3.279389 
1 1 1 8  8  2  f 142.9568 2.648841  0.000000       0.000000  ?              ?         204.4833       7.573397  ?        ?         142.9568 2.648841  ?              ?        
1 1 1 8  8  3  o 169.1889 1.790386  286.3769       6.058266  286.4970       8.572332  286.2571       8.563041  169.2243 2.532831  169.1535 2.531144  0.7080078E-01  3.580771 
1 1 1 8  8  4  o 41.54616 0.6954636 17.28119       0.5746461 17.07408       0.8565916 17.45069       0.7748824 41.31941 1.036549  41.77290 0.9274940 -0.4534950     1.390927 
1 1 1 8  8  5  o 312.4374 2.826408  976.8047       17.65781  964.9432       24.66878  989.2678       25.28650  310.4946 3.972497  314.3802 4.021642  -3.885620      5.652817 
1 1 1 8  8  6  o 187.0311 2.129830  344.2885       7.336465  335.7715       8.749356  364.4586       13.46441  183.2142 2.387739  190.8479 3.527522  -7.633698      4.259661 
1 1 1 8  8  7  o 92.07601 1.313976  87.39400       2.299667  75.76534       3.760262  94.34204       2.906595  87.02955 2.160336  97.12247 1.496355  -10.09293      2.627952 
1 1 1 8  8  8  o 122.7845 1.340702  150.8005       3.259830  150.7623       4.317131  150.8510       4.972140  122.7691 1.758232  122.8000 2.024487  -0.3083038E-01 2.681404 
1 1 1 8  8  9  o 48.64370 1.428006  24.18804       1.359402  19.58624       1.998352  28.15179       1.854651  44.24051 2.258509  53.04689 1.748124  -8.806377      2.856012 
1 1 1 8  8  10 o 186.4779 2.266044  348.4327       8.283167  348.4593       13.08328  348.4148       10.70092  186.4469 3.508581  186.5090 2.868741  -0.6217957E-01 4.532087 
1 1 1 8  8  11 o 20.59761 2.942588  4.683016       1.198433  6.962539       1.639721  2.068967       1.755921  26.35336 3.111029  14.84186 4.995677  11.51150       5.885175 
1 1 1 8  8  12 o 136.1100 1.368165  185.5239       3.724402  185.8145       5.276879  185.2355       5.257375  136.2160 1.936952  136.0040 1.932801  0.2120056      2.736331 
1 1 1 8  8  13 o 78.54034 1.160243  61.77488       1.822141  61.99781       2.553668  61.54365       2.600771  78.68589 1.622698  78.39479 1.658765  0.2910995      2.320485 
1 1 1 8  8  14 o 79.45348 1.380033  63.24204       2.191889  60.49803       3.066777  66.10748       3.133910  77.69041 1.973717  81.21654 1.929354  -3.526123      2.760066 
1 1 1 8  8  15 o 75.50745 1.347477  57.17817       2.034845  57.58284       2.876440  56.77276       2.878972  75.77576 1.897995  75.23914 1.913215  0.5366135      2.694953 
1 1 1 8  8  16 o 16.88447 3.840514  2.866830       1.511232  3.707677       2.077296  1.921469       2.202616  18.68975 5.308188  15.07919 5.551695  3.610564       7.681027 
1 1 1 8  8  17 o 69.58333 1.672731  49.26887       2.250364  50.32621       2.857525  47.54234       3.651491  70.67059 2.021722  68.49606 2.665475  2.174522       3.345462 
1 1 1 8  8  18 o 85.20569 1.528171  72.97163       2.574367  70.24438       3.367435  76.80723       3.993517  83.36850 2.019609  87.04288 2.293994  -3.674385      3.056342 
1 1 1 8  8  19 o 59.80078 1.726314  36.71588       2.033123  36.97171       2.660731  36.35691       3.151779  60.18426 2.210488  59.41731 2.652240  0.7669487      3.452627 
1 1 1 8  8  20 o 17.76720 5.076159  3.382226       2.940784  5.839914       4.117650  0.8235386      4.201406  20.43550 7.578820  15.09891 6.755075  5.336586       10.15232 
1 1 1 8  8  21 o 14.27369 4.163574  0.6991792      2.295668  -3.854011      3.247680  5.246121       3.245451  9.975450 4.878371  18.57192 6.748548  -8.596473      8.327148 
1 1 1 8  9  0  o 186.5741 3.390623  349.0530       12.63177  352.8286       18.04723  345.4269       17.68629  187.5623 4.818042  185.5859 4.771979  0.000000       0.000000 
1 1 1 8  9  1  o 240.5576 2.580494  577.2851       11.17207  574.7083       13.17032  583.8970       21.09716  239.6588 2.747723  241.4564 4.368731  -1.797592      5.160988 
1 1 1 8  9  2  o 126.3882 1.509161  160.7267       3.780841  167.9416       5.089928  151.8453       5.647227  129.5742 1.964097  123.2022 2.291854  6.372063       3.018323 
1 1 1 8  9  3  o 266.4847 3.137073  704.6518       16.19180  736.3016       26.70010  686.2418       20.36358  271.1356 4.923753  261.8337 3.888646  9.301880       6.274147 
1 1 1 8  9  4  o 600.3616 5.862801  3622.588       69.77393  3593.335       105.7147  3645.167       92.87745  598.0439 8.838374  602.6793 7.705379  -4.635376      11.72560 
1 1 1 8  9  5  o 353.6203 3.914232  1250.498       26.04693  1246.443       31.81430  1258.743       45.36243  352.8525 4.508158  354.3881 6.400106  -1.535583      7.828464 
1 1 1 8  9  6  o 318.9694 3.114792  1020.111       19.72134  1004.165       29.64517  1032.771       26.41402  316.7092 4.680188  321.2295 4.111393  -4.520355      6.229584 
1 1 1 8  9  7  o 155.4124 1.595483  241.4918       4.900273  242.4808       7.540320  240.7687       6.447386  155.6831 2.421689  155.1416 2.077903  0.5414429      3.190965 
1 1 1 8  9  8  o 8.511950 2.671832  -0.4878407     0.9081393 -0.3422718     1.304189  -0.6248575     1.265299  8.806805 3.864239  8.217094 3.690854  0.5897102      5.343664 
1 1 1 8  9  9  o 78.31472 1.319759  61.53323       2.002759  62.05114       2.541258  60.68427       3.253608  78.75629 1.613369  77.87315 2.089043  0.8831329      2.639519 
1 1 1 8  9  10 o 223.9553 2.543652  497.3461       10.58330  488.1071       12.73063  518.0167       19.04209  220.7358 2.883680  227.1747 4.191067  -6.438889      5.087303 
1 1 1 8  9  11 o 158.6626 1.657890  252.6063       5.216124  248.4116       7.874235  255.8863       6.962961  157.4696 2.500240  159.8557 2.177889  -2.386108      3.315781 
1 1 1 8  9  12 o 154.8153 1.517930  240.0949       4.699086  241.0278       6.716959  239.2008       6.576296  155.1073 2.165262  154.5232 2.127932  0.5841217      3.035861 
1 1 1 8  9  13 o 153.4972 1.637990  235.3898       4.957754  241.3625       7.727534  231.2115       6.463283  155.1133 2.490933  151.8812 2.127743  3.232086       3.275979 
1 1 1 8  9  14 o 90.18674 1.285836  81.60886       2.311324  83.00191       3.156128  79.99766       3.394257  91.02582 1.733645  89.34766 1.899466  1.678162       2.571672 
1 1 1 8  9  15 o 14.92072 3.700365  2.010800       1.377291  2.434847       1.905074  1.546475       1.993500  15.76846 5.203525  14.07299 5.262520  1.695477       7.400729 
1 1 1 8  9  16 o 52.10795 1.589715  27.29783       1.651236  27.06704       2.241314  27.57180       2.441969  51.87944 2.160117  52.33645 2.332953  -0.4570045     3.179430 
1 1 1 8  9  17 o 51.41639 2.261641  26.65898       2.151817  27.75202       3.891716  26.17766       2.582493  51.98345 3.743227  50.84933 2.539357  1.134117       4.523283 
1 1 1 8  9  18 o 22.49633 3.784337  5.681504       1.678437  5.578590       2.431903  5.775117       2.319426  22.24510 5.491963  22.74757 5.207990  -0.5024738     7.568674 
1 1 1 8  9  19 o 40.16991 2.439826  16.91432       1.902006  16.77700       2.414327  17.13898       3.088014  40.19141 3.003537  40.14843 3.845747  0.4298019E-01  4.879653 
1 1 1 8  9  20 o 37.46840 3.426588  16.34010       2.319546  15.58465       4.183321  16.67546       2.787244  35.68225 5.861909  39.25455 3.550217  -3.572300      6.853176 
1 1 1 8  9  21 o 13.86747 4.172561  1.809404       2.062305  0.7220083      2.860618  2.986188       2.975875  12.51005 5.585989  15.22489 6.199822  -2.714832      8.345122 
1 1 1 8  10 0  o 44.61076 0.8201011 19.94110       0.7283153 19.92500       0.9913619 19.95999       1.073524  44.59481 1.113060  44.62671 1.204725  0.000000       0.000000 
1 1 1 8  10 1  o 107.6892 1.636581  115.9915       3.524842  115.9915       3.524842  ?              ?         107.6892 1.636581  ?        ?         ?              ?        
1 1 1 8  10 2  o 368.9443 4.309103  1362.203       31.07083  1353.663       39.84898  1375.448       49.62321  367.5658 5.420660  370.3228 6.699994  -2.757019      8.618205 
1 1 1 8  10 3  o 294.7337 4.415674  847.4484       21.72274  913.4069       46.66005  829.1967       24.54492  301.6709 7.733603  287.7966 4.264283  13.87430       8.831348 
1 1 1 8  10 4  o 204.2607 2.155364  416.1228       8.783480  435.6256       12.98285  399.6617       11.92757  208.6578 3.111039  199.8637 2.983926  8.794098       4.310729 
1 1 1 8  10 5  o 125.5204 1.821651  159.2637       3.811419  160.6298       4.335401  154.6146       7.997682  126.7302 1.710485  124.3106 3.216814  2.419556       3.643302 
1 1 1 8  10 6  o 284.8940 2.986090  811.8679       17.00503  796.2433       23.58187  828.7941       24.54448  282.0432 4.180543  287.7448 4.264974  -5.701691      5.972181 
1 1 1 8  10 7  o 241.3093 2.204039  582.6956       10.63647  586.2416       15.14113  579.2407       14.94527  242.0334 3.127901  240.5851 3.106025  1.448288       4.408078 
1 1 1 8  10 8  o 138.3701 1.341801  191.5447       3.713219  191.1715       5.265961  191.9137       5.236731  138.2358 1.904702  138.5043 1.890458  -0.2684937     2.683602 
1 1 1 8  10 9  o 54.89163 1.394130  29.59639       1.392750  31.48481       2.612612  28.84669       1.646160  56.08505 2.329152  53.69821 1.532789  2.386837       2.788259 
1 1 1 8  10 10 o 63.11853 1.272913  39.77847       1.537503  39.55609       1.911345  40.18617       2.588056  62.87621 1.519928  63.36086 2.042315  -0.4846497     2.545826 
1 1 1 8  10 11 o 84.09610 1.237257  70.83022       2.079035  69.69171       2.991313  71.89412       2.891619  83.44002 1.792493  84.75218 1.705926  -1.312164      2.474514 
1 1 1 8  10 12 o 86.45206 1.123237  74.76224       1.941393  76.82568       2.792330  72.83151       2.701035  87.60563 1.593693  85.29849 1.583284  2.307137       2.246475 
1 1 1 8  10 13 o 85.40515 1.252295  73.25987       2.128044  70.81062       3.143602  75.33167       2.891232  84.07621 1.869495  86.73409 1.666721  -2.657883      2.504591 
1 1 1 8  10 14 o 91.47104 1.727867  83.81808       3.160996  83.81808       3.160996  ?              ?         91.47104 1.727867  ?        ?         ?              ?        
1 1 1 8  10 15 o 34.83796 2.132457  12.16126       1.477725  10.49391       2.018518  14.08693       2.169250  32.26861 3.127681  37.40731 2.899501  -5.138695      4.264914 
1 1 1 8  10 16 o 68.37099 1.576030  47.16180       2.112281  47.59522       2.736066  46.52240       3.323259  68.80694 1.988219  67.93504 2.445909  0.8718948      3.152061 
1 1 1 8  10 17 o 52.56301 1.643087  27.90613       1.722565  27.76947       2.348163  28.06535       2.534663  52.44322 2.238767  52.68280 2.405589  -0.2395821     3.286174 
1 1 1 8  10 18 o 34.37734 2.418132  12.12382       1.651465  10.46923       2.210941  14.21210       2.483859  31.73173 3.483802  37.02296 3.354485  -5.291225      4.836264 
1 1 1 8  10 19 o 44.61782 2.189851  20.85046       1.908690  21.39392       2.471787  20.04781       3.003957  45.54572 2.713524  43.68992 3.437815  1.855801       4.379702 
1 1 1 8  10 20 o 16.46503 4.617384  2.885941       2.233870  4.786354       3.602360  1.698561       2.847463  18.71584 7.058596  14.21422 5.954591  4.501620       9.234768 
1 1 1 8  10 21 o 10.83423 5.144250  0.000000       0.000000  ?              ?         -1.430660      3.016027  ?        ?         10.83423 5.144250  ?              ?        
1 1 1 8  11 0  f 235.6904 4.285184  557.2573       20.16972  558.9223       28.60579  555.6110       28.44349  236.0402 6.068405  235.3406 6.051915  0.000000       0.000000 
1 1 1 8  11 1  o 210.2748 2.460272  441.5692       10.10739  438.2001       12.95033  446.8198       16.16694  209.2679 3.094199  211.2817 3.825922  -2.013794      4.920543 
1 1 1 8  11 2  o 31.79868 1.068530  10.02751       0.6725956 10.68823       1.040764  9.553666       0.8813711 32.69029 1.591855  30.90706 1.425841  1.783232       2.137060 
1 1 1 8  11 3  o 325.6495 3.400224  1060.927       22.12938  1086.941       32.04509  1037.212       30.59648  329.4569 4.863320  321.8422 4.753335  7.614655       6.800447 
1 1 1 8  11 4  o 100.1098 1.301453  99.99863       2.539864  99.17855       3.240864  101.3042       4.089036  99.58112 1.627248  100.6385 2.031548  -1.057335      2.602906 
1 1 1 8  11 5  o 209.0806 2.434895  437.7990       10.14554  486.0670       14.48481  391.3129       14.21493  220.4093 3.285888  197.7519 3.594134  22.65738       4.869791 
1 1 1 8  11 6  o 93.15647 1.000691  86.77536       1.864204  85.66387       2.612324  87.92876       2.661118  92.54877 1.411323  93.76418 1.419048  -1.215408      2.001382 
1 1 1 8  11 7  o 205.2488 1.891855  421.3423       7.763513  427.5944       11.15045  415.4599       10.81573  206.7251 2.696927  203.7725 2.653874  2.952576       3.783710 
1 1 1 8  11 8  o 46.07341 1.108614  21.24987       1.020254  20.88271       1.473160  21.58830       1.414351  45.69026 1.612116  46.45656 1.522230  -0.7663002     2.217228 
1 1 1 8  11 9  o 17.09863 2.775007  3.045922       0.9309405 2.725930       1.297981  3.384902       1.335937  16.16785 4.024943  18.02941 3.821320  -1.861561      5.550014 
1 1 1 8  11 10 o 164.9850 1.680537  272.8819       5.508125  275.1891       7.391726  270.0011       8.259672  165.7841 2.229322  164.1859 2.515342  1.598282       3.361075 
1 1 1 8  11 11 o 18.32471 2.926163  3.457459       1.046254  2.871879       1.401769  4.193981       1.572088  16.57996 4.216396  20.06946 4.058537  -3.489506      5.852326 
1 1 1 8  11 12 o 27.33607 3.123398  7.483370       1.452032  8.028424       2.894315  7.300047       1.678551  27.70744 5.416163  26.96471 3.112495  0.7427292      6.246796 
1 1 1 8  11 13 o 79.47511 1.872412  61.89194       2.343456  65.81387       5.428043  60.99345       2.598059  80.90453 3.354598  78.04571 1.664447  2.858818       3.744824 
1 1 1 8  11 14 o 58.32543 2.190137  34.99837       1.989427  35.47873       2.214088  32.98522       4.532650  59.49942 1.860597  57.15144 3.965474  2.347984       4.380274 
1 1 1 8  11 15 o 55.01731 1.492877  30.34760       1.640634  29.57109       2.254003  31.22255       2.392608  54.27350 2.076523  55.76111 2.145409  -1.487610      2.985754 
1 1 1 8  11 16 o 39.19402 1.930022  15.46570       1.508311  14.58049       2.038172  16.53737       2.242598  37.96797 2.684069  40.42007 2.774114  -2.452106      3.860043 
1 1 1 8  11 17 o 16.38690 3.388592  2.410744       1.488003  5.244403       2.027656  -0.8962510     2.190470  22.01517 4.740737  10.75862 4.843103  11.25655       6.777185 
1 1 1 8  11 18 o 27.47663 2.756968  7.996905       1.490404  8.281055       1.964973  7.611994       2.286986  28.19275 3.484891  26.76052 4.273060  1.432228       5.513937 
1 1 1 8  11 19 o 29.09288 3.381660  10.09764       1.772237  12.44179       2.299822  6.670578       2.780755  34.46845 3.336127  23.71730 5.883260  10.75115       6.763319 
1 1 1 8  11 20 o 32.16836 4.499156  13.25578       2.818839  9.552675       3.671624  18.57185       4.399171  25.87132 6.947669  38.46540 5.718348  -12.59408      8.998311 
1 1 1 8  11 21 o 14.75339 6.234837  0.000000       0.000000  ?              ?         2.809808       3.167361  ?        ?         14.75339 6.234837  ?              ?        
1 1 1 8  12 0  o 416.1474 6.490738  1753.269       51.55428  1789.518       64.42945  1688.752       85.95556  422.4438 7.631363  409.8510 10.50148  0.000000       0.000000 
1 1 1 8  12 1  o 183.8021 2.161072  337.9237       7.776355  337.5348       10.01795  338.5133       12.33492  183.6797 2.727015  183.9245 3.353256  -0.2447662     4.322145 
1 1 1 8  12 2  o 113.7910 1.314507  128.8673       2.812296  127.6452       3.426577  131.3896       4.922494  112.9725 1.516554  114.6096 2.147505  -1.637161      2.629014 
1 1 1 8  12 3  o 440.1840 4.879351  1935.009       40.27225  1920.450       48.97178  1965.422       70.78063  437.8405 5.592422  442.5274 7.997316  -4.686890      9.758701 
1 1 1 8  12 4  o 244.9984 2.881874  596.3644       13.70578  583.0475       17.31054  618.7385       22.43786  241.3833 3.585695  248.6134 4.512601  -7.230026      5.763747 
1 1 1 8  12 5  o 335.0193 3.276752  1125.008       21.76649  1113.073       32.92762  1134.271       29.00842  333.4136 4.937954  336.6249 4.308715  -3.211304      6.553504 
1 1 1 8  12 6  o 43.29101 1.122643  19.07736       0.9516594 16.76704       1.448353  20.83259       1.262423  40.94265 1.768758  45.63937 1.383042  -4.696720      2.245286 
1 1 1 8  12 7  f 298.5587 2.712324  892.5627       16.19515  897.4108       23.02395  887.8148       22.78473  299.3600 3.845528  297.7573 3.826058  1.602753       5.424648 
1 1 1 8  12 8  o 164.1395 1.546862  269.4055       5.075182  275.1255       7.326787  264.1293       7.036777  165.8121 2.209365  162.4669 2.165604  3.345169       3.093725 
1 1 1 8  12 9  o 255.3042 2.337709  653.0793       11.93552  658.2792       17.01401  648.0409       16.74788  256.3026 3.319124  254.3058 3.292862  1.996811       4.675417 
1 1 1 8  12 10 o 76.89153 1.052808  59.11980       1.618532  60.66899       2.324261  57.66131       2.255201  77.86878 1.492422  75.91427 1.485360  1.954514       2.105616 
1 1 1 8  12 11 o 173.1087 1.778236  301.1653       6.125069  309.7221       8.323358  291.0580       9.046005  175.8197 2.367015  170.3977 2.654381  5.422073       3.556472 
1 1 1 8  12 12 o 51.45794 1.359152  26.51874       1.377527  26.50011       1.798006  26.54522       2.143437  51.44337 1.747558  51.47251 2.082118  -0.2913666E-01 2.718304 
1 1 1 8  12 13 o 99.64418 1.423193  99.10786       2.702286  100.7767       4.597768  98.22711       3.340070  100.2515 2.293117  99.03686 1.686276  1.214645       2.846386 
1 1 1 8  12 14 o 69.52746 1.273729  48.36808       1.769825  50.43476       2.563711  46.48644       2.446240  70.94379 1.806861  68.11113 1.795771  2.832657       2.547458 
1 1 1 8  12 15 o 104.3924 1.437228  109.2076       2.970621  111.4030       4.554110  107.5817       3.919202  105.2714 2.163034  103.5135 1.893088  1.757889       2.874456 
1 1 1 8  12 16 o 24.12196 3.052572  6.061279       1.434000  5.187204       1.940098  7.113858       2.129005  21.97285 4.566630  26.27108 4.051995  -4.298231      6.105143 
1 1 1 8  12 17 o 31.09449 2.545017  9.877498       1.567562  9.483360       2.061785  10.41744       2.413196  30.41303 3.389641  31.77594 3.797206  -1.362907      5.090034 
1 1 1 8  12 18 o 13.41376 3.902216  0.9545878      1.636024  0.6446345      2.058292  1.486394       2.696097  12.20015 5.083658  14.62736 5.921620  -2.427203      7.804432 
1 1 1 8  12 19 o 37.76887 3.147586  15.74461       2.298193  14.32536       3.633432  16.69106       2.967133  35.88341 5.062830  39.65433 3.741248  -3.770920      6.295171 
1 1 1 8  12 20 o 15.12179 4.567482  1.574760       2.379870  -0.1252967     2.950915  4.737829       4.025124  12.15858 5.530192  18.08499 7.270802  -5.926408      9.134965 
1 1 1 8  12 21 o 11.82144 3.868535  -0.9365832E-01 2.098743  0.6570478      3.412923  -0.5501690     2.661442  12.79490 5.861623  10.84797 5.050112  1.946926       7.737070 
1 1 1 8  13 0  o 259.2115 3.318259  672.7658       17.18545  682.6716       24.65003  663.3975       23.97194  261.0663 4.724484  257.3566 4.660753  0.000000       0.000000 
1 1 1 8  13 1  o 282.7745 2.554965  800.1956       14.44921  796.6656       20.34594  803.7875       20.52375  282.1458 3.605571  283.4033 3.620944  -1.257416      5.109930 
1 1 1 8  13 2  o 372.6584 4.005476  1375.034       26.54213  1356.251       30.98931  1426.753       51.42245  368.0885 4.209491  377.2282 6.815829  -9.139679      8.010951 
1 1 1 8  13 3  o 262.4724 3.369810  688.6243       17.66710  668.8267       24.25792  710.9874       25.78176  258.4662 4.692668  266.4785 4.837493  -8.012238      6.739620 
1 1 1 8  13 4  o 325.6511 3.407122  1061.722       22.19053  1064.142       31.44810  1059.322       31.31660  326.0203 4.823029  325.2819 4.813763  0.7384338      6.814244 
1 1 1 8  13 5  o 391.7430 3.541129  1535.998       27.72908  1567.506       40.01987  1506.903       38.45652  395.5981 5.058146  387.8878 4.957170  7.710297       7.082259 
1 1 1 8  13 6  o 85.22018 1.021446  72.55146       1.729827  73.37534       2.604358  71.90105       2.313992  85.65188 1.520316  84.78848 1.364567  0.8633957      2.042891 
1 1 1 8  13 7  o 67.37358 0.9567097 45.41628       1.288572  44.81287       1.842411  45.99408       1.802864  66.93513 1.376266  67.81204 1.329310  -0.8769150     1.913419 
1 1 1 8  13 8  o 233.5997 2.141002  546.4000       10.00095  552.5171       14.30753  540.5556       13.98494  234.8758 3.045765  232.3236 3.009797  2.552155       4.282004 
1 1 1 8  13 9  o 37.59883 1.834073  14.32481       1.353416  13.18270       2.078510  15.16550       1.783271  36.27642 2.864822  38.92125 2.290871  -2.644825      3.668146 
1 1 1 8  13 10 o 95.96662 1.223104  90.19704       2.253007  99.06120       3.836114  85.52940       2.783696  99.47948 1.928093  92.45377 1.505453  7.025711       2.446208 
1 1 1 8  13 11 o 94.07846 1.125783  88.59911       2.117240  88.38364       3.039315  88.80228       2.951094  93.96587 1.617244  94.19104 1.566547  -0.2251663     2.251566 
1 1 1 8  13 12 o 116.9225 1.367891  136.8117       3.167054  135.9034       4.187545  138.0256       4.840954  116.4844 1.797470  117.3607 2.062426  -0.8762512     2.735782 
1 1 1 8  13 13 o 88.43092 1.329122  78.24591       2.321346  79.09674       3.585847  77.63212       3.045660  88.83011 2.018373  88.03175 1.729865  0.7983627      2.658245 
1 1 1 8  13 14 o 44.08422 1.664303  19.78528       1.445663  22.76221       1.995879  16.49966       2.096805  47.63962 2.094767  40.52882 2.586807  7.110798       3.328607 
1 1 1 8  13 15 o 16.29258 3.320254  2.544174       1.393490  4.875653       1.857463  -0.4573122     2.107524  21.43272 4.478799  11.15244 4.902723  10.28028       6.640507 
1 1 1 8  13 16 o 42.84940 2.742102  19.19460       1.929777  18.30510       4.087507  19.44973       2.189107  41.85384 4.883072  43.84496 2.496418  -1.991119      5.484204 
1 1 1 8  13 17 o 21.77725 3.422546  5.062266       1.448058  4.150987       1.913903  6.282348       2.214567  19.47366 4.911582  24.08084 4.767771  -4.607182      6.845091 
1 1 1 8  13 18 o 29.98904 2.937697  9.533779       1.676536  9.466739       2.076532  9.659301       2.841388  30.11685 3.447460  29.86123 4.757654  0.2556152      5.875394 
1 1 1 8  13 19 o 19.57536 4.631579  4.684544       2.126186  4.458813       3.299357  4.844864       2.780534  19.21892 6.821969  19.93180 6.266325  -0.7128716     9.263158 
1 1 1 8  13 20 o 11.80116 3.991745  -2.677229      2.304684  -4.261151      2.744782  1.108608       4.243476  8.925138 4.396311  14.67718 6.663974  -5.752043      7.983490 
1 1 1 8  14 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 8  14 1  o 352.3097 4.105916  1243.936       28.35837  1241.333       44.75377  1245.682       36.65686  351.9373 6.358202  352.6821 5.196869  -0.7448120     8.211832 
1 1 1 8  14 2  o 615.9467 6.022568  3794.425       73.06533  3730.350       95.01429  3887.149       114.2973  609.7971 7.790648  622.0962 9.186463  -12.29913      12.04514 
1 1 1 8  14 3  o 391.2602 4.335587  1529.361       31.85288  1521.072       38.80459  1546.484       55.77083  389.7658 4.977936  392.7546 7.099959  -2.988831      8.671174 
1 1 1 8  14 4  o 228.7172 2.412379  523.3164       11.03277  529.8650       15.79759  517.0814       15.41482  230.1127 3.432577  227.3217 3.390531  2.791016       4.824758 
1 1 1 8  14 5  o 72.30072 0.9923171 52.76694       1.421583  46.97505       2.076891  57.87247       1.949951  68.53229 1.515265  76.06915 1.281697  -7.536858      1.984634 
1 1 1 8  14 6  o 187.0396 1.728635  349.7637       6.462732  357.1519       9.332679  342.9566       8.958186  188.9350 2.469812  185.1442 2.419245  3.790802       3.457271 
1 1 1 8  14 7  o 245.8474 2.426326  603.6220       11.76232  615.2316       18.30911  595.4633       15.34862  247.8256 3.693950  243.8691 3.146897  3.956573       4.852652 
1 1 1 8  14 8  o 167.3462 1.805794  279.6306       6.030187  290.9299       8.892948  270.0129       8.204534  170.4631 2.608467  164.2292 2.497891  6.233932       3.611587 
1 1 1 8  14 9  o 127.1488 1.360681  161.2635       3.414191  165.1536       5.305560  158.5139       4.460451  128.4442 2.065317  125.8533 1.772083  2.590866       2.721362 
1 1 1 8  14 10 o 115.4726 1.204087  133.3759       2.778361  135.3403       4.026001  131.5898       3.839053  116.2821 1.731135  114.6631 1.674058  1.619064       2.408174 
1 1 1 8  14 11 o 115.4940 1.214350  133.5243       2.803676  134.1973       4.032038  132.8943       3.901191  115.7738 1.741343  115.2142 1.693017  0.5596542      2.428699 
1 1 1 8  14 12 o 127.4899 1.480646  162.6200       3.698211  164.2908       5.865393  161.5174       4.764642  128.0045 2.291089  126.9754 1.876207  1.029076       2.961291 
1 1 1 8  14 13 o 105.8777 1.357373  112.3512       2.850101  112.3944       3.793119  112.2952       4.319238  105.9160 1.790626  105.8395 2.040467  0.7656097E-01  2.714746 
1 1 1 8  14 14 o 71.94743 1.568669  52.21612       2.153680  51.10565       3.617445  52.82585       2.680508  71.30978 2.536429  72.58508 1.846459  -1.275307      3.137337 
1 1 1 8  14 15 o 82.15439 1.535527  67.84024       2.519921  67.19460       3.471485  68.55936       3.663692  81.75160 2.123191  82.55717 2.218882  -0.8055725     3.071054 
1 1 1 8  14 16 f 16.88152 3.753716  2.917531       1.395412  2.533442       1.811456  3.478084       2.188368  15.69808 5.071743  18.06496 5.535246  -2.366873      7.507431 
1 1 1 8  14 17 o 47.51165 1.802483  22.82946       1.680521  22.48446       2.169022  23.34758       2.658098  47.12946 2.301131  47.89383 2.774990  -0.7643661     3.604965 
1 1 1 8  14 18 o 13.17483 3.818629  0.8611605      1.518203  0.3310229      1.844055  1.976477       2.674721  11.15590 4.737974  15.19376 5.989933  -4.037859      7.637258 
1 1 1 8  14 19 f 18.87196 4.215269  4.437833       1.990502  1.617178       3.155657  6.301671       2.565187  14.92732 6.261631  22.81660 5.644993  -7.889277      8.430538 
1 1 1 8  14 20 o 13.66324 4.343507  0.9080761E-01  2.354068  -2.114979      2.859482  4.729764       4.146826  10.17145 4.880866  17.15503 7.186192  -6.983575      8.687014 
1 1 1 8  15 0  o 15.50089 2.790066  3.578560       0.6063293 4.029596       0.6801745 1.833155       1.338019  19.84754 1.738915  11.15424 5.302268  0.000000       0.000000 
1 1 1 8  15 1  o 224.3977 2.197497  502.9119       9.739000  509.2952       15.05185  498.3151       12.77305  225.6120 3.335782  223.1833 2.861561  2.428650       4.394994 
1 1 1 8  15 2  o 152.8869 1.616179  232.7539       4.924565  222.0073       6.637912  245.9095       7.344315  148.9804 2.227780  156.7933 2.342037  -7.812836      3.232359 
1 1 1 8  15 3  o 265.1619 2.593271  705.7911       13.68783  678.1756       20.13148  729.5336       18.66645  260.3125 3.866792  270.0113 3.456606  -9.698792      5.186541 
1 1 1 8  15 4  o 230.0338 2.722074  519.4066       12.00417  495.3376       14.82353  565.2617       20.46052  222.4733 3.331532  237.5943 4.305768  -15.12109      5.444148 
1 1 1 8  15 5  o 90.12228 1.166997  80.26446       1.822688  83.18700       3.674220  79.31048       2.099193  91.19283 2.014534  89.05173 1.178637  2.141098       2.333995 
1 1 1 8  15 6  o 201.3336 1.856917  405.3636       7.473111  397.0044       10.36294  414.4209       10.78696  199.1741 2.601478  203.4931 2.650447  -4.319031      3.713834 
1 1 1 8  15 7  o 167.2384 1.684198  279.8995       5.582963  279.7087       7.415509  280.1492       8.482663  167.1822 2.217793  167.2946 2.535248  -0.1123505     3.368395 
1 1 1 8  15 8  o 185.2543 2.446934  339.4406       8.973620  314.3165       11.72461  374.9716       13.94297  177.1055 3.310064  193.4032 3.604638  -16.29774      4.893867 
1 1 1 8  15 9  o 20.64976 2.452602  4.394516       0.9730673 5.410196       1.384859  3.404061       1.367554  23.23416 2.980221  18.06536 3.896063  5.168795       4.905204 
1 1 1 8  15 10 o 61.89227 1.238042  38.52536       1.461396  37.73915       2.458861  38.95477       1.817171  61.39225 2.002583  62.39228 1.456247  -1.000034      2.476084 
1 1 1 8  15 11 o 86.55911 1.103314  75.00346       1.909899  73.97296       2.701400  76.03335       2.700610  85.96401 1.571239  87.15421 1.549329  -1.190193      2.206629 
1 1 1 8  15 12 o 79.00052 1.329549  61.20358       1.991252  66.59547       3.477439  58.57309       2.428886  81.51521 2.133000  76.48582 1.587802  5.029381       2.659098 
1 1 1 8  15 13 o 68.32744 1.541996  46.12546       1.935676  45.10292       2.305663  48.56696       3.562734  67.10001 1.718080  69.55486 2.561096  -2.454849      3.083993 
1 1 1 8  15 14 o 46.95489 1.578108  21.90332       1.465469  20.68663       1.912842  23.63220       2.280188  45.40283 2.106524  48.50695 2.350373  -3.104118      3.156215 
1 1 1 8  15 15 o 9.098108 2.994136  -1.791489      1.351599  -0.8095128     1.757118  -3.214486      2.115205  9.647361 4.340543  8.548856 4.125421  1.098505       5.988272 
1 1 1 8  15 16 o 17.21824 3.728464  3.187653       1.382153  3.444359       1.702955  2.692155       2.365952  17.86135 4.702316  16.57514 5.787401  1.286207       7.456929 
1 1 1 8  15 17 o 24.38433 3.347566  6.911055       1.523318  8.409060       1.949132  4.560133       2.441765  28.57341 3.410745  20.19525 5.761217  8.378162       6.695133 
1 1 1 8  15 18 o 26.69960 3.514690  7.871563       1.676452  7.723087       1.998053  8.224686       3.081344  27.03011 3.695976  26.36910 5.979293  0.6610069      7.029380 
1 1 1 8  15 19 o 19.41117 4.211112  4.128883       2.220097  -0.2524835     3.139044  8.513864       3.140338  12.79913 5.777686  26.02320 6.127986  -13.22406      8.422225 
1 1 1 8  15 20 o 12.85672 4.132387  0.7691544      2.308508  1.014025       2.977741  0.4002837      3.654735  12.77010 5.700730  12.94334 5.983992  -0.1732378     8.264773 
1 1 1 8  16 0  o 82.67847 1.448228  69.56278       2.259574  71.93463       2.799887  65.13290       3.826419  84.76298 1.653000  80.59397 2.378455  0.000000       0.000000 
1 1 1 8  16 1  o 183.3112 1.671571  336.0366       6.126997  340.2899       8.776683  331.9932       8.557250  184.4420 2.379252  182.1804 2.348565  2.261658       3.343142 
1 1 1 8  16 2  o 306.3544 2.986262  941.7878       18.19795  963.6003       24.65382  915.6766       26.97397  310.2792 3.972844  302.4297 4.459545  7.849518       5.972523 
1 1 1 8  16 3  o 50.80973 0.8799359 23.47003       0.7598132 30.39236       1.654093  21.61875       0.8554013 55.12488 1.500315  46.49458 0.9198936 8.630299       1.759872 
1 1 1 8  16 4  o 108.5760 1.213243  117.1847       2.616927  123.9551       3.979045  112.0241       3.473951  111.3215 1.787186  105.8305 1.641281  5.490997       2.426486 
1 1 1 8  16 5  o 233.1114 2.195581  544.7444       9.921176  540.4545       16.12705  547.3566       12.58426  232.3456 3.470488  233.8772 2.690356  -1.531601      4.391162 
1 1 1 8  16 6  o 183.8989 1.842076  338.7359       6.712041  336.5497       10.19566  340.4081       8.916871  183.3640 2.780169  184.4339 2.417363  -1.069885      3.684153 
1 1 1 8  16 7  o 133.7921 1.298754  179.1096       3.475250  178.5596       4.914114  179.6597       4.915376  133.5866 1.839300  133.9977 1.834127  -0.4111023     2.597508 
1 1 1 8  16 8  o 247.5141 2.265292  613.9274       11.21250  607.6221       15.71002  620.4743       16.00790  246.2213 3.190224  248.8069 3.216933  -2.585632      4.530584 
1 1 1 8  16 9  o 107.9814 1.209982  115.7996       2.571480  121.5613       4.054196  111.9214       3.326165  110.2049 1.839390  105.7579 1.572538  4.447037       2.419965 
1 1 1 8  16 10 o 42.78764 1.246282  18.33872       1.065508  19.28106       1.508386  17.40019       1.505329  43.88655 1.718506  41.68873 1.805439  2.197815       2.492563 
1 1 1 8  16 11 o 62.00043 1.691795  39.16598       1.879956  37.11848       3.514123  39.98690       2.225142  60.81003 2.889427  63.19084 1.760653  -2.380810      3.383591 
1 1 1 8  16 12 o 66.89064 1.306294  44.73795       1.721211  44.34920       2.242844  45.29491       2.684608  66.54747 1.685146  67.23382 1.996472  -0.6863480     2.612588 
1 1 1 8  16 13 o 20.11576 3.109679  4.242641       1.207869  4.181856       1.604466  4.322152       1.835025  19.97425 4.154095  20.25727 4.628597  -0.2830181     6.219358 
1 1 1 8  16 14 o 62.26711 1.346594  38.92012       1.675137  41.12629       2.373973  36.73233       2.364060  64.03085 1.853773  60.50338 1.953659  3.527462       2.693187 
1 1 1 8  16 15 o 67.45019 1.675440  45.74565       2.157928  46.28140       3.648452  45.45738       2.676230  67.67242 2.695671  67.22795 1.990415  0.4444733      3.350879 
1 1 1 8  16 16 o 48.60956 1.774770  24.01097       1.715263  26.93010       2.422949  21.07830       2.428558  51.61982 2.346917  45.59929 2.662934  6.020535       3.549540 
1 1 1 8  16 17 o 29.28819 2.548570  8.774508       1.467668  8.137651       1.883537  9.758839       2.341658  28.03409 3.359368  30.54229 3.833468  -2.508194      5.097140 
1 1 1 8  16 18 o 16.06710 4.598495  1.723368       2.190844  3.867916       3.842938  0.6907644      2.666629  18.79675 7.231853  13.33746 5.681981  5.459285       9.196989 
1 1 1 8  16 19 o 14.65180 4.561390  0.5070989      2.486609  3.229025       4.246426  -0.9133098     3.067553  17.29230 7.259118  12.01130 5.525425  5.280999       9.122780 
1 1 1 8  16 20 o 20.61586 4.959833  6.730151       2.465115  6.109231       3.657075  7.247213       3.337234  19.48986 7.155714  21.74186 6.869900  -2.252001      9.919665 
1 1 1 8  17 0  o 276.4603 4.361556  759.8981       22.42172  748.8961       27.04618  784.0767       40.09427  273.4167 4.949585  279.5038 7.182915  0.000000       0.000000 
1 1 1 8  17 1  o 117.1312 1.427702  137.3737       3.282120  136.5115       5.156510  137.9608       4.255438  116.8188 2.207055  117.4436 1.811694  -0.6248245     2.855403 
1 1 1 8  17 2  f 295.7002 2.760288  875.6801       15.82166  876.5604       20.04919  874.2268       25.75932  295.9393 3.387383  295.4611 4.359174  0.4782104      5.520576 
1 1 1 8  17 3  o 73.80621 0.8319421 54.34205       1.210929  55.29206       1.883464  53.67267       1.580996  74.35406 1.266551  73.25837 1.079055  1.095695       1.663884 
1 1 1 8  17 4  o 263.8868 2.395210  696.9474       12.63944  702.5569       18.05720  691.5590       17.69795  264.9261 3.407969  262.8475 3.366581  2.078613       4.790420 
1 1 1 8  17 5  o 239.8131 2.271877  568.7764       10.36593  598.3681       17.83675  553.6851       12.73782  244.4231 3.648744  235.2031 2.707833  9.220032       4.543753 
1 1 1 8  17 6  o 277.7810 2.613373  773.2411       14.04771  773.3729       22.97825  773.1624       17.75131  277.7252 4.136868  277.8368 3.194556  -0.1116028     5.226745 
1 1 1 8  17 7  o 109.2857 1.287265  119.5263       2.812953  120.5404       3.946465  118.4791       4.010540  109.7578 1.797806  108.8136 1.842849  0.9441833      2.574529 
1 1 1 8  17 8  o 54.70161 0.9860498 29.96530       1.077157  29.35887       1.557350  30.52149       1.491447  54.16968 1.437474  55.23354 1.350128  -1.063858      1.972100 
1 1 1 8  17 9  o 141.4553 1.375004  200.2495       3.888198  202.8670       5.599559  197.8123       5.403183  142.3457 1.966887  140.5650 1.921952  1.780731       2.750009 
1 1 1 8  17 10 o 122.1114 1.244201  149.3028       3.038427  148.3729       4.312938  150.2191       4.281207  121.7329 1.771476  122.4900 1.747574  -0.7570801     2.488402 
1 1 1 8  17 11 o 51.57497 1.244424  26.65259       1.279728  29.42339       1.829507  23.99798       1.790733  54.20397 1.687613  48.94597 1.829296  5.257999       2.488847 
1 1 1 8  17 12 o 43.62701 1.720247  19.31494       1.484025  21.57538       2.039969  16.77391       2.162878  46.38283 2.199056  40.87119 2.645969  5.511642       3.440494 
1 1 1 8  17 13 o 134.7095 1.504281  181.7473       4.019866  180.0277       5.342698  183.9910       6.102705  134.0003 1.993539  135.4186 2.253274  -1.418259      3.008562 
1 1 1 8  17 14 o 38.21381 1.820096  14.68585       1.381436  14.45206       1.841665  14.98662       2.088901  37.88300 2.430727  38.54464 2.709717  -0.6616402     3.640193 
1 1 1 8  17 15 o 18.07561 3.664526  3.538249       1.384183  3.701247       1.803221  3.304430       2.159719  18.49756 4.824477  17.65365 5.517193  0.8439159      7.329052 
1 1 1 8  17 16 o 28.74072 2.769091  8.569418       1.573832  7.078554       2.209291  10.10551       2.242552  26.11456 4.229997  31.36687 3.574713  -5.252310      5.538181 
1 1 1 8  17 17 o 44.59927 1.833076  20.30417       1.616349  20.03327       2.125329  20.67580       2.489304  44.32045 2.397685  44.87809 2.773406  -0.5576477     3.666152 
1 1 1 8  17 18 o 58.07498 2.582945  35.63371       3.000070  35.48858       4.242190  35.77891       4.243290  57.95042 3.660189  58.19953 3.645467  -0.2491074     5.165890 
1 1 1 8  17 19 o 18.33128 4.605853  4.489351       2.234492  2.673617       3.336741  5.965666       3.008748  15.78306 6.518021  20.87950 6.509295  -5.096433      9.211705 
1 1 1 8  17 20 o 25.49134 4.623683  10.70170       2.610795  7.089015       4.420409  12.63705       3.235395  19.46579 7.692087  31.51689 5.132796  -12.05110      9.247367 
1 1 1 8  18 0  o 218.3120 2.808878  476.4975       12.23877  493.4633       17.87770  461.5334       16.78994  221.9612 4.030180  214.6629 3.913672  0.000000       0.000000 
1 1 1 8  18 1  o 143.0685 1.322527  204.4252       3.780139  198.3056       5.200727  211.2793       5.504004  140.8026 1.846815  145.3345 1.893564  -4.531906      2.645054 
1 1 1 8  18 2  o 253.4693 2.378206  638.8068       11.57589  628.2508       14.41643  657.9654       19.42177  250.5703 2.876723  256.3683 3.787865  -5.797974      4.756412 
1 1 1 8  18 3  o 82.53903 1.080342  68.50032       1.771343  59.69070       2.516618  77.14992       2.493654  77.25079 1.628862  87.82728 1.419635  -10.57648      2.160684 
1 1 1 8  18 4  o 100.7277 1.008133  101.5074       2.025352  101.1728       2.974211  101.7967       2.765702  100.5720 1.478647  100.8834 1.370741  -0.3114166     2.016267 
1 1 1 8  18 5  o 162.7729 1.638052  265.0312       5.256505  265.8347       8.157391  264.4607       6.873937  162.9737 2.502671  162.5722 2.114119  0.4015503      3.276104 
1 1 1 8  18 6  o 58.38005 0.9845824 34.16997       1.082382  33.86811       1.875544  34.32071       1.325358  58.18288 1.611766  58.57722 1.131291  -0.3943443     1.969165 
1 1 1 8  18 7  o 184.5992 1.712799  341.1593       6.323005  337.9380       8.866752  344.4925       9.019361  183.7135 2.413201  185.4848 2.431293  -1.771286      3.425599 
1 1 1 8  18 8  o 125.5212 1.328546  157.8085       3.317846  158.8147       4.477351  156.5830       4.941145  125.9712 1.777132  125.0712 1.975333  0.9000168      2.657092 
1 1 1 8  18 9  o 107.3888 1.135693  115.3600       2.437955  117.2877       3.515360  113.5737       3.383971  108.2517 1.623697  106.5260 1.588332  1.725739       2.271385 
1 1 1 8  18 10 o 69.75107 1.036827  48.71963       1.445661  47.36440       2.056287  50.04417       2.032860  68.79024 1.494607  70.71189 1.437425  -1.921654      2.073653 
1 1 1 8  18 11 o 65.27398 1.427730  41.96171       1.695114  40.97366       2.003670  44.44934       3.179282  63.97174 1.566058  66.57621 2.387702  -2.604465      2.855461 
1 1 1 8  18 12 o 39.12986 1.665077  15.37743       1.301664  15.97345       1.824922  14.76017       1.857164  39.90612 2.286518  38.35359 2.421108  1.552532       3.330154 
1 1 1 8  18 13 o 29.33160 2.541678  8.603089       1.426948  8.395759       1.767445  8.991222       2.418263  28.86959 3.061084  29.79362 4.058357  -0.9240360     5.083355 
1 1 1 8  18 14 o 90.28198 1.247944  81.79136       2.252567  82.74646       3.235369  80.89285       3.138080  90.79005 1.781786  89.77392 1.747768  1.016136       2.495888 
1 1 1 8  18 15 o 14.89515 3.789835  2.005222       1.425581  1.849226       1.853141  2.231372       2.231258  14.23441 5.106650  15.55589 5.601207  -1.321475      7.579670 
1 1 1 8  18 16 o 38.58135 2.044540  15.21851       1.572243  16.13578       2.183929  14.23163       2.265276  39.82861 2.741658  37.33409 3.033791  2.494522       4.089080 
1 1 1 8  18 17 o 48.25877 2.046036  24.08890       1.807241  24.24594       2.165308  23.72830       3.281095  48.81008 2.218096  47.70745 3.438766  1.102627       4.092073 
1 1 1 8  18 18 o 23.36950 4.860211  6.863135       2.404281  6.958400       3.122097  6.724316       3.768814  23.82290 6.410796  22.91609 7.306730  0.9068089      9.720422 
1 1 1 8  18 19 o 17.76274 4.347823  4.228374       1.948336  2.892248       2.786349  5.506675       2.725388  15.49455 6.112024  20.03094 6.185259  -4.536386      8.695646 
1 1 1 8  18 20 o 12.39606 4.147604  -0.4905749     2.565862  0.1294212      4.568533  -0.7762606     3.101177  13.45305 6.360981  11.33907 5.324323  2.113973       8.295209 
1 1 1 8  19 0  o 82.99560 1.192761  68.99760       1.976840  69.64941       2.755453  68.30629       2.837710  83.40234 1.653353  82.58886 1.719635  0.000000       0.000000 
1 1 1 8  19 1  o 303.1933 2.741564  920.4158       16.62379  915.1550       23.38138  925.7937       23.63993  302.3183 3.867014  304.0683 3.887273  -1.750061      5.483128 
1 1 1 8  19 2  o 75.74968 0.9020190 55.75472       1.341556  49.31607       1.709573  66.07481       2.164375  70.22018 1.217295  81.27917 1.331445  -11.05900      1.804038 
1 1 1 8  19 3  o 243.1229 3.121825  589.8292       15.12630  622.3489       22.55974  563.2683       20.38833  249.1700 4.526978  237.0759 4.299958  12.09412       6.243650 
1 1 1 8  19 4  o 167.3080 1.898200  282.4875       6.019514  272.8973       10.22403  287.5756       7.447063  165.0902 3.096500  169.5258 2.196439  -4.435669      3.796400 
1 1 1 8  19 5  o 80.56411 1.081352  65.54236       1.726009  58.18396       2.519512  72.04951       2.369299  76.26048 1.651912  84.86774 1.395877  -8.607254      2.162704 
1 1 1 8  19 6  o 120.1665 1.511187  145.0770       3.543336  141.9817       5.639983  147.0953       4.554364  119.0915 2.367919  121.2415 1.878220  -2.149971      3.022375 
1 1 1 8  19 7  o 93.55054 1.217153  87.58156       2.277121  86.07644       3.212404  89.10163       3.228327  92.74227 1.731899  94.35880 1.710665  -1.616524      2.434307 
1 1 1 8  19 8  o 76.38805 1.407958  57.74726       2.126365  46.58745       2.857592  71.59266       3.182913  68.20934 2.094722  84.56676 1.881894  -16.35741      2.815916 
1 1 1 8  19 9  o 85.51932 1.128575  73.31762       1.902403  72.54785       2.943906  73.86956       2.492819  85.12604 1.729145  85.91260 1.450788  -0.7865601     2.257150 
1 1 1 8  19 10 o 22.02580 3.025309  5.405290       1.151622  4.094435       2.176220  5.915158       1.357233  19.77481 5.366200  24.27679 2.795330  -4.501976      6.050618 
1 1 1 8  19 11 o 55.17511 1.343202  30.81866       1.456351  32.46898       1.920930  28.58780       2.233389  56.94104 1.686771  53.40918 2.090829  3.531864       2.686404 
1 1 1 8  19 12 o 76.37993 1.184513  58.35698       1.807639  60.24690       2.629125  56.66265       2.489372  77.54944 1.695128  75.21041 1.654939  2.339027       2.369025 
1 1 1 8  19 13 o 184.3009 1.781760  341.1254       6.563084  348.0622       9.493324  334.7746       9.083442  186.0827 2.550834  182.5190 2.488355  3.563736       3.563519 
1 1 1 8  19 14 o 77.56234 1.620251  60.76767       2.492926  58.61491       3.735075  62.49705       3.347707  76.28429 2.448128  78.84039 2.123092  -2.556091      3.240502 
1 1 1 8  19 15 o 20.90039 3.452369  4.752274       1.395867  4.870663       1.798080  4.572712       2.214427  21.33402 4.364746  20.46675 5.350178  0.8672657      6.904738 
1 1 1 8  19 16 o 14.08595 3.746472  1.685200       1.429528  1.839257       1.882995  1.475614       2.196290  14.16291 5.140997  14.00899 5.451088  0.1539221      7.492944 
1 1 1 8  19 17 o 53.62533 2.333001  30.09491       2.491833  27.46629       3.558665  32.62350       3.490297  51.19882 3.475339  56.05184 3.113455  -4.853024      4.666003 
1 1 1 8  19 18 o 29.48178 5.490837  11.53035       3.052639  11.14588       3.572921  12.56968       5.874467  30.25441 6.118735  28.70916 9.119115  1.545250       10.98167 
1 1 1 8  19 19 o 14.47693 4.147009  2.066508       1.989513  3.804576       2.737300  0.1201895      2.896650  16.76336 6.186786  12.19050 5.523985  4.572860       8.294018 
1 1 1 8  20 0  o 224.7602 2.890240  506.0260       12.98026  512.9557       18.57406  499.4113       18.14711  226.2631 4.107551  223.2573 4.067184  0.000000       0.000000 
1 1 1 8  20 1  o 154.4028 1.535107  238.8517       4.701986  241.0917       6.278575  235.9913       7.095304  155.2339 2.022296  153.5718 2.310094  1.662079       3.070214 
1 1 1 8  20 2  o 254.0639 2.382975  645.0226       11.70331  641.1121       14.74395  651.6830       19.24199  253.0700 2.913018  255.0579 3.772082  -1.987915      4.765950 
1 1 1 8  20 3  f 166.6222 1.998673  280.2296       6.599590  256.1194       9.746135  300.6467       8.968718  159.9337 3.046931  173.3107 2.587468  -13.37700      3.997346 
1 1 1 8  20 4  o 96.24973 1.055468  92.70687       2.030871  93.96301       2.842195  91.39646       2.902940  96.91675 1.466307  95.58270 1.518549  1.334053       2.110935 
1 1 1 8  20 5  o 170.9591 2.232901  291.8516       7.619015  278.4085       10.37605  307.5806       11.22362  166.7056 3.112088  175.2126 3.202859  -8.506973      4.465803 
1 1 1 8  20 6  o 93.77992 0.9732016 87.99249       1.820817  87.90680       2.669952  88.06697       2.489552  93.73573 1.424191  93.82412 1.326712  -0.8838654E-01 1.946403 
1 1 1 8  20 7  o 61.67867 1.050695  38.04670       1.284805  38.19837       1.951897  37.93074       1.706671  61.78479 1.579594  61.57256 1.385902  0.2122231      2.101390 
1 1 1 8  20 8  o 42.88571 1.108907  18.53908       0.9436857 17.02138       1.387272  19.84624       1.287457  41.23768 1.682044  44.53374 1.445485  -3.296059      2.217814 
1 1 1 8  20 9  o 66.53885 0.9958695 44.27993       1.321309  44.68540       1.949546  43.93544       1.796990  66.81847 1.458838  66.25924 1.356030  0.5592270      1.991739 
1 1 1 8  20 10 o 55.66579 1.139453  31.00528       1.268104  31.95927       1.822758  30.11042       1.765360  56.49494 1.613204  54.83664 1.609654  1.658298       2.278906 
1 1 1 8  20 11 o 69.14251 1.125289  47.88747       1.555766  47.39518       2.216371  48.36563       2.184349  68.79086 1.610949  69.49416 1.571606  -0.7032928     2.250578 
1 1 1 8  20 12 o 78.22882 1.172109  61.29618       1.832998  61.61010       2.635867  61.00221       2.550729  78.42081 1.680592  78.03682 1.634311  0.3839951      2.344219 
1 1 1 8  20 13 o 11.95333 3.402612  0.6821363      1.243618  0.4484967      1.676897  0.9676940      1.853873  11.26591 4.631786  12.64074 4.985744  -1.374831      6.805224 
1 1 1 8  20 14 o 28.01137 2.285712  7.974456       1.280483  8.058016       1.816020  7.891836       1.805776  28.15838 3.224653  27.86435 3.240299  0.2940369      4.571424 
1 1 1 8  20 15 o 47.75463 1.958672  23.91179       1.711198  25.21432       2.075572  21.14758       3.023640  50.00600 2.075323  45.50327 3.322443  4.502728       3.917345 
1 1 1 8  20 16 o 37.18307 2.063398  14.26036       1.524065  15.59232       2.112198  12.81370       2.201266  39.07024 2.703079  35.29591 3.118301  3.774323       4.126795 
1 1 1 8  20 17 o 23.86916 4.466153  6.897853       2.179920  7.840288       3.090626  5.964816       3.075176  25.61671 6.109546  22.12161 6.516097  3.495108       8.932305 
1 1 1 8  20 18 o 13.98272 4.387592  0.4539571      2.469406  2.104075       2.738310  -6.731515      5.714164  14.91188 5.996211  13.05355 6.406973  1.858324       8.775184 
1 1 1 8  20 19 o 13.24163 4.115794  1.409223       2.112292  2.596656       3.134737  0.4216619      2.858764  14.47955 6.164291  12.00371 5.455323  2.475835       8.231587 
1 1 1 8  21 0  o 104.9193 1.420858  110.0593       2.976338  114.2635       4.323967  106.2737       4.103069  106.8214 2.025549  103.0172 1.993113  0.000000       0.000000 
1 1 1 8  21 1  o 87.86333 0.9464474 77.08453       1.643155  78.08109       2.535221  76.36268       2.157705  88.35047 1.434752  87.37620 1.234721  0.9742737      1.892895 
1 1 1 8  21 2  o 53.99111 0.9320282 28.17554       0.9809412 25.08727       1.231521  33.53572       1.622460  50.08120 1.229524  57.90103 1.401063  -7.819836      1.864056 
1 1 1 8  21 3  o 244.6355 2.109103  600.0171       10.27591  606.4721       13.94996  592.3592       15.19430  246.0939 2.834275  243.1771 3.124122  2.916824       4.218205 
1 1 1 8  21 4  o 45.00945 0.8991350 20.13723       0.8059498 21.61540       1.209684  18.95736       1.080753  46.48507 1.301154  43.53382 1.241279  2.951241       1.798270 
1 1 1 8  21 5  o 121.7078 1.492862  146.8913       3.517623  153.7124       5.808742  142.9413       4.420297  123.9038 2.344053  119.5118 1.849314  4.391960       2.985723 
1 1 1 8  21 6  o 87.46204 0.9318013 76.57445       1.624833  75.94044       2.389329  77.11988       2.216153  87.12350 1.371231  87.80058 1.262038  -0.6770782     1.863603 
1 1 1 8  21 7  o 61.60984 0.9760269 38.29107       1.113454  37.15290       1.980994  38.81670       1.346229  60.92801 1.625684  62.29168 1.080585  -1.363674      1.952054 
1 1 1 8  21 8  o 20.21189 1.739272  4.282785       0.5985202 3.734087       1.183136  4.471496       0.6938512 19.28885 3.066890  21.13494 1.641479  -1.846094      3.478544 
1 1 1 8  21 9  o 106.5799 1.363095  113.6877       2.898859  115.1302       4.258554  112.4422       3.957222  107.2039 1.986194  105.9559 1.867391  1.247971       2.726191 
1 1 1 8  21 10 o 99.35805 1.242333  98.90389       2.449437  99.15468       3.268540  98.58262       3.699387  99.51118 1.642298  99.20492 1.864518  0.3062592      2.484667 
1 1 1 8  21 11 o 108.5832 1.416473  118.0314       2.953714  118.7083       4.926338  117.6515       3.690676  108.7907 2.264135  108.3756 1.702724  0.4150848      2.832945 
1 1 1 8  21 12 o 76.48209 1.200603  58.62358       1.836389  58.96290       2.613687  58.29278       2.580720  76.70004 1.703836  76.26414 1.691961  0.4358978      2.401206 
1 1 1 8  21 13 o 32.50270 1.816030  10.14851       1.150091  7.717493       1.465071  14.05217       1.856523  27.66109 2.648253  37.34431 2.485684  -9.683220      3.632061 
1 1 1 8  21 14 o 74.50645 1.392736  55.29979       2.044100  52.52484       2.642127  59.43706       3.226144  72.24235 1.828655  76.77056 2.101159  -4.528214      2.785471 
1 1 1 8  21 15 o 13.03587 3.538449  1.288653       1.275876  1.219626       1.641919  1.393862       2.027059  12.48541 4.748737  13.58633 5.247092  -1.100918      7.076898 
1 1 1 8  21 16 o 17.04423 3.612289  3.291635       1.350884  3.836366       1.749850  2.488076       2.125293  18.54144 4.708323  15.54702 5.479619  2.994424       7.224578 
1 1 1 8  21 17 o 16.55397 4.691396  2.409781       2.327969  2.087563       3.034424  2.870739       3.629376  15.72646 6.316935  17.38148 6.937805  -1.655024      9.382792 
1 1 1 8  21 18 o 11.73231 4.049876  -2.464753      2.220902  -2.266162      2.428982  -3.477138      5.484253  9.588152 4.576168  13.87646 6.683162  -4.288307      8.099751 
1 1 1 8  21 19 o 11.62147 3.668897  -0.8704205     2.087721  -8.572482      3.918962  2.181491       2.466911  9.281469 4.670729  13.96148 5.659285  -4.680009      7.337794 
1 1 1 8  22 0  o 19.88000 2.694352  5.331757       0.6733063 6.001079       0.7660983 3.059974       1.411402  24.34029 1.587542  15.41971 5.149548  0.000000       0.000000 
1 1 1 8  22 1  f 30.57396 0.8167158 9.403795       0.4935573 9.739219       0.6567261 8.968459       0.7481712 31.20467 1.052288  29.94326 1.249315  1.261412       1.633432 
1 1 1 8  22 2  o 41.41093 0.8225903 16.91075       0.6479563 16.39623       0.7952980 17.92659       1.117484  40.48873 0.9821227 42.33314 1.319869  -1.844406      1.645181 
1 1 1 8  22 3  o 30.75629 1.171807  9.461979       0.7208089 9.461979       0.7208089 ?              ?         30.75629 1.171807  ?        ?         ?              ?        
1 1 1 8  22 4  o 137.2953 1.414546  187.6028       3.793767  193.5739       6.098469  183.8332       4.845480  139.0548 2.192830  135.5358 1.787528  3.518936       2.829091 
1 1 1 8  22 5  o 98.25387 1.125132  96.58132       2.210481  93.74837       3.104937  99.49281       3.147686  96.79266 1.603912  99.71507 1.578340  -2.922409      2.250264 
1 1 1 8  22 6  o 84.32382 1.104565  71.27589       1.857042  69.48207       2.716172  72.85038       2.544714  83.32322 1.629901  85.32442 1.491199  -2.001198      2.209129 
1 1 1 8  22 7  o 20.13037 1.372812  4.062229       0.5240234 4.043197       0.8961565 4.072118       0.6459720 20.09027 2.230325  20.17047 1.601282  -0.8019829E-01 2.745625 
1 1 1 8  22 8  o 101.0957 1.211393  102.0823       2.406372  103.6145       3.786473  101.0442       3.116714  101.7198 1.861227  100.4717 1.551041  1.248085       2.422786 
1 1 1 8  22 9  o 50.16547 1.327709  24.20354       1.256953  28.22587       2.245500  22.36807       1.516865  53.06720 2.115713  47.26373 1.604682  5.803474       2.655418 
1 1 1 8  22 10 f 98.98221 1.260006  98.39144       2.475345  100.2134       3.319798  96.11024       3.714734  100.0285 1.659426  97.93591 1.896513  2.092583       2.520011 
1 1 1 8  22 11 o 110.6427 1.435023  123.1357       3.066749  121.1887       5.018242  124.2963       3.874418  109.9040 2.283011  111.3813 1.739259  -1.477295      2.870046 
1 1 1 8  22 12 o 97.68971 1.283652  95.67582       2.504512  95.46069       3.450397  95.91540       3.641123  97.58037 1.767977  97.79906 1.861533  -0.2186966     2.567303 
1 1 1 8  22 13 o 37.41987 1.776061  14.05227       1.325909  13.34217       1.799331  14.89602       1.961366  36.39394 2.472020  38.44579 2.550820  -2.051846      3.552122 
1 1 1 8  22 14 o 35.48643 1.887606  12.66037       1.334628  11.58541       1.797244  13.98194       1.992758  33.82174 2.656936  37.15113 2.681962  -3.329391      3.775213 
1 1 1 8  22 15 o 12.80408 3.369461  0.8328264      1.238920  -0.4577332     1.612458  2.692666       1.935695  9.540160 4.230977  16.06799 5.245179  -6.527831      6.738922 
1 1 1 8  22 16 o 31.24563 3.329415  10.49621       1.881648  11.11522       3.363911  10.21433       2.269992  31.27540 5.578513  31.21585 3.635960  0.5955124E-01  6.658829 
1 1 1 8  22 17 o 16.36195 4.498127  2.139613       2.145074  0.6416812      2.766957  4.395970       3.395941  13.42591 5.755854  19.29799 6.913952  -5.872082      8.996254 
1 1 1 8  22 18 o 18.28522 3.756437  4.280367       1.462012  3.864085       2.162204  4.631005       1.984412  17.31613 5.535717  19.25430 5.079283  -1.938173      7.512874 
1 1 1 8  22 19 o 15.03635 4.466309  2.481518       2.599798  -1.893729      4.151680  5.303955       3.334530  12.02971 5.798897  18.04298 6.794442  -6.013271      8.932617 
1 1 1 8  23 0  o 136.5053 1.794679  186.6157       4.895429  188.8462       6.981582  184.4583       6.866224  137.3078 2.544260  135.7027 2.531844  0.000000       0.000000 
1 1 1 8  23 1  o 137.8965 1.378958  190.5470       3.773155  192.3486       5.042977  188.2558       5.686974  138.6447 1.818669  137.1484 2.073293  1.496353       2.757916 
1 1 1 8  23 2  o 112.7654 1.151442  127.5287       2.586027  130.8821       3.527610  123.6329       3.802197  114.3749 1.542126  111.1559 1.710299  3.219048       2.302884 
1 1 1 8  23 3  o 63.73053 0.8344083 40.56720       1.061857  41.68168       1.553962  39.59100       1.454366  64.54993 1.203690  62.91113 1.155889  1.638809       1.668817 
1 1 1 8  23 4  o 106.1566 1.561923  112.2076       3.304006  99.82717       4.504432  126.6261       4.861061  99.85033 2.255592  112.4629 2.161184  -12.61257      3.123846 
1 1 1 8  23 5  o 158.1150 1.714838  250.4218       5.422533  246.8976       7.653759  253.9736       7.683568  156.9967 2.437554  159.2333 2.412676  -2.236572      3.429676 
1 1 1 8  23 6  o 132.9100 1.371795  176.7377       3.623525  175.7126       4.852626  178.0297       5.447722  132.4836 1.831406  133.3363 2.042850  -0.8527374     2.743590 
1 1 1 8  23 7  o 156.4038 1.588306  245.0326       4.902489  245.5895       7.578560  244.6319       6.428786  156.5314 2.420779  156.2763 2.056865  0.2551422      3.176613 
1 1 1 8  23 8  o 194.1690 1.874880  378.8044       7.044580  376.0545       11.50020  380.4559       8.912417  193.5229 2.971277  194.8150 2.287405  -1.292130      3.749761 
1 1 1 8  23 9  o 93.84193 1.315501  88.02430       2.457237  90.06769       3.676581  86.37466       3.303410  94.81733 1.938771  92.86652 1.778580  1.950806       2.631003 
1 1 1 8  23 10 o 14.15633 2.726276  1.703043       0.9928681 3.925671       1.409073  -0.4886513     1.399233  19.41173 3.763760  8.900924 3.945178  10.51081       5.452551 
1 1 1 8  23 11 o 22.87135 2.392452  5.268776       1.093380  4.961748       1.524253  5.594210       1.569275  22.18272 3.435677  23.55999 3.330381  -1.377275      4.784905 
1 1 1 8  23 12 o 80.66587 1.222430  65.31359       1.970247  65.68263       2.731082  64.91309       2.845115  80.91013 1.687726  80.42161 1.768875  0.4885254      2.444860 
1 1 1 8  23 13 o 15.81152 3.233108  2.619083       1.120947  3.506533       1.571158  1.699045       1.599745  18.09662 4.381527  13.52642 4.755435  4.570206       6.466215 
1 1 1 8  23 14 o 52.63739 1.494232  27.94732       1.572319  27.99546       2.191589  27.89626       2.257044  52.69118 2.079655  52.58360 2.146149  0.1075859      2.988464 
1 1 1 8  23 15 o 23.42548 3.037057  5.895704       1.375847  6.233750       1.841142  5.468201       2.070470  24.51445 3.755218  22.33652 4.774221  2.177931       6.074113 
1 1 1 8  23 16 o 16.51908 4.526452  2.470102       2.163697  1.410805       2.960457  3.684779       3.170154  14.78808 6.125262  18.25009 6.666050  -3.462006      9.052903 
1 1 1 8  23 17 o 10.84342 3.670883  -3.268298      2.225317  -4.141170      2.930746  -2.079899      3.419669  9.704008 4.723880  11.98284 5.620186  -2.278829      7.341766 
1 1 1 8  23 18 o 12.96268 3.745882  1.562967       1.539883  1.311358       2.295341  1.768887       2.076511  12.74045 5.342117  13.18492 5.252458  -0.4444704     7.491765 
1 1 1 8  24 0  o 25.65228 1.767867  6.472069       0.8246829 6.027145       0.9798687 7.552603       1.527018  24.28897 2.045046  27.01559 2.884304  0.000000       0.000000 
1 1 1 8  24 1  o 141.3459 1.514923  199.9712       4.281696  197.8474       5.983697  202.1997       6.129398  140.5781 2.128246  142.1138 2.156511  -1.535660      3.029847 
1 1 1 8  24 2  o 39.25241 0.7788959 15.37507       0.6105424 14.76466       0.8357400 16.07369       0.8940846 38.41909 1.087662  40.08573 1.115216  -1.666637      1.557792 
1 1 1 8  24 3  o 127.3703 1.217175  162.3453       3.099452  162.5985       4.446862  162.1061       4.322362  127.4656 1.744338  127.2750 1.698040  0.1906052      2.434349 
1 1 1 8  24 4  o 69.61147 0.9015108 48.47235       1.250808  48.58039       1.847947  48.38100       1.699216  69.68168 1.325992  69.54124 1.221733  0.1404343      1.803022 
1 1 1 8  24 5  o 114.8887 1.130924  132.1548       2.595699  130.9660       3.751618  133.2464       3.595126  114.3905 1.639830  115.3869 1.557857  -0.9964523     2.261849 
1 1 1 8  24 6  o 77.75997 0.8898760 60.62917       1.380280  58.41106       2.003688  62.63235       1.904137  76.40160 1.311286  79.11834 1.203348  -2.716736      1.779752 
1 1 1 8  24 7  o 52.97189 1.504266  26.10929       1.325217  31.80028       2.939932  24.65808       1.484599  56.31041 2.610470  49.63337 1.495565  6.677044       3.008532 
1 1 1 8  24 8  o 46.63570 1.233109  21.35012       1.121617  23.68340       1.836273  19.96153       1.416584  48.62160 1.888331  44.64981 1.586327  3.971786       2.466218 
1 1 1 8  24 9  o 40.68658 1.243819  16.44576       0.9165832 16.90819       1.719401  16.26218       1.083351  41.06774 2.093372  40.30542 1.343927  0.7623177      2.487639 
1 1 1 8  24 10 o 46.35607 1.288069  21.62587       1.187701  20.47183       1.744635  22.62268       1.621449  45.19257 1.930223  47.51957 1.706086  -2.326996      2.576139 
1 1 1 8  24 11 o 38.88787 1.499467  15.11614       1.163679  16.52467       1.704187  13.88567       1.592831  40.57975 2.099800  37.19600 2.141132  3.383743       2.998934 
1 1 1 8  24 12 o 25.37436 3.317626  6.981987       1.449856  6.181532       2.765994  7.285238       1.702483  23.91871 5.827555  26.83001 3.172723  -2.911291      6.635252 
1 1 1 8  24 13 o 34.52394 2.846905  12.92973       1.511616  13.34670       1.687560  11.23706       3.400114  36.34898 2.321332  32.69891 5.199123  3.650063       5.693809 
1 1 1 8  24 14 o 52.28783 1.423949  27.56517       1.484847  27.36937       2.021634  27.79452       2.188001  52.10278 1.940044  52.47289 2.084887  -0.3701096     2.847898 
1 1 1 8  24 15 o 59.15026 1.443247  35.40216       1.704461  34.13875       2.329511  36.85784       2.500506  58.03082 2.007133  60.26971 2.074430  -2.238892      2.886493 
1 1 1 8  24 16 o 58.56583 2.019447  35.53161       2.352906  31.08523       3.290869  40.18169       3.365406  54.70548 3.007806  62.42619 2.695508  -7.720707      4.038894 
1 1 1 8  24 17 o 17.55287 4.515809  3.559297       2.053588  2.424248       2.673135  5.193880       3.207872  15.26868 5.998066  19.83707 6.752284  -4.568393      9.031618 
1 1 1 8  24 18 o 12.97531 4.023826  0.5657273E-01  1.844242  4.595234       3.509215  -1.675325      2.167740  16.92448 6.795242  9.026139 4.311539  7.898337       8.047651 
1 1 1 8  25 0  o 213.2020 2.756718  455.8405       11.74472  452.8373       16.46854  458.9487       16.75424  212.4901 3.878014  213.9140 3.919053  0.000000       0.000000 
1 1 1 8  25 1  o 178.8405 1.770269  320.0613       6.258297  322.3251       9.627336  318.4047       8.235824  179.3658 2.683715  178.3151 2.309346  1.050781       3.540537 
1 1 1 8  25 2  o 68.07016 0.8463362 46.10079       1.147658  43.66840       1.542136  49.12014       1.718162  66.06940 1.167058  70.07093 1.226016  -4.001534      1.692672 
1 1 1 8  25 3  o 148.4643 1.427525  220.1968       4.109296  218.6797       5.199315  222.7216       6.707398  147.8072 1.758817  149.1214 2.248972  -1.314270      2.855050 
1 1 1 8  25 4  f 155.2227 1.454302  241.2979       4.514434  239.1765       6.406826  243.3898       6.362157  154.5434 2.072825  155.9021 2.040434  -1.358688      2.908603 
1 1 1 8  25 5  o 50.19661 0.8217599 25.27148       0.8225089 24.24508       1.195494  26.19402       1.133395  49.22526 1.214309  51.16796 1.107525  -1.942699      1.643520 
1 1 1 8  25 6  o 158.3178 1.820445  251.8461       5.485157  253.0241       6.793370  249.6395       9.297410  158.9178 2.137385  157.7178 2.947484  1.200012       3.640889 
1 1 1 8  25 7  o 122.4086 1.208359  150.0845       2.955768  149.4907       4.264264  150.6337       4.100708  122.1716 1.745194  122.6456 1.671771  -0.4739761     2.416717 
1 1 1 8  25 8  o 130.2326 1.366667  169.1151       3.523556  164.5218       4.634779  175.4057       5.423864  128.1621 1.808170  132.3030 2.049788  -4.140884      2.733334 
1 1 1 8  25 9  o 34.58363 1.304243  12.17385       0.7910407 11.58716       1.532282  12.38702       0.9236405 33.98971 2.254039  35.17756 1.312826  -1.187851      2.608487 
1 1 1 8  25 10 o 40.26933 2.024074  19.09361       1.140476  12.54852       2.679847  20.54120       1.260302  35.24680 3.801546  45.29186 1.391312  -10.04506      4.048148 
1 1 1 8  25 11 o 21.89407 2.630141  5.127460       1.075822  2.998168       1.508915  7.328963       1.534288  16.83298 4.423897  26.95516 2.845999  -10.12218      5.260283 
1 1 1 8  25 12 o 24.97121 2.382765  6.282245       1.185212  5.764380       1.592478  6.925298       1.774551  23.82972 3.341368  26.11269 3.397871  -2.282970      4.765530 
1 1 1 8  25 13 o 84.44122 1.235433  71.71827       2.085935  69.80251       2.945614  73.64538       2.954322  83.30420 1.767987  85.57823 1.726094  -2.274033      2.470866 
1 1 1 8  25 14 f 18.49614 3.312415  3.845398       1.237691  4.530809       1.607334  2.846990       1.939921  20.57929 4.049480  16.41298 5.243098  4.166311       6.624830 
1 1 1 8  25 15 o 32.21305 3.304412  12.37949       1.742354  9.005300       3.231159  13.76287       2.068922  27.85244 5.972984  36.57366 2.828432  -8.721226      6.608825 
1 1 1 8  25 16 o 11.23751 3.711618  -2.029805      2.007744  -2.652213      2.583582  -1.080832      3.190151  9.941689 4.738850  12.53334 5.713819  -2.591650      7.423236 
1 1 1 8  25 17 o 11.83705 3.590080  -0.7297729     1.723407  2.642909       2.532584  -3.638529      2.351959  15.22052 5.867734  8.453566 4.138165  6.766959       7.180161 
1 1 1 8  25 18 o 12.59731 3.673151  1.296330       1.655347  -1.625107      2.964919  2.619387       1.995280  10.73981 5.099920  14.45481 5.287623  -3.714991      7.346301 
1 1 1 8  26 0  o 111.2266 1.862488  123.3934       3.882195  125.9681       6.820495  122.1595       4.721703  112.0294 3.049062  110.4238 2.139783  0.000000       0.000000 
1 1 1 8  26 1  o 109.9862 1.051647  120.9240       2.311065  123.8571       3.357913  118.2843       3.185573  111.2508 1.509163  108.7215 1.465015  2.529343       2.103293 
1 1 1 8  26 2  o 116.4508 1.102782  135.6490       2.567252  137.8259       3.696921  133.6216       3.567805  117.3518 1.575145  115.5499 1.543837  1.801895       2.205565 
1 1 1 8  26 3  o 77.83920 0.8571290 60.79628       1.323357  62.07427       1.772124  59.18513       1.989743  78.76946 1.124880  76.90894 1.293571  1.860527       1.714258 
1 1 1 8  26 4  o 55.84181 0.9141236 31.66062       1.004078  28.04095       1.509278  34.53461       1.344862  52.93258 1.425661  58.75105 1.144543  -5.818466      1.828247 
1 1 1 8  26 5  o 93.22203 1.538130  86.70493       2.373495  86.41874       2.684499  87.72986       5.080184  92.92178 1.444494  93.52229 2.716028  -0.6005173     3.076260 
1 1 1 8  26 6  o 126.9569 1.480872  160.1886       3.517136  165.3224       6.233071  157.7904       4.260146  128.3893 2.427411  125.5245 1.696938  2.864738       2.961743 
1 1 1 8  26 7  o 74.63196 0.9594024 55.74828       1.431905  55.68071       2.010604  55.81781       2.039750  74.58652 1.347833  74.67740 1.365708  -0.9088135E-01 1.918805 
1 1 1 8  26 8  o 113.1681 1.145534  128.3250       2.590978  126.6449       3.719570  129.9086       3.611226  112.4445 1.653958  113.8918 1.585376  -1.447250      2.291068 
1 1 1 8  26 9  o 76.24860 1.052800  58.23032       1.605018  56.55714       2.268407  59.90770       2.271271  75.15009 1.509251  77.34709 1.468233  -2.196999      2.105599 
1 1 1 8  26 10 o 38.73448 1.408867  15.07574       0.9863332 14.99210       1.841127  15.10941       1.168096  38.63290 2.382849  38.83607 1.503880  -0.2031746     2.817734 
1 1 1 8  26 11 o 45.44733 2.246992  20.26933       1.588484  21.94334       3.747172  19.90260       1.753870  46.38699 4.039034  44.50766 1.970302  1.879326       4.493983 
1 1 1 8  26 12 o 25.10173 2.384265  6.326802       1.182699  5.754427       1.535209  7.162451       1.854978  23.75127 3.231847  26.45219 3.506285  -2.700920      4.768529 
1 1 1 8  26 13 o 63.36575 1.260259  40.35766       1.596118  39.12697       2.209380  41.70111       2.308378  62.35886 1.771505  64.37263 1.792981  -2.013767      2.520518 
1 1 1 8  26 14 o 35.69939 1.804202  13.01525       1.281890  13.38580       1.744824  12.58069       1.889545  36.28941 2.404040  35.10938 2.690942  1.180035       3.608403 
1 1 1 8  26 15 o 35.65130 2.746636  14.62146       1.727751  10.59133       3.000118  16.62133       2.113394  31.09758 4.823715  40.20501 2.628272  -9.107430      5.493272 
1 1 1 8  26 16 o 26.05739 4.301870  8.272173       2.203821  7.368162       3.017637  9.305429       3.226150  24.42514 6.171423  27.68964 5.994822  -3.264496      8.603741 
1 1 1 8  26 17 o 11.08025 3.529237  -0.1866968     1.661539  -0.6791323     2.378514  0.2826352      2.322047  10.63014 4.879712  11.53036 5.100045  -0.9002142     7.058473 
1 1 1 8  26 18 o 10.41797 4.688643  0.000000       0.000000  ?              ?         0.8119793E-01  2.051767  ?        ?         10.41797 4.688643  ?              ?        
1 1 1 8  27 0  o 79.98283 1.174233  64.06020       1.876107  65.98280       2.683096  62.22092       2.624312  81.15859 1.654528  78.80706 1.666684  0.000000       0.000000 
1 1 1 8  27 1  o 67.78404 0.7912025 46.08498       1.069809  42.91722       1.528812  49.12452       1.497550  65.49435 1.167133  70.07374 1.068553  -4.579391      1.582405 
1 1 1 8  27 2  o 121.6354 1.148208  148.0860       2.793064  146.5298       3.922205  149.6870       3.978370  120.9874 1.620915  122.2834 1.626701  -1.296021      2.296415 
1 1 1 8  27 3  o 134.0159 1.304063  179.2499       3.389274  177.4364       4.286380  182.2752       5.536279  133.1362 1.609772  134.8956 2.052060  -1.759430      2.608125 
1 1 1 8  27 4  o 53.14340 0.8131376 28.17805       0.8568188 28.85292       1.306908  27.66930       1.134706  53.69812 1.216903  52.58869 1.078850  1.109428       1.626275 
1 1 1 8  27 5  o 88.95265 1.340792  82.70928       2.130380  71.43987       3.901707  87.49612       2.542897  84.40923 2.311185  93.49606 1.359895  -9.086830      2.681583 
1 1 1 8  27 6  o 72.92653 0.9042925 53.06903       1.308185  54.41941       1.991954  52.04491       1.734713  73.73650 1.350724  72.11656 1.202715  1.619942       1.808585 
1 1 1 8  27 7  o 40.03938 0.9580088 15.66344       0.7433786 17.57178       1.240821  14.59501       0.9284429 41.89185 1.480981  38.18692 1.215656  3.704937       1.916018 
1 1 1 8  27 8  o 34.06665 1.073888  11.45700       0.7102811 12.29281       1.170477  10.96981       0.8936251 35.03111 1.670625  33.10220 1.349797  1.928913       2.147775 
1 1 1 8  27 9  o 44.50723 0.9901516 19.91205       0.8625576 19.47346       1.360530  20.20681       1.115360  44.08881 1.542943  44.92564 1.241341  -0.8368378     1.980303 
1 1 1 8  27 10 o 44.58842 1.368968  19.40993       1.194746  22.64198       1.947039  17.45800       1.513103  47.47129 2.050754  41.70555 1.814030  5.765736       2.737937 
1 1 1 8  27 11 o 36.09121 1.761127  12.84706       1.254448  16.19617       1.927977  10.38826       1.651952  40.09168 2.404460  32.09073 2.573878  8.000954       3.522254 
1 1 1 8  27 12 o 12.87957 3.550639  1.176579       1.285072  1.419072       1.576082  0.6956244      2.219635  12.83100 4.698891  12.92814 5.324337  -0.9714222E-01 7.101277 
1 1 1 8  27 13 o 56.30564 1.377916  31.92647       1.550059  34.02932       2.238981  29.99092       2.148072  58.08860 1.927213  54.52269 1.969888  3.565910       2.755832 
1 1 1 8  27 14 o 30.55090 2.233040  9.696597       1.352858  10.02231       1.819679  9.294086       2.022871  31.20211 2.915956  29.89969 3.382762  1.302416       4.466081 
1 1 1 8  27 15 o 20.79728 5.064093  5.093420       2.423868  4.701119       2.922550  5.957890       4.338381  19.83045 6.444993  21.76410 7.812951  -1.933645      10.12819 
1 1 1 8  27 16 o 13.43494 4.256035  -0.5824906     2.373700  -2.559287      3.090263  2.262312       3.707153  10.87657 5.184062  15.99331 6.751359  -5.116735      8.512071 
1 1 1 8  27 17 o 16.30476 4.249871  4.058345       1.974174  1.771435       3.714993  4.958294       2.330463  13.96063 6.294597  18.64888 5.711712  -4.688253      8.499742 
1 1 1 8  28 0  o 18.68124 1.703856  3.561157       0.6071367 3.183316       0.7704024 4.180431       0.9862898 17.39924 2.275727  19.96325 2.536449  0.000000       0.000000 
1 1 1 8  28 1  o 165.2274 1.521550  273.2445       5.024256  266.8613       6.944404  280.2559       7.278077  163.2080 2.127470  167.2467 2.175850  -4.038727      3.043099 
1 1 1 8  28 2  o 155.3580 1.436906  241.7239       4.463854  244.5703       6.388004  239.0076       6.240274  156.2500 2.044161  154.4660 2.019950  1.783997       2.873812 
1 1 1 8  28 3  o 19.03091 1.299420  3.709228       0.4819515 4.106682       0.6371472 3.177676       0.7368330 20.25338 1.572940  17.80844 2.068774  2.444937       2.598840 
1 1 1 8  28 4  o 14.80784 2.336792  2.396757       0.6585370 1.747999       1.134673  2.726276       0.8086673 13.12961 3.978348  16.48608 2.452577  -3.356472      4.673584 
1 1 1 8  28 5  o 36.35893 0.8850426 13.35024       0.6370887 12.14143       0.9431171 14.36481       0.8640280 34.82896 1.353927  37.88890 1.140212  -3.059948      1.770085 
1 1 1 8  28 6  o 14.53474 1.994988  2.195117       0.5623963 1.919125       0.8413996 2.417995       0.7561156 13.54577 3.160529  15.52371 2.435357  -1.977935      3.989976 
1 1 1 8  28 7  o 21.97218 1.535345  5.257744       0.6156000 3.598510       1.001360  6.265808       0.7805137 18.93072 2.644803  25.01364 1.560176  -6.082922      3.070689 
1 1 1 8  28 8  o 71.28453 1.071164  50.35488       1.516762  46.51484       2.007158  55.46696       2.315860  68.15273 1.472544  74.41633 1.556016  -6.263596      2.142329 
1 1 1 8  28 9  o 72.96600 1.018006  52.56619       1.445362  56.56699       2.369090  50.19413       1.824190  75.13317 1.576594  70.79882 1.288291  4.334351       2.036011 
1 1 1 8  28 10 o 36.09560 1.361691  12.52467       0.8791671 14.34933       1.724603  11.88399       1.021925  37.76323 2.283442  34.42796 1.484150  3.335270       2.723382 
1 1 1 8  28 11 o 34.45663 1.492742  11.50861       0.9362949 13.10396       1.780394  10.89873       1.100809  35.98836 2.473570  32.92491 1.671697  3.063454       2.985485 
1 1 1 8  28 12 o 47.94428 1.178685  22.03879       1.035519  25.79148       1.957806  20.58118       1.220162  50.60180 1.934522  45.28677 1.347151  5.315033       2.357370 
1 1 1 8  28 13 o 50.66682 1.441882  25.95645       1.460143  25.48359       2.091207  26.40630       2.039666  50.20486 2.082674  51.12879 1.994635  -0.9239311     2.883765 
1 1 1 8  28 14 o 14.52099 3.800041  2.058727       1.532442  -0.8889990     3.161969  2.963652       1.751945  12.73913 5.772071  16.30284 4.944133  -3.563710      7.600083 
1 1 1 8  28 15 o 16.93486 4.594552  2.794700       2.135797  2.124058       2.720735  3.871597       3.447689  15.33936 6.043168  18.53036 6.922409  -3.191002      9.189103 
1 1 1 8  28 16 o 39.65384 2.589811  17.37934       2.035816  15.16953       2.907190  19.50570       2.851767  36.88278 3.941120  42.42489 3.360960  -5.542107      5.179622 
1 1 1 8  28 17 o 12.95627 3.845970  1.443386       1.697375  0.7054284      2.323463  2.287955       2.485637  11.80747 5.169465  14.10507 5.695838  -2.297600      7.691940 
1 1 1 8  29 0  o 72.79346 1.121571  53.10474       1.629347  53.26392       2.254004  52.93053       2.358001  72.91148 1.547264  72.67543 1.624086  0.000000       0.000000 
1 1 1 8  29 1  o 171.6812 1.581493  295.4034       5.429146  291.7650       7.585886  299.2239       7.773497  170.6004 2.223291  172.7621 2.249768  -2.161789      3.162986 
1 1 1 8  29 2  o 141.0618 1.522953  199.4594       4.296555  198.7625       6.084362  200.1526       6.068164  140.8150 2.160410  141.3086 2.147132  -0.4936371     3.045907 
1 1 1 8  29 3  o 35.05784 0.9130287 12.30704       0.6396281 12.13188       0.9200234 12.47090       0.8898714 34.81559 1.321281  35.30009 1.260438  -0.4844971     1.826057 
1 1 1 8  29 4  o 125.4129 1.642638  160.1868       4.014146  145.4919       6.271061  170.3873       5.224806  120.4210 2.603808  130.4049 2.003302  -9.983910      3.285276 
1 1 1 8  29 5  o 110.4672 1.201971  121.7095       2.633808  118.3200       3.486211  126.2166       4.020117  108.6934 1.603691  112.2411 1.790841  -3.547691      2.403941 
1 1 1 8  29 6  o 32.12516 1.026884  10.36800       0.6393501 10.18968       1.037176  10.47729       0.8119692 31.89659 1.625841  32.35373 1.254831  -0.4571362     2.053767 
1 1 1 8  29 7  o 93.50557 1.086743  87.68502       2.003280  86.84546       3.098968  88.28770       2.625635  93.10836 1.664173  93.90277 1.398060  -0.7944107     2.173487 
1 1 1 8  29 8  o 39.69594 1.054781  15.79037       0.8343862 15.72709       1.232215  15.84395       1.133906  39.61945 1.555063  39.77244 1.425492  -0.1529922     2.109562 
1 1 1 8  29 9  o 57.72543 1.178411  34.27111       1.294122  30.55265       2.130036  36.44681       1.629313  55.14760 1.931214  60.30327 1.350932  -5.155674      2.356821 
1 1 1 8  29 10 o 36.06235 1.127015  12.88132       0.7890379 13.75472       1.299079  12.37077       0.9932382 37.00397 1.755324  35.12072 1.414034  1.883251       2.254031 
1 1 1 8  29 11 o 49.48777 0.9721285 24.66510       0.9537982 23.84607       1.433784  25.31528       1.277459  48.73574 1.470978  50.23980 1.271361  -1.504063      1.944257 
1 1 1 8  29 12 o 31.80431 1.573621  9.422225       0.8841499 11.99618       1.805254  8.609979       1.014103  34.36602 2.626510  29.24261 1.733947  5.123409       3.147241 
1 1 1 8  29 13 o 38.19802 1.699501  14.91000       1.295460  15.80331       1.815303  13.98294       1.849284  39.39641 2.303893  36.99963 2.499057  2.396782       3.399001 
1 1 1 8  29 14 o 28.75060 3.612934  10.38608       1.706005  7.068205       3.250015  11.64802       2.004352  24.00439 6.577384  33.49680 2.991856  -9.492413      7.225869 
1 1 1 8  29 15 o 41.88632 2.639652  17.85006       2.146543  13.60599       2.705157  25.06539       3.527192  35.47382 3.812892  48.29883 3.651426  -12.82502      5.279305 
1 1 1 8  29 16 o 33.10989 3.605531  14.05163       2.133482  9.760494       3.319227  17.07260       2.784993  26.86520 6.283280  39.35458 3.538334  -12.48938      7.211062 
1 1 1 8  29 17 o 18.38208 7.587684  0.000000       0.000000  ?              ?         6.439942       4.518353  ?        ?         18.38208 7.587684  ?              ?        
1 1 1 8  30 0  f 88.28342 1.276573  77.89474       2.245138  75.62296       3.041248  80.61570       3.328350  86.87598 1.751927  89.69086 1.857231  0.000000       0.000000 
1 1 1 8  30 1  o 147.7795 1.589620  218.9002       4.697932  216.8507       6.595844  221.0105       6.692978  147.0785 2.242287  148.4806 2.253823  -1.402115      3.179241 
1 1 1 8  30 2  o 98.25836 1.052663  96.51267       2.043078  97.53143       3.154415  95.77645       2.681538  98.69628 1.598042  97.82043 1.370643  0.8758469      2.105326 
1 1 1 8  30 3  o 6.915514 2.122911  -0.1829991     0.5594373 -0.5945320     0.8448556 0.1383431      0.7465590 6.404140 2.926571  7.426888 3.076068  -1.022748      4.245823 
1 1 1 8  30 4  o 70.07364 0.9510871 49.15606       1.331255  49.14988       1.837272  49.16289       1.931629  70.07090 1.311010  70.07639 1.378231  -0.5485535E-02 1.902174 
1 1 1 8  30 5  o 86.57603 1.070875  74.39691       1.774487  77.30705       3.005617  72.83981       2.198549  87.84797 1.710693  85.30410 1.288653  2.543869       2.141751 
1 1 1 8  30 6  o 107.0490 1.279465  116.6290       2.663315  106.4826       4.191931  123.4970       3.448863  103.0543 2.033847  111.0437 1.552931  -7.989395      2.558931 
1 1 1 8  30 7  o 46.70450 0.9282769 21.74157       0.8585266 22.54474       1.320019  21.15274       1.130234  47.44464 1.391115  45.96436 1.229468  1.480274       1.856554 
1 1 1 8  30 8  o 19.61345 2.107400  3.683910       0.6706106 4.438614       1.468120  3.484923       0.7538520 20.60265 3.697105  18.62424 2.023847  1.978416       4.214800 
1 1 1 8  30 9  o 100.2713 1.104675  100.7403       2.206065  101.9246       3.281890  99.76410       2.979657  100.7956 1.627993  99.74693 1.493609  1.048676       2.209350 
1 1 1 8  30 10 o 83.28600 1.313759  69.08997       2.044368  67.81533       2.471974  71.84845       3.636531  82.17565 1.504080  84.39635 2.154436  -2.220695      2.627518 
1 1 1 8  30 11 o 54.67133 0.9722454 30.19257       1.053667  28.31393       1.569049  31.73557       1.422000  53.09679 1.477536  56.24587 1.264093  -3.149082      1.944491 
1 1 1 8  30 12 o 45.83210 1.356957  20.86202       1.078060  21.88937       2.175457  20.52761       1.241181  46.46461 2.340983  45.19958 1.373000  1.265022       2.713914 
1 1 1 8  30 13 o 26.53161 4.528670  9.432889       1.028993  5.801261       5.956553  9.544600       1.044699  22.33443 8.896396  30.72879 1.699870  -8.394363      9.057341 
1 1 1 8  30 14 o 26.67078 3.533957  7.887662       1.734567  8.254746       3.023301  7.707538       2.117798  26.45491 5.868947  26.88664 3.938384  -0.4317265     7.067914 
1 1 1 8  30 15 o 23.39440 6.028795  0.000000       0.000000  ?              ?         6.996478       2.837738  ?        ?         23.39440 6.028795  ?              ?        
1 1 1 8  30 16 f 15.80570 4.201075  3.526953       1.827909  2.940369       2.809692  3.957412       2.406904  14.92895 6.044519  16.68246 5.836087  -1.753509      8.402150 
1 1 1 8  31 0  o 60.06178 1.374447  36.52895       1.466267  36.89859       1.724139  35.56301       2.787149  60.67617 1.422508  59.44740 2.352209  0.000000       0.000000 
1 1 1 8  31 1  o 82.97682 0.9334860 68.44626       1.519747  66.56223       1.954691  71.32572       2.416519  81.55071 1.198451  84.40293 1.431538  -2.852219      1.866972 
1 1 1 8  31 2  o 27.41534 1.182780  7.687744       0.6075827 8.012033       0.7482023 7.059819       1.041133  28.29079 1.322343  26.53989 1.961448  1.750896       2.365559 
1 1 1 8  31 3  o 115.9184 1.327418  135.0827       2.868500  135.8621       3.481276  133.4346       5.062479  116.4843 1.494311  115.3524 2.194353  1.131851       2.654835 
1 1 1 8  31 4  o 127.8244 1.707942  163.8206       4.363528  159.5160       6.039957  168.5199       6.310877  126.0737 2.395407  129.5752 2.435218  -3.501526      3.415884 
1 1 1 8  31 5  o 198.7675 1.991199  396.4424       7.814335  401.3722       12.08796  392.9031       10.24225  199.7483 3.025797  197.7867 2.589216  1.961639       3.982397 
1 1 1 8  31 6  o 40.89860 2.240613  20.26051       1.093206  12.88603       3.063350  21.33673       1.170262  35.63511 4.298220  46.16209 1.267557  -10.52698      4.481227 
1 1 1 8  31 7  o 95.17233 1.358783  90.83028       2.583511  88.85767       3.556202  93.03493       3.759544  94.08546 1.889879  96.25921 1.952823  -2.173752      2.717565 
1 1 1 8  31 8  o 79.44984 1.431663  0.000000       0.000000  ?              ?         63.27576       2.274909  ?        ?         79.44984 1.431663  ?              ?        
1 1 1 8  31 9  o 48.79490 0.9726233 23.87949       0.9409377 23.99667       1.429427  23.78988       1.249936  48.88940 1.461899  48.70040 1.283291  0.1889992      1.945247 
1 1 1 8  31 10 o 54.49285 0.9454725 29.70972       1.012353  30.25806       1.594058  29.33907       1.310579  54.89633 1.451880  54.08937 1.211494  0.8069572      1.890945 
1 1 1 8  31 11 o 75.82571 0.9993665 57.76690       1.506732  57.67362       2.254593  57.84219       2.025457  75.75166 1.488148  75.89977 1.334297  -0.1481171     1.998733 
1 1 1 8  31 12 o 42.20667 1.094811  17.93708       0.9136340 18.11931       1.404892  17.80353       1.202692  42.36684 1.658008  42.04650 1.430193  0.3203430      2.189622 
1 1 1 8  31 13 o 32.77000 3.574593  13.06391       1.056937  10.68568       4.046205  13.23807       1.094954  29.33069 6.987474  36.20931 1.511979  -6.878616      7.149187 
1 1 1 8  31 14 o 48.76627 1.803411  24.09273       1.548417  25.66527       3.050807  23.54709       1.797087  49.44451 3.085081  48.08802 1.868539  1.356487       3.606822 
1 1 1 8  31 15 o 31.42246 3.400160  12.45057       1.903351  7.359231       2.802862  16.80760       2.592875  23.54857 5.946435  39.29634 3.299129  -15.74778      6.800320 
1 1 1 8  31 16 o 12.88448 4.060211  1.077010       2.052715  1.008822       2.563383  1.198893       3.427168  12.34751 5.417675  13.42145 6.048971  -1.073937      8.120421 
1 1 1 8  32 0  o 102.6976 1.423628  105.0781       2.905770  99.96010       3.876804  111.6394       4.389554  99.86639 1.942635  105.5288 2.081595  0.000000       0.000000 
1 1 1 8  32 1  o 24.62465 1.016335  6.092966       0.4984850 5.770654       0.7264351 6.379800       0.6852911 24.00531 1.513072  25.24398 1.357336  -1.238674      2.032670 
1 1 1 8  32 2  o 145.9952 1.677176  212.6989       4.589155  210.4851       5.574534  217.3544       8.083771  144.9117 1.923425  147.0788 2.748110  -2.167068      3.354351 
1 1 1 8  32 3  o 123.1891 1.406690  152.8714       3.212431  154.1143       3.882519  150.1734       5.720143  124.0459 1.564952  122.3322 2.337955  1.713768       2.813380 
1 1 1 8  32 4  o 106.9158 1.126610  114.5925       2.407391  111.8591       3.441682  117.2111       3.368623  105.6622 1.628625  108.1693 1.557107  -2.507095      2.253220 
1 1 1 8  32 5  o 48.20654 0.9902672 23.26517       0.9545486 23.84051       1.365875  22.71592       1.334542  48.78888 1.399781  47.62419 1.401117  1.164688       1.980534 
1 1 1 8  32 6  o 61.49968 1.080883  37.45556       1.246392  39.24065       2.206849  36.61945       1.510340  62.53661 1.764446  60.46276 1.248984  2.073853       2.161766 
1 1 1 8  32 7  o 70.24210 1.092202  48.46481       1.432368  52.29162       2.573832  46.74788       1.724001  72.17648 1.783013  68.30770 1.261937  3.868782       2.184404 
1 1 1 8  32 8  o 67.05534 0.9450390 45.28289       1.258961  43.27896       1.867629  46.95189       1.704422  65.67698 1.421830  68.43369 1.245309  -2.756714      1.890078 
1 1 1 8  32 9  o 73.98010 1.099985  55.13288       1.618971  56.74877       2.199339  53.22163       2.391906  75.18562 1.462607  72.77459 1.643366  2.411026       2.199970 
1 1 1 8  32 10 o 30.71487 1.135638  9.460943       0.6867349 9.632309       1.074217  9.342502       0.8930622 30.93504 1.736246  30.49471 1.464290  0.4403267      2.271276 
1 1 1 8  32 11 f 14.62042 2.353643  2.474802       0.6693415 1.461869       1.155543  2.986277       0.8211228 12.09676 4.052607  17.14408 2.394771  -5.047320      4.707287 
1 1 1 8  32 12 o 19.78526 2.305080  4.166642       0.7234232 4.084691       1.551829  4.189396       0.8177113 19.25873 4.147509  20.31180 2.012897  -1.053072      4.610161 
1 1 1 8  32 13 o 20.31441 2.265837  5.056382       0.7607008 2.878236       1.331417  6.112004       0.9268828 16.09203 4.119303  24.53679 1.888761  -8.444765      4.531675 
1 1 1 8  32 14 o 11.86384 3.408489  0.9478521      0.9601499 1.578163       2.516424  0.8404543      1.038733  13.82097 5.676718  9.906704 3.774398  3.914263       6.816979 
1 1 1 8  32 15 o 11.86369 3.863568  0.9139719E-01  2.085357  0.4160056      2.615631  -0.4748818     3.454712  11.69308 5.276455  12.03429 5.645143  -0.3412066     7.727135 
1 1 1 8  33 0  o 23.42285 1.926636  5.687528       0.8770016 6.505903       1.291527  4.987304       1.194664  25.07343 2.626885  21.77228 2.819073  0.000000       0.000000 
1 1 1 8  33 1  o 126.4051 1.297557  160.3291       3.251923  158.8486       4.922244  161.4759       4.331932  125.8666 1.955342  126.9437 1.706241  -1.077110      2.595115 
1 1 1 8  33 2  o 31.21398 1.008099  9.807693       0.6203111 9.450156       0.9524297 10.07108       0.8174615 30.71303 1.550530  31.71493 1.288765  -1.001898      2.016199 
1 1 1 8  33 3  o 131.0257 1.473707  172.3371       3.860301  167.5308       5.477615  177.0797       5.441149  129.2022 2.119784  132.8491 2.047868  -3.646942      2.947413 
1 1 1 8  33 4  o 125.4430 1.465655  157.8790       3.671721  158.7978       5.346388  157.0588       5.051357  125.7767 2.125349  125.1092 2.018778  0.6674805      2.931309 
1 1 1 8  33 5  o 29.00150 1.477978  8.138986       0.7559332 9.128611       1.509701  7.807848       0.8732944 30.10112 2.507716  27.90188 1.564938  2.199242       2.955955 
1 1 1 8  33 6  f 74.10804 0.9426835 55.12027       1.392596  53.90679       2.041664  56.17603       1.904354  73.33711 1.391972  74.87897 1.271622  -1.541855      1.885367 
1 1 1 8  33 7  o 90.74269 1.031893  82.66980       1.868656  81.83638       2.726795  83.40775       2.565895  90.30048 1.509846  91.18491 1.406974  -0.8844299     2.063785 
1 1 1 8  33 8  o 84.11322 1.274142  70.30125       2.019862  68.64786       2.459524  73.72642       3.540006  82.69017 1.487193  85.53628 2.069301  -2.846107      2.548284 
1 1 1 8  33 9  f 52.06214 0.9369212 27.03843       0.9612482 28.11596       1.505895  26.29747       1.248750  52.91853 1.422843  51.20575 1.219346  1.712780       1.873842 
1 1 1 8  33 10 o 18.06061 1.719010  3.188259       0.6021808 3.795462       1.010684  2.854068       0.7498001 19.32606 2.614823  16.79516 2.232192  2.530903       3.438019 
1 1 1 8  33 11 o 12.52390 2.398241  1.501610       0.5989206 2.396859       1.046680  1.065783       0.7302955 14.87210 3.560809  10.17569 3.213547  4.696414       4.796483 
1 1 1 8  33 12 o 34.83937 1.294666  12.20789       0.8406817 12.59944       1.498337  12.02799       1.015606  35.15646 2.130955  34.52227 1.470943  0.6341896      2.589332 
1 1 1 8  33 13 o 24.41517 3.365185  6.764931       0.9106979 6.726557       3.104925  6.768544       0.9525948 23.04488 6.471932  25.78546 1.847154  -2.740582      6.730371 
1 1 1 8  33 14 o 8.928411 2.566964  0.5135246      0.7152929 0.1390223      1.196213  0.7219610      0.8924177 8.716618 3.761744  9.140205 3.493781  -0.4235878     5.133929 
1 1 1 8  33 15 o 15.55757 4.560830  3.151440       2.355583  3.846024       3.110775  2.217828       3.606528  16.43252 6.465634  14.68263 6.434303  1.749886       9.121660 
1 1 1 8  34 0  o 4.742023 2.319218  -0.6577684     0.7018237 -0.5219487     0.9092832 -0.8579208     1.103820  4.637691 3.186584  4.846355 3.370575  0.000000       0.000000 
1 1 1 8  34 1  o 57.61714 0.8281870 33.33368       0.9405774 33.83876       1.235073  32.63626       1.451287  58.14409 1.062079  57.09018 1.271048  1.053909       1.656374 
1 1 1 8  34 2  o 77.17545 0.8489581 59.64772       1.310172  58.98020       1.862366  60.30178       1.843503  76.74681 1.213318  77.60407 1.187762  -0.8572617     1.697916 
1 1 1 8  34 3  o 115.5234 1.262140  133.6280       2.906812  130.2531       3.935381  137.6800       4.312106  113.9353 1.727024  117.1115 1.841025  -3.176208      2.524279 
1 1 1 8  34 4  o 132.6202 1.310258  176.6288       3.472825  176.5465       5.006536  176.7051       4.821330  132.5797 1.888123  132.6606 1.817166  -0.8093262E-01 2.620516 
1 1 1 8  34 5  o 37.08495 1.197107  13.82443       0.8774512 13.96416       1.158860  13.63671       1.343269  37.31498 1.552808  36.85492 1.822374  0.4600563      2.394214 
1 1 1 8  34 6  o 49.09559 1.412303  24.64457       1.360188  26.75542       1.807894  21.89120       2.064795  51.59364 1.752051  46.59753 2.215563  4.996113       2.824607 
1 1 1 8  34 7  o 43.23647 1.190398  19.02578       1.012154  20.37986       1.345627  17.26149       1.535991  45.05381 1.493356  41.41912 1.854206  3.634697       2.380796 
1 1 1 8  34 8  o 47.44695 0.9227200 22.62881       0.8677699 22.25909       1.312462  22.91598       1.156672  47.09101 1.393538  47.80289 1.209835  -0.7118759     1.845440 
1 1 1 8  34 9  f 46.72359 0.9620275 21.87249       0.8888894 22.25905       1.368553  21.59042       1.169049  47.06586 1.453870  46.38133 1.260258  0.6845360      1.924055 
1 1 1 8  34 10 o 67.25652 0.9862232 45.22230       1.315067  47.79604       2.018288  43.32346       1.733581  68.88550 1.464959  65.62753 1.320773  3.257973       1.972446 
1 1 1 8  34 11 o 7.331352 2.267442  -0.1104065     0.6212780 -0.3911313     1.026767  0.5173909E-01  0.7803400 7.423517 3.329831  7.239188 3.078537  0.1843295      4.534883 
1 1 1 8  34 12 o 34.40963 1.343554  11.35474       0.8495154 13.75056       1.607018  10.42558       1.000780  36.70013 2.189391  32.11913 1.557919  4.581001       2.687107 
1 1 1 8  34 13 o 35.01169 1.378555  12.49335       0.9382947 12.83240       1.524488  12.28658       1.190501  35.29743 2.159489  34.72596 1.714137  0.5714722      2.757110 
1 1 1 8  34 14 o 9.500199 4.021832  0.4871270      1.321713  0.4871270      1.321713  ?              ?         9.500199 4.021832  ?        ?         ?              ?        
1 1 1 8  34 15 f 32.22159 4.364502  14.94436       2.704835  16.67724       3.645293  12.82146       4.034711  36.09687 5.049320  28.34631 7.120386  7.750555       8.729005 
1 1 1 8  35 0  f 78.67088 1.204620  62.11102       1.892344  62.85561       2.642350  61.32705       2.711341  79.16056 1.670639  78.18120 1.735915  0.000000       0.000000 
1 1 1 8  35 1  o 77.95251 0.8453878 60.86708       1.317934  61.50924       1.875303  60.24039       1.852585  78.35860 1.196616  77.54642 1.194501  0.8121872      1.690776 
1 1 1 8  35 2  o 119.8287 1.235082  144.1407       2.933864  143.9519       4.452637  144.2856       3.900241  119.7299 1.859450  119.9274 1.626084  -0.1974564     2.470163 
1 1 1 8  35 3  o 26.32940 1.122063  6.929768       0.5858316 6.781508       0.7755666 7.126755       0.8939756 26.00714 1.491065  26.65166 1.677148  -0.6445236     2.244126 
1 1 1 8  35 4  o 57.70986 0.8992633 33.35247       1.027411  33.55607       1.570818  33.20024       1.358215  57.85479 1.357553  57.56493 1.179724  0.2898521      1.798527 
1 1 1 8  35 5  o 25.18913 1.623556  6.897965       0.7312711 5.215700       1.278885  7.715199       0.8913695 22.66922 2.820751  27.70904 1.608445  -5.039818      3.247112 
1 1 1 8  35 6  o 19.90443 1.582805  4.101306       0.6118444 3.444457       0.9367176 4.590077       0.8080318 18.45288 2.538134  21.35599 1.891816  -2.903111      3.165611 
1 1 1 8  35 7  o 69.81068 0.9382629 48.95158       1.306875  48.12139       1.906417  49.68759       1.795011  69.24265 1.376620  70.37871 1.275252  -1.136055      1.876526 
1 1 1 8  35 8  o 45.61018 0.9485171 20.88524       0.8582770 20.91396       1.299051  20.86300       1.143372  45.62621 1.423580  45.59416 1.253858  0.3204727E-01  1.897034 
1 1 1 8  35 9  o 63.62833 0.9679328 40.68377       1.223857  41.02074       1.841210  40.41704       1.638125  63.84425 1.441954  63.41242 1.291644  0.4318352      1.935866 
1 1 1 8  35 10 o 56.81064 1.117719  32.38441       1.179532  33.10231       2.111617  32.05881       1.422078  57.16899 1.846820  56.45229 1.259540  0.7167053      2.235439 
1 1 1 8  35 11 o 18.81253 2.235993  4.267286       0.7029874 2.645739       1.264660  4.992380       0.8456800 15.45210 4.044995  22.17297 1.907007  -6.720873      4.471986 
1 1 1 8  35 12 o 31.51758 2.979096  10.11232       0.9332263 12.11373       3.512464  9.960307       0.9680183 31.68709 5.754664  31.34806 1.543984  0.3390331      5.958192 
1 1 1 8  35 13 o 18.30328 3.628761  3.800671       1.281138  3.800671       1.281138  ?              ?         18.30328 3.628761  ?        ?         ?              ?        
1 1 1 8  35 14 o 14.08952 4.729787  2.450493       1.573982  2.450493       1.573982  ?              ?         14.08952 4.729787  ?        ?         ?              ?        
1 1 1 8  36 0  o 6.858370 2.904580  0.6425615E-01  0.8354067 -1.407933      1.271732  1.181777       1.108005  4.786634 3.401025  8.930106 4.709496  0.000000       0.000000 
1 1 1 8  36 1  o 53.04399 0.7603614 28.17646       0.8063625 28.00500       1.123886  28.35835       1.157598  52.87870 1.062702  53.20929 1.087778  -0.3305817     1.520723 
1 1 1 8  36 2  o 33.60015 0.8711203 11.29825       0.5849327 10.78594       0.8091862 11.85892       0.8465152 32.80358 1.233381  34.39672 1.230518  -1.593140      1.742241 
1 1 1 8  36 3  o 61.86662 0.8107449 38.41421       1.000771  39.11902       1.376112  37.62297       1.458048  62.47549 1.101322  61.25776 1.190093  1.217731       1.621490 
1 1 1 8  36 4  o 82.17281 1.094573  67.35844       1.728619  69.49937       2.895274  66.17253       2.154835  83.13202 1.741371  81.21359 1.326646  1.918427       2.189147 
1 1 1 8  36 5  o 74.90269 1.090287  56.27081       1.632084  54.13716       2.256247  58.61260       2.363734  73.41666 1.536604  76.38872 1.547175  -2.972061      2.180574 
1 1 1 8  36 6  o 75.42773 1.087769  57.16224       1.639179  57.05882       2.372835  57.25664       2.267079  75.35419 1.574455  75.50128 1.501351  -0.1470947     2.175538 
1 1 1 8  36 7  o 74.68081 1.067469  55.97331       1.590044  54.90927       2.161285  57.22868       2.347574  73.92043 1.461899  75.44118 1.555897  -1.520752      2.134939 
1 1 1 8  36 8  o 90.21272 1.044682  81.87883       1.880029  82.16335       2.761470  81.63303       2.566723  90.33887 1.528396  90.08659 1.424587  0.2522812      2.089364 
1 1 1 8  36 9  o 54.83801 1.019484  30.26124       1.117329  31.88123       1.608882  28.75204       1.552890  56.25732 1.429931  53.41870 1.453508  2.838623       2.038967 
1 1 1 8  36 10 o 48.95591 1.192434  23.29392       1.047640  26.46578       2.038544  22.15555       1.221252  51.01166 1.998116  46.90015 1.301970  4.111507       2.384867 
1 1 1 8  36 11 o 37.54590 2.947508  18.03419       1.165148  12.06208       3.526256  18.76612       1.234484  31.98663 5.718457  43.10517 1.431944  -11.11854      5.895016 
1 1 1 8  36 12 o 12.09850 2.429702  1.771164       0.6635368 0.5966855      1.199333  2.289241       0.7965515 9.686066 3.938708  14.51093 2.846117  -4.824860      4.859404 
1 1 1 8  36 13 o 18.72441 3.668211  4.105097       1.324723  4.105097       1.324723  ?              ?         18.72441 3.668211  ?        ?         ?              ?        
1 1 1 8  36 14 o 18.00941 4.095374  3.947669       1.442173  3.947669       1.442173  ?              ?         18.00941 4.095374  ?        ?         ?              ?        
1 1 1 8  37 0  o 52.68063 1.076450  27.77128       1.125167  26.93468       1.500651  28.84552       1.700469  51.78692 1.451390  53.57433 1.590107  0.000000       0.000000 
1 1 1 8  37 1  o 37.74171 0.8821968 14.40833       0.6579977 13.35434       0.9884441 15.24710       0.8817649 36.48185 1.354707  39.00158 1.130422  -2.519722      1.764394 
1 1 1 8  37 2  o 36.00747 0.8292751 12.97126       0.5965200 13.54816       0.8693785 12.45803       0.8199987 36.76175 1.182450  35.25319 1.163014  1.508568       1.658550 
1 1 1 8  37 3  o 54.02828 0.8867452 29.11720       0.9550676 31.23782       1.422654  27.37736       1.288611  55.80680 1.274624  52.24976 1.233127  3.557037       1.773490 
1 1 1 8  37 4  o 31.57550 1.137966  10.12954       0.7089646 9.205383       1.063689  10.86825       0.9510025 30.25025 1.758150  32.90076 1.445259  -2.650513      2.275932 
1 1 1 8  37 5  o 53.87876 0.9789212 29.08841       1.053590  27.98599       1.447167  30.33176       1.536880  52.79689 1.370504  54.96063 1.398165  -2.163742      1.957842 
1 1 1 8  37 6  o 66.36813 0.9576105 44.39960       1.254368  43.15313       1.922330  45.32388       1.655346  65.52985 1.466759  67.20642 1.231539  -1.676575      1.915221 
1 1 1 8  37 7  o 48.38736 0.9369209 23.50808       0.8983746 23.73060       1.369100  23.33982       1.190522  48.57182 1.409356  48.20289 1.234908  0.3689270      1.873842 
1 1 1 8  37 8  o 19.92859 1.542272  3.985445       0.6106013 4.553162       0.9295724 3.554596       0.8098050 21.15814 2.196726  18.69904 2.165365  2.459093       3.084543 
1 1 1 8  37 9  o 30.55835 1.339174  9.426967       0.7583426 9.619891       1.362101  9.340305       0.9129138 30.69892 2.218484  30.41779 1.500625  0.2811375      2.678347 
1 1 1 8  37 10 o 18.84001 3.491672  4.707844       0.8484470 1.496786       3.680556  4.888057       0.8719305 15.76274 6.694058  21.91727 1.989140  -6.154528      6.983344 
1 1 1 8  37 11 o 29.31517 1.406708  8.616415       0.7714019 9.349439       1.379975  8.283259       0.9303307 30.08584 2.293396  28.54449 1.629615  1.541346       2.813416 
1 1 1 8  37 12 o 22.80508 4.705884  6.288008       2.073108  6.288008       2.073108  ?              ?         22.80508 4.705884  ?        ?         ?              ?        
1 1 1 8  37 13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 8  38 0  o 102.2368 1.757533  105.6230       3.386568  106.2271       4.159707  104.4354       5.832134  102.8040 2.024877  101.6696 2.873249  0.000000       0.000000 
1 1 1 8  38 1  o 129.9825 1.346575  169.8917       3.455720  171.6757       5.343184  168.6089       4.530905  130.4978 2.047231  129.4672 1.749828  1.030685       2.693149 
1 1 1 8  38 2  o 107.8827 1.107756  116.9771       2.381927  116.5603       3.513907  117.3314       3.239863  107.6831 1.631597  108.0824 1.498793  -0.3993301     2.215511 
1 1 1 8  38 3  o 68.50057 0.8442343 46.93936       1.144330  46.22390       1.506873  47.91410       1.758843  67.89963 1.109633  69.10152 1.272652  -1.201889      1.688469 
1 1 1 8  38 4  o 43.70070 1.212867  19.17135       1.010312  19.04634       1.250226  19.40661       1.715182  43.53967 1.435732  43.86173 1.955215  -0.3220558     2.425735 
1 1 1 8  38 5  o 78.40170 0.9715732 61.75370       1.521452  57.65595       2.135589  65.97713       2.168095  75.75099 1.409611  81.05240 1.337465  -5.301407      1.943146 
1 1 1 8  38 6  o 47.93919 0.9348655 23.02419       0.8859760 23.67389       1.368825  22.55577       1.162278  48.50029 1.411151  47.37808 1.226600  1.122215       1.869731 
1 1 1 8  38 7  o 64.24699 0.9436839 41.63374       1.209360  38.47392       1.720277  44.72126       1.700480  61.81365 1.391503  66.68033 1.275099  -4.866680      1.887368 
1 1 1 8  38 8  o 64.83820 1.278132  0.000000       0.000000  ?              ?         42.32796       1.657436  ?        ?         64.83820 1.278132  ?              ?        
1 1 1 8  38 9  o 70.69685 1.316021  50.47650       1.629245  51.24451       3.208423  50.20964       1.891230  70.80713 2.265607  70.58658 1.339653  0.2205505      2.632042 
1 1 1 8  38 10 o 29.06145 3.240430  9.535601       0.8889313 9.538619       3.390011  9.535378       0.9211648 27.44763 6.304531  30.67526 1.501478  -3.227627      6.480860 
1 1 1 8  38 11 o 9.996878 2.923242  0.6227606      0.9536681 1.059897       1.133562  -0.4360636     1.764203  10.52169 3.961625  9.472064 4.299638  1.049627       5.846483 
1 1 1 8  38 12 o 26.94792 2.390280  7.651868       1.288262  7.651868       1.288262  ?              ?         26.94792 2.390280  ?        ?         ?              ?        
1 1 1 8  39 0  o 13.44870 3.948433  1.719066       0.8013655 1.317128       0.8622687 4.266618       2.170823  9.445356 4.271490  17.45204 6.641902  0.000000       0.000000 
1 1 1 8  39 1  o 57.18915 0.8333380 32.80588       0.9415921 32.78437       1.238804  32.83530       1.448987  57.18100 1.083231  57.19730 1.266657  -0.1629639E-01 1.666676 
1 1 1 8  39 2  f 43.72832 0.7765923 19.16924       0.6789763 19.84559       0.9683055 18.51502       0.9523289 44.48802 1.088277  42.96863 1.108168  1.519394       1.553185 
1 1 1 8  39 3  o 19.06880 1.708015  3.718273       0.6453740 4.007488       0.8791029 3.380199       0.9504616 19.90156 2.208628  18.23604 2.605997  1.665520       3.416030 
1 1 1 8  39 4  o 43.20427 0.9332134 18.75213       0.8047019 18.88968       1.178492  18.63198       1.101451  43.34600 1.359401  43.06254 1.278897  0.2834625      1.866427 
1 1 1 8  39 5  o 43.29165 0.9651926 18.94044       0.8286849 18.19996       1.241435  19.53557       1.112941  42.50529 1.460330  44.07801 1.262467  -1.572723      1.930385 
1 1 1 8  39 6  o 48.78772 0.9420723 23.93052       0.9119270 24.19169       1.382670  23.72944       1.213203  49.00358 1.410785  48.57186 1.248875  0.4317169      1.884145 
1 1 1 8  39 7  o 12.76106 2.342841  1.745142       0.5976434 1.929035       0.9220064 1.611891       0.7848536 13.31103 3.439585  12.21108 3.181960  1.099946       4.685682 
1 1 1 8  39 8  o 32.63940 1.321421  10.79907       0.8022946 10.85010       1.425523  10.77541       0.9706096 32.60709 2.185910  32.67171 1.485398  -0.6461334E-01 2.642841 
1 1 1 8  39 9  o 37.91297 4.066539  17.11801       1.179539  16.73976       5.439447  17.13667       1.208290  34.68223 7.999427  41.14371 1.468377  -6.461487      8.133079 
1 1 1 8  39 10 o 22.27538 2.512540  5.505862       1.005355  5.524779       1.217953  5.465408       1.781031  22.88981 2.660469  21.66094 4.263019  1.228870       5.025079 
1 1 1 8  39 11 o 30.08496 2.165275  9.512672       1.302844  9.512672       1.302844  ?              ?         30.08496 2.165275  ?        ?         ?              ?        
1 1 1 8  39 12 o 62.22150 2.066725  40.51245       2.571895  40.51245       2.571895  ?              ?         62.22150 2.066725  ?        ?         ?              ?        
1 1 1 8  40 0  o 30.33154 1.371286  9.316801       0.7981975 9.181178       1.006473  9.546689       1.310372  30.09752 1.683055  30.56557 2.165417  0.000000       0.000000 
1 1 1 8  40 1  o 57.91796 0.8473448 33.75414       0.9686568 34.07945       1.274507  33.30922       1.490483  58.27029 1.093617  57.56564 1.294595  0.7046585      1.694690 
1 1 1 8  40 2  o 26.28057 1.015437  6.955477       0.5335289 6.733923       0.7540649 7.177572       0.7549837 25.85865 1.458051  26.70249 1.413695  -0.8438435     2.030874 
1 1 1 8  40 3  o 6.848650 2.127264  -0.1634980     0.5609534 0.2470210      0.6475214 -1.398286      1.123010  7.186831 2.905080  6.510470 3.108300  0.6763606      4.254529 
1 1 1 8  40 4  o 30.25289 1.134984  9.204608       0.6853824 9.765077       1.008608  8.723769       0.9342155 31.10267 1.621417  29.40310 1.588634  1.699562       2.269967 
1 1 1 8  40 5  f 8.493845 2.368773  0.4495614      0.5923618 0.5911428      0.8841868 0.3342664      0.7978954 8.980508 3.466028  8.007183 3.229706  0.9733248      4.737547 
1 1 1 8  40 6  o 18.45602 1.648868  3.455513       0.6059877 3.850275       0.9083462 3.138906       0.8134734 19.39595 2.341588  17.51608 2.322076  1.879868       3.297737 
1 1 1 8  40 7  o 29.95926 1.297164  9.219889       0.7521147 8.629722       1.206164  9.595350       0.9620590 29.10535 2.072065  30.81316 1.561117  -1.707809      2.594329 
1 1 1 8  40 8  o 51.28566 1.935390  27.35279       1.320366  27.48291       3.664571  27.33338       1.415435  50.56403 3.623693  52.00729 1.360805  -1.443260      3.870781 
1 1 1 8  40 9  o 28.73286 1.975473  8.879612       1.099746  9.493651       1.426103  7.978707       1.727398  30.20218 2.360928  27.26355 3.167964  2.938629       3.950946 
1 1 1 8  40 10 o 22.87315 2.834127  7.493461       1.554320  -0.4560032     2.374105  13.45695       2.056274  10.55353 4.857393  35.19276 2.921445  -24.63924      5.668254 
1 1 1 8  40 11 o 67.05873 2.079619  47.01093       2.789133  47.01093       2.789133  ?              ?         67.05873 2.079619  ?        ?         ?              ?        
1 1 1 8  41 0  o 48.96513 1.125538  24.12271       1.087623  23.89969       1.433021  24.42573       1.670381  48.72478 1.473495  49.20549 1.701809  0.000000       0.000000 
1 1 1 8  41 1  o 34.21094 0.9558634 11.92695       0.6453989 10.58984       0.9580946 13.03775       0.8732570 32.41163 1.478011  36.01025 1.212512  -3.598625      1.911727 
1 1 1 8  41 2  o 39.33268 0.9604146 15.58081       0.7554720 15.69484       1.065547  15.46556       1.071273  39.47916 1.349506  39.18621 1.366901  0.2929535      1.920829 
1 1 1 8  41 3  o 19.44403 1.631115  3.861717       0.6333115 3.870254       0.9220688 3.854094       0.8713567 19.45297 2.369996  19.43509 2.241710  0.1787949E-01  3.262230 
1 1 1 8  41 4  o 36.19363 0.9843968 13.17827       0.7114096 12.72064       0.9729077 13.70412       1.042906  35.52467 1.369341  36.86258 1.414586  -1.337910      1.968794 
1 1 1 8  41 5  o 21.78638 1.862098  4.679753       0.7201021 5.345355       1.424778  4.451398       0.8345359 22.65004 3.145201  20.92271 1.994330  1.727329       3.724197 
1 1 1 8  41 6  o 28.14786 3.218712  9.998837       0.9342995 7.275355       3.065089  10.27781       0.9809846 24.41076 6.250919  31.88497 1.538318  -7.474209      6.437423 
1 1 1 8  41 7  o 41.01856 1.219646  16.06344       0.9246984 19.93223       1.737536  14.53473       1.092217  44.14410 1.968027  37.89302 1.441185  6.251083       2.439292 
1 1 1 8  41 8  o 27.72872 1.471454  7.678039       0.7783497 8.792220       1.352109  7.125830       0.9518863 29.07788 2.324978  26.37956 1.804212  2.698318       2.942907 
1 1 1 8  41 9  o 16.05881 3.129331  3.091878       1.000153  2.922355       1.231515  3.420304       1.714134  15.70291 3.927440  16.41471 4.872993  -0.7117929     6.258662 
1 1 1 8  41 10 o 20.28234 2.623071  4.559268       0.9859368 4.204061       1.202582  5.287519       1.721925  19.60941 3.066338  20.95526 4.256710  -1.345852      5.246142 
1 1 1 8  42 0  o 114.1305 1.603331  131.8465       3.656310  133.5250       5.169070  130.1656       5.172538  114.8677 2.251941  113.3933 2.282859  0.000000       0.000000 
1 1 1 8  42 1  o 13.56947 1.936038  1.942059       0.5037479 1.787833       0.6673487 2.146331       0.7680280 12.95170 2.667573  14.18725 2.806602  -1.235552      3.872075 
1 1 1 8  42 2  o 52.18398 0.8608022 27.32406       0.8887177 26.87374       1.169495  27.93951       1.367212  51.69903 1.131061  52.66894 1.297930  -0.9699135     1.721604 
1 1 1 8  42 3  o 73.51624 1.152079  54.52471       1.691738  57.27879       2.470203  52.09190       2.321660  75.25445 1.641234  71.77802 1.617250  3.476425       2.304158 
1 1 1 8  42 4  o 19.42815 1.634027  3.883581       0.6249812 4.751200       0.8972676 3.065961       0.8710299 21.59003 2.077967  17.26626 2.522347  4.323774       3.268055 
1 1 1 8  42 5  o 46.96579 1.155352  22.70989       1.037693  21.14499       1.708744  23.62422       1.306121  45.56033 1.875255  48.37125 1.350100  -2.810925      2.310704 
1 1 1 8  42 6  o 52.13688 1.155722  27.96782       1.144861  26.51828       1.921234  28.76597       1.425624  50.93538 1.885952  53.33838 1.336396  -2.403004      2.311444 
1 1 1 8  42 7  o 15.52663 2.478909  2.800272       0.7288457 2.327467       1.277149  3.028622       0.8875682 14.10026 4.210397  16.95300 2.617733  -2.852732      4.957819 
1 1 1 8  42 8  o 10.47305 3.025609  0.8811534      0.9793515 1.031315       1.197840  0.5783852      1.700884  10.42121 4.031701  10.52489 4.512496  -0.1036720     6.051218 
1 1 1 8  42 9  o 24.66876 2.183444  6.868537       1.015887  7.544710       1.291512  5.771281       1.645219  26.72125 2.416637  22.61626 3.637249  4.104994       4.366889 
1 1 1 8  43 0  o 58.33788 1.144947  34.36990       1.326543  34.86237       1.794019  33.77585       1.970391  58.82737 1.527096  57.84840 1.706339  0.000000       0.000000 
1 1 1 8  43 1  o 23.79225 1.261867  5.780128       0.5758457 5.872519       0.7224615 5.619182       0.9535459 24.10631 1.498491  23.47820 2.030705  0.6281071      2.523735 
1 1 1 8  43 2  o 41.18399 0.8949496 17.03712       0.7255075 16.76586       0.9423879 17.43183       1.136782  40.81039 1.154593  41.55759 1.367718  -0.7472038     1.789899 
1 1 1 8  43 3  o 46.16302 0.9707724 21.49564       0.8938942 22.02269       1.319494  21.04858       1.215246  46.67074 1.413620  45.65530 1.330892  1.015442       1.941545 
1 1 1 8  43 4  o 59.85279 1.146327  35.82648       1.278187  37.98023       2.294140  34.85695       1.539224  60.97286 1.881280  58.73272 1.310363  2.240135       2.292654 
1 1 1 8  43 5  o 8.844877 2.699140  0.1127122      0.8646172 0.2431396E-01  1.323028  0.1786083      1.142292  8.988792 3.918395  8.700963 3.713166  0.2878294      5.398279 
1 1 1 8  43 6  o 9.960962 2.839303  0.5618094      0.9029706 -0.1235951     1.233508  1.353172       1.325428  8.396106 3.714993  11.52582 4.294811  -3.129714      5.678607 
1 1 1 8  43 7  o 18.70897 2.763593  4.296616       1.012763  5.324611       1.365553  3.039948       1.509814  21.95403 3.110029  15.46390 4.569191  6.490125       5.527187 
1 1 1 8  43 8  o 47.80186 1.828683  23.54736       1.696836  16.89572       2.210220  33.09547       2.648071  39.60511 2.790322  55.99863 2.364407  -16.39352      3.657365 
1 1 1 8  44 0  o 8.405201 3.203459  0.8249646      0.7344666 0.3304313      0.8958848 1.838656       1.282647  6.045435 3.766061  10.76497 5.183182  0.000000       0.000000 
1 1 1 8  44 1  o 18.86049 1.415206  3.646226       0.5336128 3.504180       0.7478336 3.793565       0.7616408 18.48129 2.023219  19.23970 1.979347  -0.7584171     2.830411 
1 1 1 8  44 2  o 28.25726 1.162586  8.113937       0.6503547 8.037716       0.8590607 8.216272       0.9954105 28.13607 1.526618  28.37846 1.753814  -0.2423878     2.325172 
1 1 1 8  44 3  o 52.01735 1.184633  27.78803       1.154687  27.08620       2.006360  28.13561       1.411957  51.33511 1.954179  52.69958 1.339628  -1.364475      2.369266 
1 1 1 8  44 4  o 42.64875 2.254676  20.30559       1.169338  18.72847       3.464670  20.50833       1.242226  40.35902 4.292312  44.93848 1.382141  -4.579456      4.509352 
1 1 1 8  44 5  o 22.72503 1.904957  5.383310       0.8509266 6.122815       1.362455  4.910377       1.089561  23.89503 2.850917  21.55503 2.527393  2.339996       3.809914 
1 1 1 8  44 6  o 25.73614 2.040572  6.860185       1.018771  5.950063       1.266795  8.526534       1.714114  23.55687 2.688802  27.91541 3.070193  -4.358541      4.081145 
1 1 1 8  44 7  o 26.73212 1.873253  7.674119       0.9670735 7.687503       1.223301  7.651818       1.579141  27.00989 2.264542  26.45435 2.984654  0.5555439      3.746506 
1 1 1 8  45 0  o 30.35240 1.520039  9.117440       0.8777306 8.175673       1.078332  10.96650       1.510969  28.19058 1.930936  32.51422 2.348097  0.000000       0.000000 
1 1 1 8  45 1  o 35.51324 1.062287  12.88302       0.7371075 12.63878       1.168113  13.04462       0.9501706 35.16202 1.661044  35.86446 1.324669  -0.7024345     2.124574 
1 1 1 8  45 2  o 17.36373 1.932627  3.273263       0.6407629 4.017437       0.9098056 2.540849       0.9025887 19.60751 2.320044  15.11994 3.091533  4.487573       3.865253 
1 1 1 8  45 3  o 64.61695 1.664430  0.000000       0.000000  ?              ?         42.92014       2.151007  ?        ?         64.61695 1.664430  ?              ?        
1 1 1 8  45 4  o 64.75931 1.708658  47.52451       2.000863  35.53637       3.375707  54.01724       2.484293  57.10746 2.955575  72.41116 1.715408  -15.30369      3.417315 
1 1 1 8  45 5  o 34.65398 1.593236  12.51060       1.078259  12.19507       1.377226  13.01033       1.733196  34.25887 2.010028  35.04910 2.472527  -0.7902260     3.186472 
1 1 1 8  45 6  o 20.18479 2.486211  4.620206       0.9787470 4.089627       1.316781  5.275215       1.463061  18.70392 3.650282  21.66566 3.376452  -2.961739      4.972423 
1 1 1 8  46 0  o 92.18156 1.843848  88.02172       3.062975  88.21618       3.632453  87.54326       5.697911  93.02929 1.954237  91.33385 3.127308  0.000000       0.000000 
1 1 1 8  46 1  o 63.98182 1.180466  41.91606       1.445953  42.29921       2.425504  41.70483       1.800965  63.97329 1.895717  63.99035 1.407216  -0.1705933E-01 2.360932 
1 1 1 8  46 2  o 10.02325 2.627822  0.9827339      0.6711559 0.9588269      0.8145120 1.033297       1.184546  9.618411 3.392040  10.42809 4.014457  -0.8096828     5.255645 
1 1 1 8  46 3  o 19.31065 2.287120  4.230841       0.8446569 3.340957       1.208307  5.081253       1.181205  16.88927 3.679403  21.73203 2.717658  -4.842762      4.574240 
1 1 1 8  46 4  o 24.36338 1.653487  6.063578       0.7847251 8.399138       1.231904  4.468730       1.017984  28.26261 2.179388  20.46415 2.487236  7.798462       3.306974 
1 1 1 8  47 0  o 36.70200 2.111506  13.92905       1.539217  13.92905       1.539217  13.92905       1.539217  36.70200 2.111506  36.70200 2.111506  0.000000       0.000000 
1 1 1 8  47 1  o 13.14956 3.341980  1.941772       0.9872072 2.623536       2.081496  1.743909       1.121348  14.18370 5.360754  12.11542 3.992196  2.068278       6.683960 
1 1 1 9  0  1  o 251.9847 6.475528  637.7290       32.58692  637.7290       32.58692  637.7290       32.58692  251.9847 6.475528  251.9847 6.475528  0.000000       0.000000 
1 1 1 9  0  2  o 26.01827 0.9934880 6.965414       0.5029970 5.847365       0.7475334 7.890439       0.6799500 24.02707 1.569300  28.00948 1.218758  0.000000       0.000000 
1 1 1 9  0  3  o 120.7422 1.591750  145.7746       3.837026  141.7688       5.285344  150.2385       5.579331  118.9909 2.222634  122.4936 2.279159  0.000000       0.000000 
1 1 1 9  0  4  o 38.83715 1.513528  14.16611       0.8450403 13.72490       0.9133474 16.78925       2.227015  36.98410 1.237824  40.69020 2.762400  0.000000       0.000000 
1 1 1 9  0  5  o 289.4763 4.588352  822.8383       24.36043  884.1937       45.08420  797.5385       28.95046  296.7994 7.606132  282.1533 5.134068  0.000000       0.000000 
1 1 1 9  0  6  o 304.5000 4.786476  928.7237       27.42277  926.6941       33.54073  932.8160       47.62615  304.1382 5.518118  304.8618 7.822518  0.000000       0.000000 
1 1 1 9  0  7  o 29.88878 2.116036  8.735666       1.202072  7.467276       1.488262  11.11608       2.038824  26.88721 2.823025  32.89035 3.152931  0.000000       0.000000 
1 1 1 9  0  8  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 9  0  9  o 189.1655 3.086940  363.7169       11.12985  376.1196       13.94012  341.9101       18.48435  193.7637 3.599971  184.5673 5.015676  0.000000       0.000000 
1 1 1 9  0  10 o 107.3955 2.111656  117.0473       4.167533  119.2406       5.023990  112.2083       7.462449  109.0986 2.304791  105.6924 3.538969  0.000000       0.000000 
1 1 1 9  0  11 o 8.646669 3.846014  0.5097615      1.298691  0.8233564      1.535140  -0.2795880     2.435556  8.613455 5.144435  8.679884 5.718572  0.000000       0.000000 
1 1 1 9  0  12 o 115.7007 1.787391  134.1658       4.128134  133.4034       5.713836  134.9982       5.970760  115.3619 2.479031  116.0394 2.575552  0.000000       0.000000 
1 1 1 9  0  13 o 120.7274 2.719974  148.1360       6.455237  156.7866       8.586594  136.8922       9.789370  124.9089 3.442925  116.5458 4.211806  0.000000       0.000000 
1 1 1 9  0  14 o 16.96481 4.258276  4.613702       1.734084  6.063827       1.978798  -0.1855853     3.599873  23.22250 4.830555  10.70712 7.014087  0.000000       0.000000 
1 1 1 9  0  15 o 29.88285 4.556179  10.83196       1.924726  11.38995       2.204429  9.042158       3.948081  33.18100 3.385342  26.58470 8.460174  0.000000       0.000000 
1 1 1 9  0  16 f 70.95523 2.143855  49.80723       2.815551  48.02781       3.376638  53.86729       5.100477  69.04441 2.452025  72.86604 3.517390  0.000000       0.000000 
1 1 1 9  0  17 o 22.63755 5.305192  8.206977       2.254773  9.162694       2.454643  3.044976       5.704703  29.44043 4.343470  15.83467 9.680625  0.000000       0.000000 
1 1 1 9  0  18 o 10.47167 4.917918  0.1686460      2.085747  0.2458284      2.311658  -0.1693474     4.837471  8.903283 5.750111  12.04005 7.979970  0.000000       0.000000 
1 1 1 9  0  19 o 35.94657 9.463078  17.02484       5.864467  17.02484       5.864467  17.02484       5.864467  35.94657 9.463078  35.94657 9.463078  0.000000       0.000000 
1 1 1 9  0  20 o 15.91198 5.622068  4.489494       2.460091  5.988882       3.106054  1.965698       4.029759  19.40946 8.067632  12.41449 7.832236  0.000000       0.000000 
1 1 1 9  0  21 o 7.882051 3.917951  -1.604907      2.209162  -1.485167      3.357968  -1.696279      2.933359  8.218698 5.758575  7.545406 5.314148  0.000000       0.000000 
1 1 1 9  1  0  o 271.3171 4.310536  715.9413       21.13363  687.1644       24.80087  792.2391       40.38326  261.8465 4.739233  280.7877 7.201567  0.000000       0.000000 
1 1 1 9  1  1  o 195.7967 1.918631  384.4027       7.458417  389.8898       10.00232  377.5310       11.19351  197.3839 2.533721  194.2095 2.881812  3.174438       3.837262 
1 1 1 9  1  2  o 374.1157 3.649714  1404.987       27.06282  1412.648       35.99720  1395.028       41.04239  375.3663 4.794943  372.8652 5.503651  2.501129       7.299428 
1 1 1 9  1  3  o 122.7269 1.492767  149.3220       3.541808  145.5483       4.442804  155.9021       5.866699  120.6247 1.841582  124.8292 2.349891  -4.204514      2.985534 
1 1 1 9  1  4  o 197.7859 1.944618  391.6714       7.619514  389.4311       11.58427  393.3797       10.11566  197.2796 2.936002  198.2922 2.550697  -1.012543      3.889237 
1 1 1 9  1  5  o 330.2568 3.444818  1092.277       22.75341  1090.708       32.12845  1093.857       32.22815  330.0191 4.867665  330.4944 4.875749  -0.4752808     6.889636 
1 1 1 9  1  6  o 67.69300 1.116611  46.14803       1.499049  42.82806       2.219451  48.93303       2.032779  65.43794 1.695845  69.94806 1.453063  -4.510117      2.233222 
1 1 1 9  1  7  o 341.1444 3.087792  1164.911       21.06713  1160.318       29.66746  1169.583       29.92100  340.4669 4.356879  341.8220 4.376694  -1.355133      6.175585 
1 1 1 9  1  8  o 226.8857 2.081217  515.0996       9.443776  512.8617       13.30370  517.3727       13.40794  226.3893 2.938236  227.3822 2.948326  -0.9929352     4.162434 
1 1 1 9  1  9  o 194.5257 2.096303  378.4552       8.150149  370.0408       11.27722  387.6555       11.79211  192.2664 2.932708  196.7849 2.996193  -4.518539      4.192606 
1 1 1 9  1  10 o 140.4456 1.384776  197.3814       3.889679  196.5569       5.486686  198.2145       5.515097  140.1508 1.957423  140.7404 1.959315  -0.5896606     2.769552 
1 1 1 9  1  11 o 133.2960 1.340379  177.8386       3.573307  176.7784       5.049057  178.9025       5.057793  132.8977 1.899603  133.6942 1.891553  -0.7965240     2.680758 
1 1 1 9  1  12 o 82.00394 1.273733  67.15424       2.008171  67.91570       3.345557  66.72536       2.510802  82.35443 2.031194  81.65346 1.537475  0.7009735      2.547465 
1 1 1 9  1  13 o 143.6442 1.875894  206.9571       5.274354  206.8546       6.794010  207.1125       8.367556  143.6456 2.364852  143.6428 2.912627  0.2761841E-02  3.751789 
1 1 1 9  1  14 o 44.42233 1.546160  19.78736       1.368877  22.03598       1.962012  17.65465       1.910774  46.88653 2.092299  41.95813 2.277001  4.928402       3.092320 
1 1 1 9  1  15 o 117.5881 1.378197  138.5636       3.239899  140.3098       4.659318  136.9288       4.508235  118.3021 1.969246  116.8741 1.928671  1.427971       2.756393 
1 1 1 9  1  16 o 99.39462 1.624183  99.67090       3.114622  100.3371       3.926623  98.54065       5.114717  99.93003 1.964686  98.85920 2.586870  1.070831       3.248367 
1 1 1 9  1  17 o 16.00698 3.854988  2.536722       1.492567  1.960680       2.169921  3.054007       2.056278  14.95748 5.510002  17.05649 5.392920  -2.099008      7.709975 
1 1 1 9  1  18 o 17.38360 3.855418  3.247929       1.500279  2.816362       2.216885  3.612598       2.037835  16.56958 5.613241  18.19761 5.286636  -1.628031      7.710836 
1 1 1 9  1  19 o 31.48030 2.978253  10.48980       1.839850  11.24934       2.933401  9.997236       2.362257  32.23505 4.550018  30.72555 3.844126  1.509501       5.956507 
1 1 1 9  1  20 f 16.42791 4.252440  3.040800       1.838113  2.404255       2.517532  3.767548       2.690001  15.21912 5.853786  17.63670 6.169779  -2.417581      8.504880 
1 1 1 9  1  21 o 13.28522 3.746322  2.070554       1.503953  2.282994       2.064228  1.830199       2.195674  13.61437 5.287307  12.95607 5.308870  0.6583004      7.492644 
1 1 1 9  2  0  o 94.09665 1.798953  88.74033       3.379438  87.28737       4.725409  90.26147       4.834970  93.30750 2.536315  94.88580 2.551868  0.000000       0.000000 
1 1 1 9  2  1  o 138.2256 1.641231  191.6660       4.460727  193.8946       5.818071  188.4875       6.948141  139.2110 2.089659  137.2401 2.531381  1.970917       3.282463 
1 1 1 9  2  2  o 163.5939 1.611542  268.1935       5.230183  271.1167       6.987916  264.4702       7.886536  164.6152 2.122500  162.5725 2.425545  2.042725       3.223084 
1 1 1 9  2  3  o 53.27554 0.6471206 28.32453       0.6887787 29.88423       1.001420  26.92424       0.9488639 54.66443 0.9159703 51.88664 0.9143624 2.777790       1.294241 
1 1 1 9  2  4  o 262.4268 2.569095  690.6236       13.38105  700.3800       17.92226  678.3348       20.11417  264.5408 3.387427  260.3128 3.863461  4.228027       5.138190 
1 1 1 9  2  5  f 216.8439 3.132578  471.3222       10.86800  469.8609       24.27716  471.6884       12.15386  216.5556 5.605294  217.1321 2.798724  -0.5764923     6.265156 
1 1 1 9  2  6  o 150.3830 1.517575  225.1577       4.498352  220.2353       5.853121  232.2602       7.030842  148.3874 1.972243  152.3786 2.307030  -3.991196      3.035149 
1 1 1 9  2  7  o 175.5332 1.877358  307.9009       6.585721  300.1964       9.099680  316.3753       9.543389  173.2305 2.626467  177.8359 2.683202  -4.605408      3.754717 
1 1 1 9  2  8  o 48.73757 1.201413  23.79222       1.166849  24.18078       1.591414  23.34045       1.715962  49.16902 1.618310  48.30612 1.776134  0.8629036      2.402827 
1 1 1 9  2  9  o 91.50305 1.174139  83.54525       2.118878  85.00360       3.295146  82.51712       2.766733  92.17978 1.787347  90.82632 1.523090  1.353455       2.348279 
1 1 1 9  2  10 o 81.78953 1.515690  67.05734       2.466521  68.05926       3.336921  65.85064       3.662085  82.46774 2.023167  81.11131 2.257444  1.356430       3.031379 
1 1 1 9  2  11 o 67.18694 1.173064  45.33351       1.568452  43.28260       2.305107  47.10164       2.140301  65.76417 1.752556  68.60970 1.559766  -2.845528      2.346129 
1 1 1 9  2  12 o 137.5281 1.388574  189.3502       3.818737  191.2329       5.459640  187.5469       5.343260  138.1963 1.975321  136.8600 1.952090  1.336258       2.777148 
1 1 1 9  2  13 o 55.70956 1.451996  31.02773       1.615909  29.70259       2.220813  32.51864       2.355622  54.44897 2.039352  56.97016 2.067417  -2.521191      2.903992 
1 1 1 9  2  14 o 142.2516 1.476001  202.5219       4.194429  209.3054       6.112526  196.4853       5.766246  144.4947 2.115139  140.0086 2.059247  4.486069       2.952001 
1 1 1 9  2  15 o 98.58292 1.330673  97.30125       2.621770  100.3667       3.796318  94.50609       3.625091  100.0638 1.896949  97.10204 1.866640  2.961739       2.661345 
1 1 1 9  2  16 o 57.85342 1.494265  33.64023       1.728508  34.28051       2.479715  33.03509       2.410705  58.38709 2.123513  57.31974 2.102857  1.067348       2.988530 
1 1 1 9  2  17 o 46.43600 1.897112  21.66442       1.747751  23.21099       2.679092  20.51857       2.306034  47.84033 2.800035  45.03167 2.560458  2.808666       3.794225 
1 1 1 9  2  18 o 63.13277 1.590780  40.11423       2.003151  44.19939       2.951431  36.62529       2.727561  66.10294 2.232450  60.16259 2.266825  5.940357       3.181561 
1 1 1 9  2  19 o 33.01727 2.733245  11.52719       1.800297  11.94640       2.658898  11.17232       2.446368  33.52089 3.966031  32.51365 3.762063  1.007233       5.466491 
1 1 1 9  2  20 o 13.22993 4.058237  0.6621565      1.980594  0.7559485      2.943717  0.5845799      2.677184  13.54399 5.873754  12.91587 5.601442  0.6281261      8.116473 
1 1 1 9  2  21 o 11.20609 3.538725  0.3784753      1.620833  0.5515240      2.351389  0.2218155      2.237274  11.48145 5.098402  10.93073 4.908828  0.5507174      7.077449 
1 1 1 9  3  0  o 228.3065 3.381090  523.0427       13.37889  523.4832       15.46900  521.7350       26.65268  228.6471 3.384384  227.9659 5.854317  0.000000       0.000000 
1 1 1 9  3  1  o 159.7744 1.881334  256.4597       5.925627  261.5210       7.792862  249.5219       9.123860  161.6620 2.410233  157.8867 2.889369  3.775299       3.762669 
1 1 1 9  3  2  o 32.45469 0.6790031 10.56299       0.4395046 11.26333       0.6144462 9.829272       0.6289130 33.55939 0.9154609 31.34999 1.003051  2.209398       1.358006 
1 1 1 9  3  3  f 177.7726 1.757826  315.0572       6.157526  309.7336       8.014397  322.7273       9.619928  175.9538 2.277416  179.5914 2.678282  -3.637650      3.515653 
1 1 1 9  3  4  o 226.1227 2.056257  511.2957       9.294878  502.0219       12.90622  521.2887       13.39742  223.9951 2.880916  228.2504 2.934807  -4.255386      4.112514 
1 1 1 9  3  5  o 343.3369 3.105233  1180.113       21.32199  1173.554       29.99292  1186.813       30.31738  342.3737 4.380145  344.3002 4.402753  -1.926575      6.210467 
1 1 1 9  3  6  o 262.0133 2.889425  694.6732       14.57046  716.3112       18.42430  658.5467       23.80649  267.5542 3.443097  256.4724 4.641140  11.08179       5.778850 
1 1 1 9  3  7  f 468.7662 4.573545  2204.185       42.49694  2188.356       64.42430  2216.378       56.54343  467.2036 6.894672  470.3288 6.011053  -3.125244      9.147090 
1 1 1 9  3  8  o 194.0581 1.950050  376.3463       7.474380  373.9296       9.811062  379.6889       11.53855  193.3252 2.537451  194.7910 2.961777  -1.465805      3.900100 
1 1 1 9  3  9  o 101.7487 1.241018  103.5307       2.479703  103.3769       3.214298  103.7569       3.897204  101.6590 1.580922  101.8385 1.913424  -0.1794968     2.482036 
1 1 1 9  3  10 o 63.58916 1.488258  40.77570       1.870789  42.82117       2.501874  38.18147       2.817560  65.41624 1.912273  61.76208 2.280979  3.654160       2.976516 
1 1 1 9  3  11 o 64.34050 1.089358  41.42084       1.401782  41.15514       1.978350  41.68874       1.986512  64.13325 1.542374  64.54775 1.538793  -0.4145050     2.178716 
1 1 1 9  3  12 o 82.58051 1.111977  68.25212       1.836531  68.49506       2.604799  68.01199       2.589761  82.72655 1.574343  82.43446 1.570800  0.2920837      2.223953 
1 1 1 9  3  13 o 85.62363 1.429783  73.17619       2.421915  71.64023       3.183054  75.28805       3.732366  84.57137 1.881874  86.67589 2.153059  -2.104523      2.859566 
1 1 1 9  3  14 o 44.10711 1.541285  19.37941       1.354486  20.99226       2.026218  18.07643       1.821207  45.75344 2.214280  42.46078 2.144576  3.292660       3.082570 
1 1 1 9  3  15 o 93.32306 1.491035  86.48848       2.671491  90.41533       4.499083  84.34994       3.320177  94.90594 2.370285  91.74019 1.809554  3.165749       2.982069 
1 1 1 9  3  16 o 133.9538 1.803741  180.3556       4.602490  179.1822       5.691462  182.5729       7.823793  133.4864 2.131851  134.4212 2.910178  -0.9348145     3.607482 
1 1 1 9  3  17 o 80.22543 1.452113  64.68230       2.323182  62.79587       3.149263  66.93447       3.441043  78.96264 1.994148  81.48824 2.111374  -2.525597      2.904225 
1 1 1 9  3  18 o 15.98070 3.855645  2.562759       1.494305  3.162740       2.106243  1.954710       2.120359  17.20344 5.459962  14.75795 5.445440  2.445492       7.711291 
1 1 1 9  3  19 o 32.62784 2.981844  11.59731       1.897078  12.53377       2.498820  10.32323       2.914681  34.49663 3.621833  30.75906 4.737923  3.737570       5.963689 
1 1 1 9  3  20 o 24.56146 3.765540  7.325622       1.933188  3.503896       2.699286  11.35011       2.769966  17.13831 6.161733  31.98462 4.330153  -14.84631      7.531081 
1 1 1 9  3  21 o 12.53973 3.918797  0.9345965      1.824667  1.830469       3.174012  0.4923792      2.229991  13.80674 6.043414  11.27272 4.990492  2.534015       7.837593 
1 1 1 9  4  0  o 27.63074 1.316474  7.835157       0.6996179 8.178753       0.9012594 7.314164       1.109792  28.46336 1.593665  26.79813 2.095864  0.000000       0.000000 
1 1 1 9  4  1  o 204.2958 1.911824  419.5732       7.617885  426.3828       9.790296  409.1238       12.12781  206.4254 2.371389  202.1662 2.999466  4.259140       3.823647 
1 1 1 9  4  2  o 306.0996 3.570977  941.7523       21.49835  952.9282       28.05971  925.8676       33.45292  308.3773 4.549575  303.8220 5.505350  4.555328       7.141954 
1 1 1 9  4  3  o 162.4267 1.484438  263.9165       4.822236  263.5886       6.810649  264.2462       6.828730  162.3255 2.097837  162.5278 2.100788  -0.2022705     2.968877 
1 1 1 9  4  4  o 123.6240 1.258907  152.9444       3.081749  153.4596       4.084502  152.2636       4.695625  123.8677 1.648736  123.3804 1.902906  0.4872971      2.517813 
1 1 1 9  4  5  o 172.3861 1.716362  296.7631       5.840264  294.1540       7.648856  300.4109       9.044132  171.4837 2.230199  173.2885 2.609560  -1.804733      3.432723 
1 1 1 9  4  6  o 81.41791 1.088898  67.73557       1.705553  60.61847       2.741463  72.22967       2.178473  77.85148 1.760700  84.98434 1.281691  -7.132866      2.177796 
1 1 1 9  4  7  o 232.6960 2.299913  541.2061       10.57597  545.5877       16.29258  538.0153       13.90332  233.4986 3.488796  231.8932 2.997784  1.605392       4.599827 
1 1 1 9  4  8  o 169.1917 1.593543  286.3611       5.392114  287.2842       7.660758  285.4548       7.590924  169.4617 2.260322  168.9216 2.246878  0.5400543      3.187086 
1 1 1 9  4  9  o 112.6132 1.266495  126.4877       2.817996  129.2711       4.357691  124.4871       3.694433  113.6715 1.916791  111.5548 1.655883  2.116737       2.532990 
1 1 1 9  4  10 o 135.3710 1.534738  183.4080       4.155140  182.3974       5.862432  184.4282       5.890177  134.9962 2.171332  135.7458 2.169562  -0.7495270     3.069475 
1 1 1 9  4  11 o 109.5859 1.308217  120.5259       2.829409  118.0809       4.347204  122.3229       3.726828  108.6111 2.001271  110.5607 1.685421  -1.949646      2.616434 
1 1 1 9  4  12 o 32.22031 1.819701  10.69241       1.135409  11.89752       1.488032  9.013037       1.756601  34.46439 2.158797  29.97623 2.929990  4.488152       3.639402 
1 1 1 9  4  13 o 54.10913 1.604135  29.26417       1.675581  29.02516       2.105829  29.67663       2.766316  53.82587 1.956150  54.39239 2.542926  -0.5665131     3.208269 
1 1 1 9  4  14 o 129.8139 1.519421  167.6002       3.851554  175.2048       6.214959  162.8586       4.907561  132.1504 2.351471  127.4774 1.924875  4.673058       3.038842 
1 1 1 9  4  15 o 76.01141 1.645499  59.13713       2.367686  54.32907       3.974176  61.78271       2.947974  73.51863 2.702836  78.50420 1.877590  -4.985573      3.290998 
1 1 1 9  4  16 o 22.75539 3.384601  5.572629       1.486292  6.090741       2.002909  4.937684       2.217266  24.05917 4.319315  21.45161 5.212063  2.607561       6.769201 
1 1 1 9  4  17 o 40.95409 2.019212  16.95365       1.643477  16.47028       2.191022  17.57549       2.485114  40.31712 2.717234  41.59105 2.987559  -1.273926      4.038424 
1 1 1 9  4  18 o 59.98700 1.543771  36.40160       1.851643  35.68651       2.629252  37.10523       2.608113  59.39299 2.213436  60.58100 2.152583  -1.188011      3.087542 
1 1 1 9  4  19 o 30.36848 2.954003  9.675336       1.755918  8.915180       2.230910  10.91298       2.846619  28.98852 3.847920  31.74844 4.483085  -2.759920      5.908006 
1 1 1 9  4  20 o 25.59061 3.837862  7.838103       1.888323  7.562538       2.500323  8.203947       2.880919  25.29643 5.120921  25.88480 5.717770  -0.5883656     7.675723 
1 1 1 9  4  21 o 12.36032 3.777963  0.8058780      1.830986  -1.239967      2.799120  2.335968       2.420714  10.68144 5.027163  14.03920 5.640892  -3.357761      7.555926 
1 1 1 9  5  0  o 75.35535 1.292944  57.38335       1.871080  58.74229       2.358900  55.07774       3.072576  76.59209 1.541302  74.11860 2.076344  0.000000       0.000000 
1 1 1 9  5  1  o 108.8947 1.668922  118.6151       3.634735  118.6151       3.634735  ?              ?         108.8947 1.668922  ?        ?         ?              ?        
1 1 1 9  5  2  o 255.7396 2.499886  654.2823       12.63822  651.5690       16.63735  657.9839       19.43276  255.1350 3.260500  256.3442 3.790364  -1.209274      4.999772 
1 1 1 9  5  3  o 278.0493 2.718469  771.5237       14.89643  759.9703       19.40491  788.1019       23.24465  275.5475 3.521154  280.5511 4.142676  -5.003540      5.436938 
1 1 1 9  5  4  o 154.0658 1.418513  237.2290       4.368153  232.2158       6.049539  242.6900       6.313941  152.3670 1.985186  155.7646 2.026757  -3.397568      2.837025 
1 1 1 9  5  5  o 30.43842 1.524842  8.494718       0.6726599 8.177284       0.7258347 10.42614       1.790399  28.59460 1.269182  32.28225 2.773040  -3.687649      3.049684 
1 1 1 9  5  6  f 106.5679 1.361440  114.3869       2.857204  108.7020       4.384466  118.5831       3.766880  104.2484 2.102895  108.8875 1.729712  -4.639114      2.722879 
1 1 1 9  5  7  f 345.6258 3.381787  1196.120       23.13672  1196.906       35.34676  1195.531       30.60386  345.6912 5.112477  345.5605 4.428148  0.1306763      6.763573 
1 1 1 9  5  8  o 65.89301 1.512545  44.53594       1.934802  32.98758       2.784632  55.31477       2.690255  57.42163 2.424724  74.36440 1.808833  -16.94276      3.025089 
1 1 1 9  5  9  o 22.03719 2.176474  4.848872       0.9574348 4.452802       1.319081  5.289869       1.391884  21.08830 3.127519  22.98607 3.027670  -1.897764      4.352949 
1 1 1 9  5  10 o 227.1911 2.412733  517.2841       10.96303  517.1296       15.50704  517.4386       15.50110  227.1570 3.413286  227.2253 3.410954  -0.6820679E-01 4.825467 
1 1 1 9  5  11 o 121.3170 1.264086  147.1764       3.065080  150.4200       4.432432  144.2039       4.243119  122.5958 1.807742  120.0381 1.767405  2.557701       2.528172 
1 1 1 9  5  12 o 73.66206 1.139494  54.29625       1.678216  56.26602       2.394326  52.39402       2.352926  74.97556 1.596738  72.34857 1.626104  2.626991       2.278988 
1 1 1 9  5  13 o 80.85027 1.228731  65.56528       1.970168  64.67426       2.975250  66.26111       2.629205  80.35217 1.851381  81.34837 1.616016  -0.9961929     2.457462 
1 1 1 9  5  14 o 126.9254 1.560565  161.5718       3.960939  157.9724       5.586832  165.2095       5.616512  125.5009 2.225813  128.3499 2.187968  -2.848991      3.121130 
1 1 1 9  5  15 o 95.28732 1.299415  91.03300       2.476034  89.32795       3.501225  92.73886       3.502056  94.39245 1.854611  96.18220 1.820532  -1.789749      2.598830 
1 1 1 9  5  16 o 76.18233 1.463291  58.30897       2.217640  58.08271       2.983460  58.58833       3.315130  76.03693 1.961849  76.32772 2.171642  -0.2907867     2.926582 
1 1 1 9  5  17 o 88.68874 1.562473  79.28432       2.765827  80.45410       4.055410  78.26704       3.781845  89.27770 2.271233  88.09976 2.146342  1.177940       3.124946 
1 1 1 9  5  18 o 16.92702 4.379141  2.823057       1.900306  0.7370259      3.805495  3.516025       2.193347  15.87770 6.776663  17.97634 5.548363  -2.098638      8.758282 
1 1 1 9  5  19 o 55.89205 1.774869  32.11938       1.977813  32.93624       2.714675  31.19526       2.887408  56.71595 2.393220  55.06815 2.621669  1.647804       3.549739 
1 1 1 9  5  20 o 25.33893 3.738979  7.868825       1.858925  9.716228       2.525380  5.684011       2.746332  29.57282 4.269766  21.10504 6.139132  8.467779       7.477958 
1 1 1 9  5  21 o 25.85921 3.964894  9.034394       1.952552  7.933072       3.270771  9.644192       2.433804  23.01655 6.701167  28.70188 4.239799  -5.685324      7.929788 
1 1 1 9  6  0  o 20.17940 1.996616  4.295969       0.7378842 5.398865       1.080229  3.331193       1.010326  22.85807 2.410558  17.50073 3.183570  0.000000       0.000000 
1 1 1 9  6  1  o 229.0115 2.452258  524.8732       10.15658  524.6288       12.02356  525.4820       18.97705  228.9737 2.625534  229.0494 4.142566  -0.7575989E-01 4.904517 
1 1 1 9  6  2  o 196.0266 1.927422  384.9856       7.490272  388.2636       9.977701  380.7529       11.33787  196.9921 2.532513  195.0611 2.906235  1.930954       3.854845 
1 1 1 9  6  3  o 84.88423 0.9598994 71.22121       1.613523  77.87085       2.500906  66.47959       2.111845  88.23824 1.417133  81.53021 1.295130  6.708031       1.919799 
1 1 1 9  6  4  o 72.68631 0.8195222 52.76441       1.182145  53.41591       1.791618  52.26208       1.573206  73.08277 1.225746  72.28986 1.088124  0.7929153      1.639044 
1 1 1 9  6  5  o 69.48454 0.9498745 48.28510       1.320019  48.03175       1.862196  48.54096       1.871415  69.30135 1.343550  69.66772 1.343101  -0.3663788     1.899749 
1 1 1 9  6  6  o 252.9141 2.480583  640.8179       12.44456  633.9720       18.79208  646.1652       16.60810  251.6992 3.733045  254.1291 3.267650  -2.429901      4.961165 
1 1 1 9  6  7  o 235.7749 2.336026  553.2494       10.82802  540.2832       13.99897  572.5600       17.08396  232.3695 3.012222  239.1803 3.571356  -6.810822      4.672051 
1 1 1 9  6  8  o 230.6463 2.125516  532.3608       9.804542  529.7299       13.79971  535.0427       13.93268  230.0713 2.999006  231.2213 3.012845  -1.150024      4.251032 
1 1 1 9  6  9  f 119.8886 1.397928  143.8217       3.351427  143.1175       4.773762  144.5061       4.706227  119.5986 1.995744  120.1786 1.958013  -0.5800552     2.795855 
1 1 1 9  6  10 o 88.16640 1.211752  77.76417       2.135867  78.23147       3.068194  77.32480       2.975101  88.42271 1.734958  87.91009 1.692127  0.5126266      2.423505 
1 1 1 9  6  11 o 110.0402 1.197490  121.1797       2.635409  120.9335       3.733965  121.4240       3.720134  109.9286 1.698359  110.1518 1.688640  -0.2231445     2.394980 
1 1 1 9  6  12 o 151.1904 1.483966  228.9383       4.486741  230.9843       6.402271  226.9636       6.289648  151.8530 2.108049  150.5278 2.089198  1.325150       2.967932 
1 1 1 9  6  13 o 55.16886 1.320812  30.51129       1.454993  30.08924       2.110562  30.89353       2.008566  54.80197 1.925626  55.53574 1.808354  -0.7337723     2.641625 
1 1 1 9  6  14 o 45.26190 1.590734  20.61112       1.432062  23.20198       2.032060  18.05475       2.018490  48.10448 2.112132  42.41933 2.379211  5.685146       3.181469 
1 1 1 9  6  15 o 53.00819 1.555099  28.27572       1.644514  29.87173       2.293402  26.58654       2.359390  54.56042 2.101708  51.45597 2.292630  3.104450       3.110198 
1 1 1 9  6  16 o 45.99448 1.734030  21.28665       1.591359  21.57109       2.338763  21.04141       2.171569  46.27027 2.527285  45.71869 2.374925  0.5515823      3.468060 
1 1 1 9  6  17 o 40.56522 2.733999  16.85772       1.999291  16.78265       2.363213  17.04675       3.749787  40.64669 2.907018  40.48376 4.631225  0.1629333      5.467998 
1 1 1 9  6  18 o 39.27251 2.194917  15.90110       1.711555  16.83390       2.332570  14.81305       2.519197  40.59637 2.872880  37.94865 3.319218  2.647717       4.389834 
1 1 1 9  6  19 o 19.61812 4.038397  4.282640       1.696522  3.026674       2.202827  6.113658       2.659731  16.50791 5.595416  22.72833 5.824597  -6.220419      8.076795 
1 1 1 9  6  20 o 34.72052 4.191642  17.62364       2.228908  20.48375       2.587491  9.396379       4.388489  44.09027 2.934311  25.35077 7.852979  18.73950       8.383285 
1 1 1 9  6  21 o 17.35072 3.489813  3.655273       1.800023  -2.001277      2.848928  7.413790       2.322277  10.32575 4.934812  24.37570 4.935869  -14.04995      6.979625 
1 1 1 9  7  0  o 207.3993 2.663679  430.8344       11.04076  430.7135       15.61907  430.9551       15.60892  207.3701 3.768770  207.4286 3.765251  0.000000       0.000000 
1 1 1 9  7  1  o 77.53442 0.9847680 60.12071       1.527068  60.12071       1.527068  ?              ?         77.53442 0.9847680 ?        ?         ?              ?        
1 1 1 9  7  2  f 36.77083 0.7807201 13.61199       0.5354930 13.77489       0.6511986 13.27177       0.9410682 37.11348 0.8773075 36.42818 1.291676  0.6852989      1.561440 
1 1 1 9  7  3  o 232.9105 2.289910  542.3749       10.54230  539.7647       13.87227  545.9432       16.21955  232.2599 2.986367  233.5612 3.472226  -1.301300      4.579819 
1 1 1 9  7  4  o 72.23254 0.7708019 52.08717       1.112488  50.03024       1.533362  54.37328       1.616522  70.72954 1.083961  73.73556 1.096161  -3.006020      1.541604 
1 1 1 9  7  5  o 238.7659 2.790048  573.2444       13.17111  589.5978       17.50163  551.8864       20.00111  242.7282 3.605191  234.8036 4.259115  7.924591       5.580096 
1 1 1 9  7  6  o 294.7393 3.091534  868.7988       18.21128  850.5150       25.19582  888.7995       26.35235  291.4984 4.321777  297.9802 4.421830  -6.481842      6.183069 
1 1 1 9  7  7  o 108.5677 1.522012  115.1462       3.085750  125.5572       5.556616  110.5039       3.710481  112.0266 2.480042  105.1087 1.765069  6.917992       3.044023 
1 1 1 9  7  8  o 151.9620 1.451178  231.0116       4.410294  231.6723       6.269681  230.3645       6.205018  152.1769 2.059998  151.7472 2.044525  0.4296722      2.902356 
1 1 1 9  7  9  o 121.8391 1.407563  148.5376       3.429915  148.6181       4.856772  148.4576       4.844517  121.8720 1.992571  121.8063 1.988615  0.6568909E-01  2.815125 
1 1 1 9  7  10 o 199.3649 2.635157  398.5149       10.50487  402.6605       15.04268  394.5688       14.67634  200.3725 3.753680  198.3572 3.699473  2.015244       5.270315 
1 1 1 9  7  11 o 80.71898 1.264358  65.21950       2.040112  65.02271       2.930040  65.40467       2.842269  80.59959 1.817652  80.83837 1.757995  -0.2387848     2.528716 
1 1 1 9  7  12 o 169.3621 1.627004  287.4300       5.510940  287.4702       7.819219  287.3903       7.768323  169.3727 2.308287  169.3514 2.293551  0.2130127E-01  3.254008 
1 1 1 9  7  13 o 38.82795 1.609023  15.02011       1.244866  16.23979       1.861166  14.03270       1.674591  40.24358 2.312376  37.41232 2.238021  2.831268       3.218046 
1 1 1 9  7  14 o 56.33360 1.712893  31.18780       1.828711  33.87384       3.194175  29.87811       2.230421  58.07291 2.750142  54.59428 2.042724  3.478626       3.425785 
1 1 1 9  7  15 o 58.81951 1.528521  34.70599       1.782445  34.57147       2.367401  34.88206       2.708385  58.70220 2.016450  58.93682 2.297702  -0.2346230     3.057042 
1 1 1 9  7  16 o 73.08582 1.356389  53.65195       1.982394  53.53176       2.824846  53.76858       2.782687  73.00240 1.934763  73.16924 1.901542  -0.1668396     2.712779 
1 1 1 9  7  17 o 22.90135 3.905311  6.693804       1.807743  8.277640       2.104278  2.232044       3.531840  28.39955 3.704774  17.40315 6.876078  10.99640       7.810621 
1 1 1 9  7  18 o 36.09147 2.225367  13.27354       1.598074  11.61975       2.157943  15.28198       2.378097  33.60340 3.210900  38.57954 3.082070  -4.976135      4.450735 
1 1 1 9  7  19 o 29.41245 3.174822  9.303483       1.767248  6.594013       2.345199  12.86379       2.688324  24.05178 5.037433  34.77311 3.865521  -10.72133      6.349644 
1 1 1 9  7  20 o 14.96884 4.443009  1.366851       1.963647  0.5349937      2.256649  3.960803       3.984929  11.97471 5.167263  17.96298 7.229158  -5.988272      8.886019 
1 1 1 9  7  21 o 14.90572 4.372396  2.077995       2.181186  0.1791672      2.816337  4.924026       3.447955  11.96041 5.430057  17.85102 6.854625  -5.890610      8.744793 
1 1 1 9  8  0  o 61.42559 1.318467  37.79231       1.615299  39.10918       2.339293  36.59223       2.233157  62.44868 1.876708  60.40250 1.852400  0.000000       0.000000 
1 1 1 9  8  1  o 95.95636 1.068236  91.80276       1.865832  91.39742       2.216365  92.78890       3.457025  95.59723 1.159220  96.31549 1.794636  -0.7182617     2.136472 
1 1 1 9  8  2  f 186.9148 2.214720  344.9047       7.970136  366.6746       13.38575  332.9477       9.920323  191.4073 3.496667  182.4223 2.719054  8.984940       4.429440 
1 1 1 9  8  3  o 311.2785 4.598166  972.3497       24.82609  969.8574       49.49035  973.1875       28.69805  310.8054 7.961630  311.7516 4.602711  -0.9461365     9.196331 
1 1 1 9  8  4  o 213.2113 2.094523  455.2647       8.851359  451.5042       13.42000  458.1604       11.77594  212.4237 3.158782  213.9990 2.751401  -1.575287      4.189046 
1 1 1 9  8  5  o 29.32756 1.328585  10.21728       0.6463729 5.178128       1.097795  12.89122       0.7996848 22.75196 2.412529  35.90316 1.113669  -13.15120      2.657170 
1 1 1 9  8  6  o 433.2592 4.522680  1880.951       39.18635  1867.281       54.97987  1895.066       55.86649  431.6634 6.368374  434.8549 6.423578  -3.191589      9.045361 
1 1 1 9  8  7  o 189.9724 2.041123  361.1128       7.754774  362.6045       11.02952  359.6545       10.90535  190.3599 2.897017  189.5848 2.876113  0.7750244      4.082246 
1 1 1 9  8  8  o 116.0085 1.183004  134.6126       2.743558  134.9009       3.940972  134.3415       3.821729  116.1285 1.696815  115.8884 1.648883  0.2400360      2.366009 
1 1 1 9  8  9  o 144.6770 1.623320  209.1516       4.688756  215.0236       6.875315  204.0463       6.410830  146.5694 2.345412  142.7846 2.244931  3.784805       3.246640 
1 1 1 9  8  10 o 66.57721 1.201774  44.09413       1.569210  43.07222       2.018461  45.65539       2.494888  65.61180 1.538184  67.54261 1.846899  -1.930809      2.403549 
1 1 1 9  8  11 o 103.6893 1.548467  104.0407       2.969095  117.1433       5.481460  98.60023       3.532126  108.1282 2.534705  99.25033 1.779403  8.877853       3.096934 
1 1 1 9  8  12 o 94.50717 1.286623  87.36413       2.322570  96.29874       4.001490  82.82485       2.852184  98.05068 2.040521  90.96366 1.567760  7.087021       2.573247 
1 1 1 9  8  13 o 112.0057 1.395166  126.6108       3.085313  119.3990       4.679242  132.1578       4.103759  109.1437 2.143615  114.8677 1.786299  -5.723999      2.790331 
1 1 1 9  8  14 o 86.94336 1.215602  75.54423       2.106034  77.71451       3.133231  73.75558       2.844432  88.07448 1.778739  85.81225 1.657358  2.262230       2.431203 
1 1 1 9  8  15 o 77.69188 1.466586  60.27574       2.186138  61.58941       3.667615  59.55177       2.722681  78.30909 2.341756  77.07466 1.766262  1.234428       2.933173 
1 1 1 9  8  16 o 106.8695 1.367076  114.5251       2.918661  119.5415       4.253339  110.0608       4.012410  109.0726 1.949774  104.6665 1.916760  4.406143       2.734152 
1 1 1 9  8  17 o 36.80531 2.122327  13.63425       1.541571  12.92496       2.001690  14.66816       2.416704  35.68136 2.804952  37.92927 3.185803  -2.247913      4.244655 
1 1 1 9  8  18 o 15.19383 3.836058  2.113121       1.506695  1.135443       2.029456  3.313761       2.248993  12.98354 5.186199  17.40413 5.653735  -4.420588      7.672117 
1 1 1 9  8  19 o 15.02787 3.987771  2.194194       1.597347  2.110637       2.050581  2.323141       2.547368  14.56161 5.357103  15.49412 5.908528  -0.9325104     7.975541 
1 1 1 9  8  20 o 20.17241 4.479068  5.397191       2.012248  5.135135       3.090506  5.590044       2.651229  19.55465 6.627611  20.79017 6.026856  -1.235518      8.958137 
1 1 1 9  8  21 o 29.22427 3.419370  8.509427       1.874613  2.904580       2.230507  21.99102       3.459333  14.89670 5.567356  43.55184 3.971511  -28.65514      6.838739 
1 1 1 9  9  0  o 25.27518 1.134734  6.401744       0.5633078 6.038609       0.7383824 6.907370       0.8712879 24.43109 1.523367  26.11927 1.682212  0.000000       0.000000 
1 1 1 9  9  1  o 129.1666 2.385863  166.9043       6.163476  166.9043       6.163476  ?              ?         129.1666 2.385863  ?        ?         ?              ?        
1 1 1 9  9  2  o 102.4852 1.274097  101.9870       2.480402  95.82634       3.021974  114.7065       4.342194  97.88344 1.543659  107.0870 2.027415  -9.203545      2.548194 
1 1 1 9  9  3  o 471.1018 5.517501  2213.406       50.49062  2286.368       82.42065  2169.577       63.88017  477.0812 8.638010  465.1224 6.867028  11.95883       11.03500 
1 1 1 9  9  4  o 296.2841 3.471529  877.2630       20.09990  887.4230       32.12644  870.7278       25.76566  297.6484 5.396710  294.9199 4.368246  2.728455       6.943058 
1 1 1 9  9  5  o 97.52314 1.192014  95.12389       2.203906  95.12912       2.714429  95.11379       3.775328  97.52933 1.391596  97.51695 1.935729  0.1237488E-01  2.384028 
1 1 1 9  9  6  o 409.7877 4.275429  1682.318       35.03240  1661.033       48.91786  1704.728       50.19334  407.1331 6.007600  412.4423 6.084893  -5.309174      8.550858 
1 1 1 9  9  7  o 277.5422 2.523946  770.9458       14.00872  764.2740       19.64882  777.8431       19.97792  276.3222 3.555418  278.7623 3.583326  -2.440063      5.047892 
1 1 1 9  9  8  o 56.21502 1.032748  31.57973       1.158411  32.02799       1.702600  31.19336       1.580668  56.58567 1.504445  55.84437 1.415244  0.7413025      2.065495 
1 1 1 9  9  9  o 202.2337 1.876119  409.4786       7.588067  411.0812       10.78022  407.9049       10.68274  202.6252 2.660136  201.8422 2.646310  0.7830353      3.752237 
1 1 1 9  9  10 o 164.5158 1.568851  270.9395       5.161304  273.6158       7.373224  268.3681       7.227336  165.3112 2.230103  163.7204 2.207219  1.590866       3.137703 
1 1 1 9  9  11 o 89.68476 1.094013  80.36401       1.960075  77.91905       2.694661  83.11115       2.856328  88.23941 1.526903  91.13011 1.567171  -2.890701      2.188026 
1 1 1 9  9  12 o 28.77899 1.826270  8.312021       1.046016  8.381503       1.414368  8.228137       1.554061  28.91586 2.445661  28.64212 2.712894  0.2737408      3.652540 
1 1 1 9  9  13 o 88.67049 1.246546  78.49102       2.184343  80.35853       3.376494  77.14693       2.864515  89.56493 1.884942  87.77605 1.631718  1.788887       2.493093 
1 1 1 9  9  14 o 23.27349 3.407743  5.632480       1.448343  5.688961       1.736996  5.503622       2.623639  23.75532 3.656015  22.79167 5.751904  0.9636517      6.815486 
1 1 1 9  9  15 o 95.26260 1.291327  90.98672       2.459401  91.40916       3.529888  90.58819       3.428562  95.47425 1.848607  95.05095 1.803539  0.4233017      2.582654 
1 1 1 9  9  16 o 56.11246 1.535756  31.69343       1.722078  31.60118       2.385856  31.79375       2.488135  56.03456 2.128915  56.19035 2.214024  -0.1557846     3.071511 
1 1 1 9  9  17 o 83.85818 1.705966  71.35536       2.747868  70.24915       4.552410  71.98941       3.446546  83.21106 2.735460  84.50530 2.039248  -1.294243      3.411931 
1 1 1 9  9  18 o 23.55658 3.324871  6.153318       1.507984  6.390163       2.063062  5.881607       2.209703  24.17426 4.432405  22.93890 4.957101  1.235365       6.649742 
1 1 1 9  9  19 o 13.35476 3.965529  0.8789077      1.796845  1.347394       2.353021  0.2235584      2.783002  13.69145 5.536445  13.01808 5.678862  0.6733704      7.931059 
1 1 1 9  9  20 f 20.33295 4.488293  5.738265       2.034816  4.756058       3.597353  6.200377       2.467489  18.54088 7.035692  22.12502 5.574777  -3.584145      8.976586 
1 1 1 9  9  21 o 17.52366 6.664338  0.000000       0.000000  ?              ?         4.884056       3.233509  ?        ?         17.52366 6.664338  ?              ?        
1 1 1 9  10 0  o 48.33119 1.058708  23.30569       0.9450451 23.10786       1.136190  23.74981       1.702399  48.02579 1.184494  48.63660 1.755113  0.000000       0.000000 
1 1 1 9  10 1  f 261.8232 3.055088  686.7946       15.69518  688.7748       20.33236  683.8748       24.68935  262.3206 3.875478  261.3257 4.723866  0.9949646      6.110175 
1 1 1 9  10 2  o 324.1098 4.142882  1052.675       26.85492  1051.405       37.92930  1053.952       38.02806  323.9143 5.854837  324.3054 5.863001  -0.3910828     8.285765 
1 1 1 9  10 3  o 38.29932 1.386448  14.69662       1.060183  13.93238       1.514967  15.43009       1.484158  37.32159 2.029613  39.27703 1.889346  -1.955441      2.772896 
1 1 1 9  10 4  o 215.1316 2.781789  458.6444       11.88189  427.7567       15.69867  500.0688       18.18018  206.7416 3.796688  223.5215 4.066762  -16.77991      5.563578 
1 1 1 9  10 5  f 125.6975 1.302471  158.5196       3.263832  146.5337       4.671395  169.9510       4.562059  121.0397 1.929695  130.3552 1.749857  -9.315445      2.604942 
1 1 1 9  10 6  o 365.2824 3.302883  1336.291       24.12934  1331.655       34.01194  1340.989       34.23725  364.6453 4.663702  365.9194 4.678250  -1.274109      6.605766 
1 1 1 9  10 7  o 193.9153 1.936956  375.5240       7.418615  371.6780       9.728719  380.8675       11.46739  192.7402 2.523791  195.0905 2.938991  -2.350357      3.873911 
1 1 1 9  10 8  o 52.87486 1.044779  27.97375       1.104463  27.55321       1.575331  28.38030       1.548899  52.48367 1.500782  53.26604 1.453928  -0.7823639     2.089558 
1 1 1 9  10 9  o 33.56020 1.871818  12.45589       1.101461  8.604239       1.932606  14.30892       1.340483  29.30406 3.297506  37.81635 1.772360  -8.512293      3.743635 
1 1 1 9  10 10 o 179.0494 1.825736  319.9920       6.447471  314.4907       8.411273  327.8294       10.03948  177.2133 2.373206  180.8854 2.775093  -3.672089      3.651472 
1 1 1 9  10 11 o 160.1590 1.546009  256.6463       4.948902  249.9885       6.848943  263.9204       7.158955  157.9898 2.167527  162.3282 2.205086  -4.338409      3.092019 
1 1 1 9  10 12 o 89.75810 1.205811  80.67668       2.155324  80.80975       2.917346  80.51675       3.198147  89.84470 1.623549  89.67149 1.783257  0.1732101      2.411621 
1 1 1 9  10 13 o 67.48479 1.240789  45.59153       1.673682  43.41643       2.342815  47.85860       2.391834  65.84023 1.779167  69.12936 1.729970  -3.289139      2.481578 
1 1 1 9  10 14 o 61.30247 1.898170  37.10672       2.124164  36.20810       2.517219  39.32927       3.958756  60.08983 2.094547  62.51511 3.166240  -2.425278      3.796340 
1 1 1 9  10 15 o 42.57806 1.764102  18.19032       1.500212  19.47964       2.182187  17.03483       2.065833  44.00661 2.479386  41.14952 2.510154  2.857098       3.528205 
1 1 1 9  10 16 o 9.604755 3.096093  -1.378719      1.367957  -0.1925788     1.813928  -2.942908      2.083035  10.59244 4.602519  8.617076 4.142460  1.975360       6.192185 
1 1 1 9  10 17 o 35.47256 2.157003  12.82311       1.515481  12.82100       2.009442  12.82589       2.307834  35.51573 2.828946  35.42940 3.256948  0.8633041E-01  4.314006 
1 1 1 9  10 18 o 34.80421 2.322627  12.48387       1.601719  10.31660       2.180319  15.02474       2.360774  31.47322 3.463768  38.13520 3.095269  -6.661978      4.645254 
1 1 1 9  10 19 o 14.74223 4.035318  1.723312       1.724970  0.6822187      2.288221  3.093753       2.625327  12.60691 5.312158  16.87756 6.075866  -4.270644      8.070636 
1 1 1 9  10 20 o 17.64851 4.464486  4.326416       2.157350  1.922959       3.701292  5.563076       2.654972  14.99921 6.546036  20.29781 6.072557  -5.298602      8.928971 
1 1 1 9  10 21 o 32.05416 3.512637  12.36931       2.050072  7.049418       2.648074  20.32747       3.238804  22.29123 5.861533  41.81709 3.872584  -19.52585      7.025274 
1 1 1 9  11 0  o 52.56987 1.220313  27.75511       1.278641  28.57333       1.786056  26.89488       1.831336  53.37287 1.676828  51.76688 1.773388  0.000000       0.000000 
1 1 1 9  11 1  o 100.4671 0.9828557 101.0576       1.923315  101.4335       2.457787  100.4639       3.089159  100.7097 1.220234  100.2245 1.541120  0.4851837      1.965711 
1 1 1 9  11 2  o 129.2191 1.552363  167.8378       3.975338  173.7639       5.331172  160.4158       5.966231  131.8036 2.022392  126.6347 2.355686  5.168953       3.104727 
1 1 1 9  11 3  o 266.3755 3.119466  709.0507       16.24364  704.3119       20.83886  716.3884       25.93103  265.2736 3.927806  267.4774 4.847331  -2.203888      6.238932 
1 1 1 9  11 4  o 225.7264 2.376379  509.3172       10.71999  522.0568       15.53202  497.7281       14.81416  228.4178 3.399915  223.0350 3.321039  5.382782       4.752759 
1 1 1 9  11 5  o 267.7586 2.431152  717.1102       13.01488  728.0479       18.69849  706.8315       18.12646  269.7369 3.466062  265.7803 3.410046  3.956604       4.862304 
1 1 1 9  11 6  o 210.2364 1.931521  442.0272       8.117992  449.3756       11.68823  435.1788       11.28361  211.9225 2.757666  208.5503 2.705249  3.372131       3.863042 
1 1 1 9  11 7  o 159.5815 1.505009  254.7738       4.803415  255.3191       6.804125  254.2321       6.782037  159.7516 2.129595  159.4113 2.127213  0.3403168      3.010019 
1 1 1 9  11 8  o 97.63084 1.391204  95.96732       2.667635  92.06977       4.141705  98.73058       3.487338  95.92061 2.158923  99.34109 1.755234  -3.420479      2.782408 
1 1 1 9  11 9  o 47.45961 1.092838  22.54671       1.035207  22.33437       1.509146  22.73541       1.422684  47.24771 1.597057  47.67150 1.492175  -0.4237862     2.185676 
1 1 1 9  11 10 o 63.14245 1.057247  39.86689       1.334217  40.52766       1.929230  39.26112       1.847178  63.64314 1.515662  62.64175 1.474398  1.001385       2.114493 
1 1 1 9  11 11 o 94.18092 1.312928  88.85820       2.455703  88.37358       3.693131  89.24231       3.287868  93.94375 1.965608  94.41809 1.741122  -0.4743423     2.625856 
1 1 1 9  11 12 o 21.58661 2.867749  4.859214       1.181936  5.163275       1.533592  4.414402       1.854887  22.66432 3.383275  20.50891 4.631349  2.155407       5.735498 
1 1 1 9  11 13 o 117.7799 1.519436  139.8454       3.460135  135.9244       5.629238  142.2265       4.386677  116.4074 2.417903  119.1524 1.840784  -2.744972      3.038872 
1 1 1 9  11 14 f 19.83022 3.034250  4.318533       1.250906  6.646157       1.709365  1.634855       1.835454  25.68970 3.326946  13.97073 5.075246  11.71897       6.068501 
1 1 1 9  11 15 o 27.76895 2.618650  7.958972       1.426977  8.712489       1.905788  6.997453       2.152818  29.33900 3.247875  26.19890 4.108604  3.140099       5.237300 
1 1 1 9  11 16 o 27.57800 2.572034  7.849766       1.404910  8.274752       1.894897  7.330968       2.093618  28.46771 3.328152  26.68830 3.922352  1.779411       5.144069 
1 1 1 9  11 17 o 49.72660 1.769515  25.41431       1.728048  27.33580       2.295208  22.89974       2.625646  52.00235 2.206831  47.45085 2.766700  4.551498       3.539030 
1 1 1 9  11 18 o 33.80312 2.574612  11.62497       1.679631  10.75330       2.084763  13.23743       2.835468  32.20558 3.236649  35.40067 4.004824  -3.195087      5.149224 
1 1 1 9  11 19 o 34.32017 2.589291  12.38639       1.755381  11.90379       2.291877  13.07125       2.730230  33.64750 3.405717  34.99283 3.901127  -1.345333      5.178581 
1 1 1 9  11 20 o 31.07575 4.384616  12.72915       2.668223  9.739270       3.662920  16.10922       3.894601  26.04255 6.914956  36.10894 5.392848  -10.06639      8.769232 
1 1 1 9  11 21 o 12.09189 3.902035  -0.7747492E-01 2.203131  -2.495884      3.214225  2.065572       3.025710  10.39724 5.030203  13.78654 5.966621  -3.389301      7.804070 
1 1 1 9  12 0  o 91.01643 1.736730  82.02967       3.122828  76.60639       4.077618  89.72259       4.856473  87.42463 2.335766  94.60824 2.570821  0.000000       0.000000 
1 1 1 9  12 1  o 71.57469 0.7047251 51.32020       1.007015  53.34354       1.401980  49.16373       1.447373  73.03471 0.9598038 70.11469 1.032147  2.920021       1.409450 
1 1 1 9  12 2  o 431.2427 6.414127  1844.733       47.01849  1823.911       53.67832  1913.371       97.46046  426.5971 6.291453  435.8883 11.17952  -9.291199      12.82825 
1 1 1 9  12 3  o 90.20731 1.629692  70.69097       2.410676  63.86637       2.667889  101.0523       5.627160  79.91058 1.669297  100.5040 2.799470  -20.59344      3.259384 
1 1 1 9  12 4  o 161.6348 1.962746  256.5193       6.072989  277.7838       10.37571  245.4382       7.490022  166.6276 3.113442  156.6420 2.390809  9.985596       3.925492 
1 1 1 9  12 5  o 43.93594 0.8445024 19.37921       0.7385635 18.38549       1.081436  20.24784       1.011083  42.87611 1.261117  44.99578 1.123531  -2.119663      1.689005 
1 1 1 9  12 6  o 157.8344 1.478462  248.9794       4.663267  254.3951       6.758395  244.0580       6.442639  159.4705 2.119012  156.1983 2.062327  3.272171       2.956925 
1 1 1 9  12 7  o 212.1011 2.111466  451.3773       8.896833  459.9305       11.97422  440.8365       13.29290  214.3630 2.792976  209.8391 3.167402  4.523895       4.222931 
1 1 1 9  12 8  o 137.5487 1.640316  189.4174       4.243987  189.2185       7.383939  189.5156       5.186203  137.4737 2.685583  137.6237 1.884197  -0.1500702     3.280633 
1 1 1 9  12 9  o 35.40777 1.797958  14.16395       1.095009  9.087935       1.929238  16.57639       1.330003  30.11308 3.203322  40.70246 1.633811  -10.58938      3.595916 
1 1 1 9  12 10 o 141.9138 1.510458  201.3466       4.231646  199.8016       5.545520  203.5004       6.547392  141.2769 1.962643  142.5509 2.296511  -1.274002      3.020916 
1 1 1 9  12 11 o 184.5355 1.741161  341.3195       6.425863  341.6363       9.130375  341.0087       9.045308  184.6186 2.472767  184.4525 2.451935  0.1660614      3.482321 
1 1 1 9  12 12 o 122.6435 1.401096  150.1367       3.394830  147.1588       4.445789  154.3017       5.257734  121.2075 1.833959  124.0795 2.118696  -2.872017      2.802192 
1 1 1 9  12 13 o 26.93031 2.354441  7.266182       1.264722  6.599099       1.727883  8.036001       1.856174  25.60271 3.374414  28.25791 3.284343  -2.655203      4.708883 
1 1 1 9  12 14 o 54.32861 1.653525  30.01765       1.700579  30.89693       2.107981  28.37881       2.877872  55.51727 1.898491  53.13995 2.707824  2.377323       3.307050 
1 1 1 9  12 15 o 59.65543 1.391244  35.75901       1.659443  35.79560       2.320267  35.72071       2.374278  59.69010 1.943594  59.62076 1.991150  0.6933975E-01  2.782488 
1 1 1 9  12 16 o 15.28396 4.665388  0.9111925      2.006963  -2.136608      5.602068  1.359963       2.149648  16.74266 7.616398  13.82526 5.390164  2.917400       9.330776 
1 1 1 9  12 17 o 60.72874 1.648220  36.35711       1.964133  32.60019       2.500956  42.40371       3.172826  56.78265 2.202219  64.67483 2.452907  -7.892178      3.296441 
1 1 1 9  12 18 o 36.25080 2.507686  13.57969       1.720327  13.22270       2.106171  14.29528       2.981935  35.79504 2.941987  36.70657 4.061855  -0.9115295     5.015372 
1 1 1 9  12 19 o 22.78539 5.101460  6.171916       2.275828  7.827786       5.036286  5.747021       2.551161  23.68729 8.426443  21.88349 5.752794  1.803795       10.20292 
1 1 1 9  12 20 f 14.45927 4.375472  1.600038       2.435724  3.491253       3.035437  -1.819558      4.081672  16.38803 6.401902  12.53050 5.966125  3.857531       8.750943 
1 1 1 9  13 0  o 159.5422 2.528486  253.8132       7.567922  258.4832       13.26528  251.5597       9.214641  160.5766 4.136597  158.5078 2.908871  0.000000       0.000000 
1 1 1 9  13 1  o 25.85279 0.9950781 6.352202       0.4797831 5.827165       0.5718527 7.600445       0.8817359 24.13860 1.184519  27.56698 1.599261  -3.428383      1.990156 
1 1 1 9  13 2  o 325.7863 3.632343  1046.061       21.84080  1020.368       26.09297  1106.191       39.91778  319.2923 4.086062  332.2803 6.006642  -12.98801      7.264685 
1 1 1 9  13 3  o 306.0718 3.401962  933.5010       19.52421  925.3867       23.73366  950.4879       34.33940  304.0849 3.902472  308.0586 5.573518  -3.973694      6.803925 
1 1 1 9  13 4  o 236.9279 2.493266  561.3318       11.80797  550.2556       16.37378  573.3340       17.04440  234.4960 3.491269  239.3598 3.560413  -4.863815      4.986532 
1 1 1 9  13 5  o 140.6983 1.455142  197.3008       4.027028  194.1338       5.220491  201.9545       6.328178  139.3131 1.873655  142.0836 2.226921  -2.770508      2.910285 
1 1 1 9  13 6  o 63.29090 1.013590  37.35557       1.211181  48.40382       2.194074  32.51322       1.452554  69.56542 1.576986  57.01639 1.273804  12.54903       2.027181 
1 1 1 9  13 7  o 190.6792 2.299781  355.0250       8.356002  335.9056       10.22887  393.3784       14.48747  183.1874 2.791915  198.1711 3.655295  -14.98367      4.599562 
1 1 1 9  13 8  o 86.67802 1.131638  75.32598       1.928022  74.28240       3.008773  76.05306       2.511401  86.16379 1.745961  87.19227 1.440151  -1.028481      2.263276 
1 1 1 9  13 9  o 32.51513 1.456951  10.56902       0.9458189 10.35248       1.294517  10.81699       1.385270  32.15914 2.012674  32.87112 2.107123  -0.7119865     2.913902 
1 1 1 9  13 10 o 21.85017 2.159577  4.840790       0.9331922 5.446259       1.288047  4.171849       1.353879  23.30983 2.762884  20.39051 3.319874  2.919313       4.319154 
1 1 1 9  13 11 o 61.64345 1.255204  38.00106       1.514145  37.82707       1.947370  38.26705       2.407834  61.47309 1.583920  61.81380 1.947651  -0.3407135     2.510408 
1 1 1 9  13 12 o 40.80591 2.366872  16.11620       1.573723  17.84984       3.514887  15.68153       1.759985  42.06189 4.178232  39.54992 2.225018  2.511974       4.733743 
1 1 1 9  13 13 o 57.61292 1.443723  33.42197       1.645243  34.35324       2.188613  32.21192       2.494784  58.55128 1.868971  56.67455 2.200974  1.876736       2.887445 
1 1 1 9  13 14 f 84.16428 1.251953  70.97537       2.106876  69.02833       2.944577  73.01780       3.015846  82.98171 1.774233  85.34686 1.766817  -2.365143      2.503906 
1 1 1 9  13 15 o 60.97343 1.526013  37.08580       1.829548  35.82247       2.361387  38.98299       2.893779  59.71198 1.977314  62.23488 2.324885  -2.522900      3.052026 
1 1 1 9  13 16 o 35.68365 2.114023  12.94106       1.503812  11.61933       2.102861  14.32449       2.151393  33.79490 3.111210  37.57240 2.862997  -3.777504      4.228047 
1 1 1 9  13 17 o 28.57610 2.652484  8.333986       1.498422  6.739255       2.014826  10.30758       2.241415  25.50319 3.950145  31.64900 3.541052  -6.145807      5.304969 
1 1 1 9  13 18 o 19.42738 3.922205  4.450303       1.574429  4.787230       1.926173  3.772016       2.732965  20.61670 4.763542  18.23806 6.232450  2.378643       7.844410 
1 1 1 9  13 19 f 16.92091 4.856056  2.057737       2.289082  5.576080       4.571225  0.8802001      2.644544  20.55005 7.892133  13.29177 5.660334  7.258282       9.712112 
1 1 1 9  13 20 o 14.90905 4.562396  2.569491       2.411190  2.432943       2.938488  2.850918       4.218555  14.41477 6.044282  15.40334 6.835823  -0.9885750     9.124791 
1 1 1 9  14 0  o 97.66788 1.905978  94.94067       3.699659  102.6673       5.568333  88.83414       4.950253  101.2027 2.755599  94.13312 2.633947  0.000000       0.000000 
1 1 1 9  14 1  o 78.65598 1.032084  62.45427       1.601055  65.96152       2.131940  57.91778       2.424668  81.21313 1.312559  76.09882 1.593105  5.114319       2.064169 
1 1 1 9  14 2  o 96.76950 1.152456  93.32240       2.084168  92.72643       2.527011  94.59010       3.685606  96.29038 1.312182  97.24863 1.894940  -0.9582443     2.304912 
1 1 1 9  14 3  o 331.6166 3.689924  1092.035       22.82417  1076.018       27.57393  1126.891       40.67717  327.8718 4.204986  335.3615 6.064673  -7.489777      7.379849 
1 1 1 9  14 4  o 73.84268 1.417821  54.56031       2.091839  54.13078       3.019940  54.95650       2.900300  73.56271 2.052630  74.12266 1.956419  -0.5599518     2.835642 
1 1 1 9  14 5  o 310.7814 3.639014  970.0632       22.24027  955.1304       34.63639  980.5396       29.01100  308.6826 5.610355  312.8801 4.636121  -4.197479      7.278029 
1 1 1 9  14 6  o 91.06349 0.9910923 82.77581       1.800707  85.24780       2.655340  80.67105       2.450181  92.31917 1.438130  89.80782 1.364125  2.511353       1.982185 
1 1 1 9  14 7  o 244.3987 2.585761  597.8568       12.62805  583.8914       17.42541  613.3030       18.32612  241.4025 3.609204  247.3949 3.703821  -5.992401      5.171522 
1 1 1 9  14 8  o 169.8239 3.143567  0.000000       0.000000  ?              ?         288.9396       10.67706  ?        ?         169.8239 3.143567  ?              ?        
1 1 1 9  14 9  o 136.0254 1.517579  185.1245       4.127178  180.6772       5.746249  189.8631       5.931583  134.3396 2.138703  137.7112 2.153632  -3.371582      3.035157 
1 1 1 9  14 10 o 52.17371 1.110627  27.23883       1.158613  27.40403       1.659562  27.08175       1.618272  52.32761 1.585742  52.01980 1.555438  0.3078117      2.221253 
1 1 1 9  14 11 o 12.35461 3.232244  1.151696       1.102681  1.815765       1.391152  0.2930823E-01  1.808587  13.66078 4.446609  11.04844 4.692258  2.612343       6.464489 
1 1 1 9  14 12 o 116.0030 1.355446  134.8342       3.113175  134.6385       4.748993  134.9817       4.122554  115.9143 2.048493  116.0917 1.775559  -0.1773682     2.710892 
1 1 1 9  14 13 o 95.15802 1.435205  90.09190       2.687092  94.45096       4.239434  87.16468       3.474075  97.04940 2.184163  93.26663 1.862442  3.782768       2.870411 
1 1 1 9  14 14 o 27.24688 2.468927  7.491335       1.335020  7.460578       1.779429  7.530941       2.019233  27.19889 3.271142  27.29487 3.698924  -0.9597588E-01 4.937855 
1 1 1 9  14 15 o 89.72211 1.276557  80.81862       2.290607  81.24938       3.229959  80.38280       3.248940  89.96461 1.795128  89.47962 1.815463  0.4849854      2.553114 
1 1 1 9  14 16 o 16.47296 3.439440  2.509221       1.366547  0.5251820      1.856078  4.857825       2.019417  11.76970 4.860992  21.17623 4.867210  -9.406527      6.878879 
1 1 1 9  14 17 o 28.74804 2.608940  8.644994       1.472415  9.148438       1.944743  7.968751       2.253918  29.84578 3.257987  27.65030 4.075757  2.195482       5.217880 
1 1 1 9  14 18 o 15.89982 4.425130  2.082251       1.665228  1.909882       1.825087  2.938902       4.068709  13.91262 5.060230  17.88703 7.260935  -3.974409      8.850261 
1 1 1 9  14 19 o 16.48816 4.804021  2.270650       2.200102  4.478669       4.651555  1.634339       2.497074  19.01128 7.748045  13.96505 5.681749  5.046222       9.608043 
1 1 1 9  14 20 o 21.72989 4.531813  6.247150       2.437745  1.902173       3.096739  13.32670       3.952881  13.75441 5.995331  29.70536 6.797449  -15.95094      9.063625 
1 1 1 9  15 0  o 181.2429 2.877795  328.3736       9.798115  331.3317       17.09013  326.9252       11.95867  181.7913 4.707475  180.6945 3.311569  0.000000       0.000000 
1 1 1 9  15 1  o 448.6714 4.380463  2006.823       38.64070  2071.755       60.91957  1963.114       49.98183  454.6374 6.699798  442.7054 5.645044  11.93201       8.760925 
1 1 1 9  15 2  o 364.7827 3.397901  1335.677       24.10077  1346.712       30.74714  1318.095       38.81175  366.7972 4.191300  362.7683 5.349386  4.028931       6.795803 
1 1 1 9  15 3  o 56.27603 1.366932  32.59502       1.476900  28.00005       2.352911  35.58244       1.897201  52.90617 2.223664  59.64589 1.590387  -6.739716      2.733864 
1 1 1 9  15 4  o 94.85194 1.648110  88.18790       2.875980  85.51102       3.422667  94.61796       5.304659  92.45998 1.850891  97.24390 2.727502  -4.783928      3.296220 
1 1 1 9  15 5  o 38.29783 1.547254  0.000000       0.000000  ?              ?         14.67039       1.185130  ?        ?         38.29783 1.547254  ?              ?        
1 1 1 9  15 6  o 166.8938 1.556468  278.6353       5.194554  274.8315       7.271241  282.6000       7.423544  165.7312 2.193685  168.0565 2.208645  -2.325333      3.112936 
1 1 1 9  15 7  o 78.27674 1.314353  59.96265       2.031483  53.15201       2.629369  70.04893       3.199802  72.88482 1.803783  83.66866 1.912187  -10.78384      2.628705 
1 1 1 9  15 8  o 120.4554 1.527145  145.6421       3.655700  149.1032       4.934209  141.4303       5.443044  122.0538 2.021325  118.8570 2.289744  3.196823       3.054289 
1 1 1 9  15 9  o 117.0194 1.277121  136.3421       2.945301  141.1216       4.609055  133.0434       3.829113  118.7361 1.940883  115.3028 1.660460  3.433273       2.554242 
1 1 1 9  15 10 o 54.94315 1.127357  30.10217       1.230629  31.16170       1.863676  29.28301       1.638694  55.79477 1.670117  54.09152 1.514742  1.703243       2.254714 
1 1 1 9  15 11 o 64.80415 1.269532  42.31266       1.627972  44.05545       2.177178  40.10247       2.451814  66.33457 1.641058  63.27373 1.937466  3.060841       2.539064 
1 1 1 9  15 12 o 26.16689 2.521720  6.948120       1.307279  7.874492       1.824623  5.971030       1.873905  27.98763 3.259694  24.34614 3.848464  3.641493       5.043439 
1 1 1 9  15 13 o 26.31695 2.447952  6.966850       1.275790  6.897865       1.686257  7.059200       1.951046  26.17814 3.220736  26.45576 3.687375  -0.2776184     4.895904 
1 1 1 9  15 14 o 55.52435 1.411325  30.89080       1.565737  29.95154       2.157039  31.93686       2.276347  54.63563 1.974023  56.41308 2.017570  -1.777451      2.822651 
1 1 1 9  15 15 o 18.61507 3.545804  3.750356       1.342298  4.027224       1.734248  3.336664       2.119889  19.41280 4.542695  17.81734 5.445623  1.595467       7.091607 
1 1 1 9  15 16 o 21.75612 3.460020  4.858210       1.439778  3.884616       1.810058  6.535376       2.375702  18.93454 4.776998  24.57770 5.006721  -5.643156      6.920041 
1 1 1 9  15 17 o 13.75796 3.449890  0.6421683      1.428583  -1.756939      1.883325  3.893172       2.192346  8.865364 4.160326  18.65056 5.504422  -9.785200      6.899780 
1 1 1 9  15 18 o 38.46427 3.304546  15.16137       1.881718  14.66986       2.051442  17.76847       4.724667  37.70922 2.720080  39.21932 6.023393  -1.510094      6.609092 
1 1 1 9  15 19 o 28.15384 4.726356  10.24736       2.564910  11.31811       4.171017  9.596251       3.252582  28.70719 7.256934  27.60048 6.057282  1.106712       9.452712 
1 1 1 9  15 20 o 14.62686 4.513536  2.071858       2.497750  1.469761       3.452502  2.733066       3.618011  13.95134 6.188691  15.30239 6.571770  -1.351052      9.027073 
1 1 1 9  16 0  o 184.2807 2.383559  339.4308       8.767043  351.8814       12.79911  328.4256       12.03325  187.4583 3.416389  181.1031 3.324711  0.000000       0.000000 
1 1 1 9  16 1  o 228.9513 2.075343  524.3417       9.501123  518.1674       13.27662  530.8228       13.60254  227.5709 2.917029  230.3316 2.952817  -2.760712      4.150685 
1 1 1 9  16 2  o 186.6790 1.768541  345.1093       6.317028  336.8388       7.818078  360.6638       10.72175  183.5014 2.130250  189.8565 2.823646  -6.355087      3.537081 
1 1 1 9  16 3  o 137.4743 1.817332  186.7505       4.949668  173.1613       6.484818  205.7165       7.661085  131.5599 2.464587  143.3887 2.671439  -11.82878      3.634663 
1 1 1 9  16 4  o 146.0188 1.684380  212.6896       4.645885  211.4283       5.691976  215.2071       8.041397  145.3831 1.957579  146.6546 2.741612  -1.271500      3.368761 
1 1 1 9  16 5  o 159.7121 1.548953  254.6115       4.754321  257.4159       7.927687  253.0363       5.941291  160.3851 2.471453  159.0390 1.867872  1.346115       3.097907 
1 1 1 9  16 6  o 72.37593 1.030261  52.86779       1.472522  49.00043       2.218760  55.91206       1.968542  69.98717 1.585119  74.76469 1.316492  -4.777519      2.060522 
1 1 1 9  16 7  o 78.29352 1.286081  60.68429       1.793131  59.92166       2.095827  62.76732       3.463754  77.39603 1.353963  79.19100 2.186962  -1.794968      2.572162 
1 1 1 9  16 8  o 80.03825 1.381211  62.73169       1.982353  67.26124       3.818605  61.06065       2.319368  81.95688 2.329643  78.11961 1.484498  3.837265       2.762421 
1 1 1 9  16 9  o 110.2349 1.153192  121.6085       2.541267  121.8714       3.651591  121.3615       3.538850  110.3491 1.654563  110.1206 1.606806  0.2284698      2.306383 
1 1 1 9  16 10 o 55.14654 1.246785  30.69357       1.314371  29.60090       2.191082  31.30779       1.642768  54.36339 2.015218  55.92969 1.468601  -1.566296      2.493571 
1 1 1 9  16 11 o 141.6711 1.654377  201.2203       4.685977  202.7763       6.725471  199.7523       6.532676  142.1990 2.364810  141.1431 2.314203  1.055862       3.308755 
1 1 1 9  16 12 o 146.4827 2.284177  218.8752       6.052754  208.7314       11.15431  223.1086       7.205946  143.8495 3.877076  149.1159 2.416224  -5.266373      4.568354 
1 1 1 9  16 13 o 98.23793 1.286876  96.70964       2.522660  96.66788       3.452934  96.75745       3.694461  98.22221 1.757716  98.25365 1.880063  -0.3144836E-01 2.573752 
1 1 1 9  16 14 o 28.39917 2.354284  8.126654       1.333579  7.602110       1.807078  8.753960       1.976177  27.40135 3.297426  29.39698 3.361191  -1.995623      4.708569 
1 1 1 9  16 15 o 39.74975 2.538645  16.59293       1.864168  14.99290       3.253598  17.37488       2.274523  38.09776 4.270065  41.40173 2.746894  -3.303970      5.077291 
1 1 1 9  16 16 o 49.68321 1.633657  24.82815       1.614588  23.79205       2.156456  26.14998       2.435707  48.53008 2.221772  50.83635 2.395635  -2.306267      3.267314 
1 1 1 9  16 17 o 41.41807 1.867355  17.38161       1.536972  15.98916       2.037666  19.21945       2.340974  39.53723 2.576895  43.29890 2.703271  -3.761673      3.734711 
1 1 1 9  16 18 o 26.80389 5.082777  8.937801       2.772152  7.761123       3.683880  10.47405       4.209273  24.84441 7.072917  28.76338 7.301528  -3.918970      10.16555 
1 1 1 9  16 19 o 11.82224 3.844145  -0.7116174     2.075803  -1.314725      3.180597  -0.2641134     2.739743  11.76801 5.494771  11.87648 5.377481  -0.1084671     7.688290 
1 1 1 9  16 20 f 16.37623 4.505631  3.602907       2.452423  -0.2211762     3.810623  6.306671       3.204179  12.75070 5.971772  20.00176 6.748393  -7.251064      9.011263 
1 1 1 9  17 0  o 398.0490 5.099964  1587.878       40.54306  1556.259       56.10413  1622.435       58.65392  393.9152 7.126555  402.1829 7.297310  0.000000       0.000000 
1 1 1 9  17 1  o 267.0905 2.614316  714.1111       13.81620  714.2534       21.13954  714.0049       18.25453  267.0932 3.957333  267.0879 3.417325  0.5310059E-02  5.228633 
1 1 1 9  17 2  o 201.5408 1.897625  406.2337       7.411935  405.6971       9.383775  407.1237       12.08577  201.3776 2.329895  201.7041 2.995916  -0.3264923     3.795250 
1 1 1 9  17 3  f 246.6505 2.241618  607.8041       11.04439  588.5635       15.16959  629.5072       16.11116  242.5066 3.127666  250.7944 3.212026  -8.287781      4.483236 
1 1 1 9  17 4  o 96.30046 0.9726266 92.84797       1.869941  91.07716       2.712159  94.45248       2.581658  95.42372 1.421113  97.17721 1.328325  -1.753487      1.945253 
1 1 1 9  17 5  o 175.2967 1.947024  306.1667       6.078567  310.7352       11.68553  304.4720       7.117283  176.1498 3.316930  174.4436 2.039995  1.706116       3.894047 
1 1 1 9  17 6  o 74.78093 1.084387  55.46288       1.386152  56.87442       2.844349  55.02322       1.587412  75.39165 1.886382  74.17020 1.070115  1.221458       2.168775 
1 1 1 9  17 7  o 68.67902 1.036743  47.32510       1.399565  47.94501       1.824746  46.43934       2.181173  69.22980 1.317890  68.12823 1.600785  1.101578       2.073487 
1 1 1 9  17 8  o 97.59351 1.381080  93.90337       2.392983  98.44559       4.659603  92.27625       2.788849  99.15168 2.349735  96.03535 1.451991  3.116333       2.762161 
1 1 1 9  17 9  o 86.90087 1.047365  75.57512       1.819710  75.43756       2.606714  75.70588       2.541443  86.82289 1.501168  86.97885 1.460955  -0.1559601     2.094730 
1 1 1 9  17 10 o 30.58598 1.588267  9.375571       0.9701250 9.400327       1.336924  9.348042       1.409912  30.63038 2.182349  30.54158 2.308185  0.8879662E-01  3.176534 
1 1 1 9  17 11 o 57.37042 1.540729  32.62978       1.667190  31.92749       2.032218  34.07530       2.915589  56.45844 1.799747  58.28241 2.501260  -1.823971      3.081459 
1 1 1 9  17 12 o 45.71899 1.531090  21.11861       1.381766  19.86694       2.095542  22.08145       1.837927  44.49992 2.354546  46.93806 1.957821  -2.438148      3.062181 
1 1 1 9  17 13 o 50.22426 1.414268  25.28952       1.419947  24.95009       1.973023  25.65421       2.045133  49.87649 1.977909  50.57203 2.022000  -0.6955414     2.828535 
1 1 1 9  17 14 o 77.21898 1.268699  59.87504       1.958745  59.36129       2.798061  60.36874       2.742929  76.88977 1.819527  77.54819 1.768532  -0.6584167     2.537397 
1 1 1 9  17 15 o 15.27324 4.261973  1.311344       1.657408  2.783768       3.492765  0.8834370      1.882902  18.10883 6.914817  12.43765 4.984271  5.671181       8.523946 
1 1 1 9  17 16 o 59.59957 1.475312  35.73686       1.752893  34.27158       2.367944  37.51324       2.607224  58.26827 2.031933  60.93087 2.139494  -2.662594      2.950624 
1 1 1 9  17 17 o 41.44511 1.844610  17.53684       1.513867  17.21731       1.997545  17.96800       2.320414  41.06662 2.432079  41.82361 2.774048  -0.7569923     3.689220 
1 1 1 9  17 18 o 14.45553 4.333102  1.032399       2.193263  0.9301555E-01  3.356818  1.732142       2.897181  13.88524 6.138058  15.02582 6.117788  -1.140580      8.666203 
1 1 1 9  17 19 o 17.49728 4.090513  3.252275       1.751833  1.222637       2.180214  6.950172       2.942844  12.50992 5.223621  22.48464 6.296267  -9.974713      8.181026 
1 1 1 9  17 20 o 13.99221 4.433273  1.740878       2.507946  2.802737       3.997136  1.051432       3.220815  15.00983 6.658504  12.97459 5.854909  2.035248       8.866546 
1 1 1 9  18 0  o 225.3142 3.556898  507.8569       15.03045  505.8374       18.31831  512.0179       26.29426  224.7246 4.078725  225.9038 5.828387  0.000000       0.000000 
1 1 1 9  18 1  o 174.8307 1.598280  305.6006       5.585889  311.3825       8.051039  300.2341       7.756474  176.4235 2.281736  173.2378 2.238678  3.185699       3.196560 
1 1 1 9  18 2  o 254.3823 2.662650  643.3096       13.47081  690.2135       20.39211  606.9948       17.94321  262.5399 3.883621  246.2247 3.643665  16.31528       5.325299 
1 1 1 9  18 3  o 240.7745 2.192272  580.3537       10.55671  578.8593       14.95743  581.8371       14.90162  240.4649 3.110108  241.0842 3.090543  -0.6193390     4.384544 
1 1 1 9  18 4  o 96.46098 1.379906  95.90978       2.579212  78.08617       3.928479  109.4132       3.419393  88.33881 2.223530  104.5831 1.634773  -16.24432      2.759813 
1 1 1 9  18 5  o 140.4175 1.329343  197.3073       3.731480  196.5800       5.355247  197.9937       5.202294  140.1646 1.910342  140.6704 1.849108  -0.5057526     2.658685 
1 1 1 9  18 6  o 79.43040 1.125507  62.99375       1.786101  59.48525       2.465864  66.86620       2.590608  77.10824 1.598963  81.75256 1.584420  -4.644318      2.251015 
1 1 1 9  18 7  o 101.2714 1.288445  103.1661       2.517179  104.6675       3.178602  100.6411       4.122249  102.2761 1.553932  100.2668 2.055640  2.009315       2.576890 
1 1 1 9  18 8  o 98.35068 1.515954  0.000000       0.000000  ?              ?         96.79348       2.981901  ?        ?         98.35068 1.515954  ?              ?        
1 1 1 9  18 9  o 74.97030 0.9799745 56.25488       1.469140  55.36226       2.084269  57.13630       2.071148  74.37855 1.401122  75.56205 1.370495  -1.183502      1.959949 
1 1 1 9  18 10 o 125.0899 1.392542  156.1523       3.416149  159.7292       5.417400  153.7910       4.401586  126.2545 2.145429  123.9254 1.775902  2.329109       2.785084 
1 1 1 9  18 11 o 115.1498 1.528122  135.5782       3.398834  144.6708       4.367490  121.6157       5.412142  120.1823 1.817027  110.1172 2.457446  10.06510       3.056244 
1 1 1 9  18 12 o 121.9708 1.575789  148.8216       3.622933  150.4014       6.293748  148.0387       4.430620  122.3929 2.571124  121.5487 1.822571  0.8442535      3.151578 
1 1 1 9  18 13 o 160.2350 1.595293  257.7919       5.112247  257.2995       7.257137  258.2770       7.202788  160.0800 2.266721  160.3900 2.245399  -0.3099060     3.190586 
1 1 1 9  18 14 o 91.30038 1.759418  83.93273       3.202293  83.52750       4.352272  84.41106       4.728546  91.08614 2.389096  91.51463 2.583492  -0.4284897     3.518836 
1 1 1 9  18 15 o 69.26212 1.805499  48.12807       2.287758  47.52474       2.723888  49.57278       4.215033  68.69285 1.982658  69.83138 3.018008  -1.138535      3.610997 
1 1 1 9  18 16 o 29.82193 2.441645  9.196254       1.440935  9.607376       1.932014  8.680910       2.163087  30.64460 3.152291  28.99927 3.729555  1.645334       4.883290 
1 1 1 9  18 17 o 32.53456 2.650721  10.76304       1.603982  10.11490       1.918366  12.26886       2.924044  31.24057 3.070313  33.82855 4.321858  -2.587980      5.301442 
1 1 1 9  18 18 o 41.67657 2.964520  18.84539       2.466152  17.30759       3.413567  20.52437       3.566808  39.82660 4.285537  43.52656 4.097278  -3.699963      5.929040 
1 1 1 9  18 19 o 16.46201 6.382133  0.000000       0.000000  ?              ?         3.528688       3.004894  ?        ?         16.46201 6.382133  ?              ?        
1 1 1 9  19 0  o 224.9897 2.897235  506.5214       13.01309  494.2079       17.90993  520.2917       18.93981  222.1005 4.034917  227.8790 4.158766  0.000000       0.000000 
1 1 1 9  19 1  o 173.6355 1.589698  301.6343       5.520165  303.9493       7.863858  299.3853       7.750755  174.2919 2.255944  172.9791 2.240374  1.312851       3.179396 
1 1 1 9  19 2  o 265.2162 2.597407  705.7576       13.68790  715.8853       18.41286  693.2474       20.46451  267.3724 3.443299  263.0601 3.889704  4.312378       5.194815 
1 1 1 9  19 3  f 134.1372 1.810558  175.9631       4.747733  199.0923       7.742275  162.0239       6.010468  141.0315 2.744874  127.2428 2.361810  13.78871       3.621116 
1 1 1 9  19 4  o 199.3601 2.110159  396.9723       8.393407  412.3698       12.39098  383.9168       11.40978  202.9164 3.053223  195.8039 2.913574  7.112457       4.220318 
1 1 1 9  19 5  o 62.20908 0.8887476 38.51298       1.087176  39.77073       1.713325  37.66520       1.406641  63.05349 1.358628  61.36467 1.146132  1.688816       1.777495 
1 1 1 9  19 6  o 55.80812 0.9389902 31.49505       0.9444774 30.37648       1.758146  31.94880       1.119773  55.09917 1.595438  56.51707 0.9906502 -1.417896      1.877980 
1 1 1 9  19 7  o 72.91124 1.128296  53.16821       1.540977  53.26856       2.705023  53.12000       1.874960  72.95405 1.853922  72.86842 1.286538  0.8562469E-01  2.256592 
1 1 1 9  19 8  f 80.80171 1.219334  64.43686       1.822694  67.74702       3.312867  62.99987       2.182758  82.25506 2.013777  79.34837 1.375427  2.906693       2.438667 
1 1 1 9  19 9  o 76.14291 1.018953  57.98898       1.550218  58.81640       2.248941  57.23991       2.139807  76.65896 1.466848  75.62688 1.414713  1.032082       2.037905 
1 1 1 9  19 10 o 133.8949 1.341583  179.6077       3.592610  178.9623       5.077664  180.2547       5.083776  133.6537 1.899559  134.1361 1.895007  -0.4823303     2.683166 
1 1 1 9  19 11 o 64.98528 1.163396  42.16790       1.503503  43.46079       2.264061  41.14796       2.010926  65.86906 1.718607  64.10149 1.568549  1.767570       2.326791 
1 1 1 9  19 12 o 27.91333 2.160597  7.981050       1.184023  6.643605       1.742254  9.128852       1.614013  25.68134 3.392063  30.14532 2.677054  -4.463984      4.321193 
1 1 1 9  19 13 o 30.30025 2.223534  9.376446       1.331150  10.54675       1.832189  8.068054       1.937263  32.35310 2.831550  28.24739 3.429102  4.105713       4.447068 
1 1 1 9  19 14 o 116.8829 1.470521  138.1356       3.418782  146.4410       4.692793  128.7422       4.990726  120.6903 1.944146  113.0755 2.206812  7.614861       2.941041 
1 1 1 9  19 15 o 26.56826 4.095752  7.805840       1.676476  7.916212       1.840981  7.269748       4.057353  27.84364 3.305928  25.29287 7.494771  2.550768       8.191504 
1 1 1 9  19 16 o 53.75892 2.191791  30.61215       2.071818  27.54027       3.916652  31.80568       2.441349  51.48010 3.804045  56.03774 2.178308  -4.557640      4.383581 
1 1 1 9  19 17 o 24.09725 4.270155  6.861628       2.126839  9.516953       3.100063  4.500446       2.923321  28.69018 5.602497  19.50431 6.445845  9.185875       8.540310 
1 1 1 9  19 18 o 25.77655 4.400291  8.409839       2.286642  6.288567       3.198713  10.62681       3.270068  21.91456 6.687553  29.63854 5.720742  -7.723976      8.800583 
1 1 1 9  19 19 o 12.58697 5.564357  0.000000       0.000000  ?              ?         1.105627       2.758991  ?        ?         12.58697 5.564357  ?              ?        
1 1 1 9  20 0  o 80.73305 1.175446  65.22275       1.890743  64.63239       2.572996  65.91576       2.787721  80.33981 1.602743  81.12627 1.719858  0.000000       0.000000 
1 1 1 9  20 1  o 124.5901 1.348784  155.0531       3.357035  150.4236       4.615110  160.2550       4.892117  122.6190 1.881890  126.5611 1.932710  -3.942062      2.697569 
1 1 1 9  20 2  o 63.35626 0.8799641 40.16018       1.111032  35.79007       1.551630  44.75837       1.591606  59.81760 1.296968  66.89492 1.189631  -7.077320      1.759928 
1 1 1 9  20 3  o 115.2644 1.195261  131.8042       2.689481  137.9536       4.344996  127.9846       3.424327  117.4202 1.850192  113.1087 1.513733  4.311485       2.390522 
1 1 1 9  20 4  o 145.7019 1.566689  212.4646       4.564013  213.0363       6.539412  211.9216       6.372790  145.8915 2.241190  145.5123 2.189777  0.3791962      3.133378 
1 1 1 9  20 5  o 38.36227 1.892833  18.32881       0.9118345 10.46023       2.337040  19.74173       0.9903232 32.29858 3.617869  44.42596 1.114577  -12.12738      3.785665 
1 1 1 9  20 6  o 61.85876 0.9729218 38.64166       1.099817  37.39679       2.001718  39.17996       1.316302  61.13232 1.637201  62.58520 1.051608  -1.452881      1.945844 
1 1 1 9  20 7  o 78.70598 1.006587  61.88884       1.470418  62.23934       2.628736  61.72924       1.773890  78.85903 1.666732  78.55293 1.129105  0.3061066      2.013175 
1 1 1 9  20 8  o 56.56241 0.9821848 32.01493       1.110456  32.04209       1.598079  31.98957       1.544152  56.58493 1.412106  56.53989 1.365542  0.4504776E-01  1.964370 
1 1 1 9  20 9  o 66.07391 1.194018  43.52270       1.510382  44.35633       2.545293  43.06961       1.876469  66.54888 1.912348  65.59895 1.430259  0.9499359      2.388036 
1 1 1 9  20 10 o 91.32349 1.104719  83.49993       2.017732  83.27108       2.851498  83.72944       2.855514  91.19808 1.563354  91.44888 1.561262  -0.2508011     2.209438 
1 1 1 9  20 11 o 75.77716 1.167283  57.35575       1.749913  58.56596       2.692207  56.47039       2.302696  76.45914 1.760553  75.09519 1.533185  1.363945       2.334567 
1 1 1 9  20 12 o 103.3807 1.382760  107.3711       2.851068  104.1275       4.152754  110.2631       3.921238  101.8887 2.037887  104.8727 1.869523  -2.983955      2.765520 
1 1 1 9  20 13 o 132.4755 1.407883  176.3201       3.729167  177.7321       5.345760  174.9815       5.204745  132.9859 2.009897  131.9651 1.972016  1.020828       2.815765 
1 1 1 9  20 14 o 48.88583 1.557073  24.17926       1.517429  25.08777       2.089287  23.16500       2.207528  49.88140 2.094255  47.89025 2.304779  1.991146       3.114146 
1 1 1 9  20 15 o 57.25410 1.700336  33.40012       1.894519  34.22337       2.432570  32.13096       3.020334  58.23980 2.088409  56.26840 2.683863  1.971397       3.400673 
1 1 1 9  20 16 o 13.08434 3.853354  0.3952139      1.489667  -0.2330914     1.726857  2.222748       2.945125  10.09795 4.438546  16.07073 6.300211  -5.972780      7.706708 
1 1 1 9  20 17 o 12.17712 3.871716  -0.7676424     1.978444  0.3488966      2.937882  -1.694181      2.676266  13.43685 5.848201  10.91738 5.075362  2.519468       7.743433 
1 1 1 9  20 18 o 16.56664 4.416085  3.139838       1.952794  2.693635       2.492730  3.848730       3.141948  15.51629 5.865853  17.61699 6.602954  -2.100698      8.832170 
1 1 1 9  20 19 o 16.22871 6.783562  0.000000       0.000000  ?              ?         3.622711       3.682785  ?        ?         16.22871 6.783562  ?              ?        
1 1 1 9  21 0  o 189.4526 2.998894  361.2148       10.74088  363.8116       13.23297  356.2004       18.38854  190.5483 3.474920  188.3569 4.888599  0.000000       0.000000 
1 1 1 9  21 1  o 91.05629 0.9692697 82.99382       1.752109  83.39799       2.342839  82.48090       2.639276  91.30980 1.282907  90.80277 1.453301  0.5070267      1.938539 
1 1 1 9  21 2  f 214.2274 2.104140  459.7521       8.927419  460.3949       11.83313  458.9028       13.60128  214.4246 2.759275  214.0302 3.177423  0.3944244      4.208279 
1 1 1 9  21 3  o 141.9623 1.615817  202.3988       4.394137  204.0973       5.488849  199.3675       7.332651  142.8143 1.921673  141.1103 2.598197  1.703995       3.231634 
1 1 1 9  21 4  f 148.4113 1.388034  220.4506       4.119309  219.4252       5.871801  221.4443       5.780438  148.0703 1.982776  148.7523 1.942974  -0.6820679     2.776067 
1 1 1 9  21 5  o 86.76938 1.331604  78.49110       2.203752  62.77535       3.473210  89.08184       2.851193  79.18279 2.193160  94.35596 1.510871  -15.17318      2.663208 
1 1 1 9  21 6  o 151.9359 1.658062  230.7873       5.033949  220.9774       6.947740  241.6282       7.303753  148.5436 2.338620  155.3282 2.351071  -6.784622      3.316124 
1 1 1 9  21 7  o 166.8376 1.622901  279.4479       5.236910  276.3797       8.552364  281.2885       6.623982  166.0660 2.574989  167.6092 1.976020  -1.543121      3.245801 
1 1 1 9  21 8  o 210.6815 2.106552  446.7382       8.834227  460.8026       12.03910  430.3301       13.00354  214.3260 2.808594  207.0370 3.140390  7.289093       4.213104 
1 1 1 9  21 9  o 45.12163 1.207833  20.36661       1.088216  20.77157       1.591332  20.01088       1.491458  45.54096 1.747144  44.70230 1.668211  0.8386536      2.415666 
1 1 1 9  21 10 o 117.4076 1.239985  138.0249       2.910237  139.3085       4.190183  136.8287       4.045047  117.9324 1.776519  116.8829 1.730384  1.049454       2.479970 
1 1 1 9  21 11 o 113.4135 1.315923  128.8667       2.955945  129.1678       4.507069  128.6394       3.915706  113.5129 1.985268  113.3141 1.727811  0.1987915      2.631847 
1 1 1 9  21 12 o 40.35552 1.673507  16.37742       1.346131  18.08765       1.917218  14.71454       1.890497  42.44389 2.258532  38.26715 2.470130  4.176746       3.347015 
1 1 1 9  21 13 o 116.5793 1.473810  135.9089       3.335718  139.4888       5.444027  133.7570       4.220866  117.7334 2.312015  115.4251 1.828400  2.308243       2.947619 
1 1 1 9  21 14 o 32.10036 2.218369  9.711392       1.370323  7.503485       1.688618  13.96959       2.345061  27.15730 3.108958  37.04343 3.165286  -9.886131      4.436739 
1 1 1 9  21 15 o 18.18552 3.847178  3.377826       1.442898  2.853892       1.763733  4.438094       2.509010  16.33122 4.962338  20.03982 5.880333  -3.708595      7.694356 
1 1 1 9  21 16 o 30.12755 2.514899  9.541945       1.444859  9.699944       1.803498  9.258818       2.414238  30.68172 2.939043  29.57337 4.081777  1.108351       5.029799 
1 1 1 9  21 17 o 22.38508 4.232613  6.326359       2.128923  2.834669       3.314898  8.777543       2.777412  17.02410 6.681973  27.74607 5.197238  -10.72196      8.465225 
1 1 1 9  21 18 o 11.91202 3.698314  0.4556166      1.654288  0.5975601      2.067601  0.2030965      2.757763  11.53839 4.962071  12.28566 5.485250  -0.7472620     7.396628 
1 1 1 9  21 19 o 12.65161 5.725938  0.000000       0.000000  ?              ?         0.6779765      3.102952  ?        ?         12.65161 5.725938  ?              ?        
1 1 1 9  22 0  o 143.1717 1.879109  205.0257       5.371475  212.0354       7.806821  198.7239       7.402148  145.4921 2.684944  140.8513 2.629692  0.000000       0.000000 
1 1 1 9  22 1  f 86.05617 0.8654077 73.98056       1.488127  71.91744       2.052083  76.26894       2.161212  84.79264 1.210060  87.31969 1.237529  -2.527054      1.730815 
1 1 1 9  22 2  o 113.7375 1.530998  129.4207       3.482636  129.4207       3.482636  ?              ?         113.7375 1.530998  ?        ?         ?              ?        
1 1 1 9  22 3  o 258.0217 2.344177  667.1160       12.09328  676.5067       17.36095  658.2646       16.85521  259.7800 3.341473  256.2633 3.288650  3.516632       4.688354 
1 1 1 9  22 4  o 177.0631 1.899809  313.5468       6.721586  301.2073       9.268899  327.2335       9.761756  173.3967 2.672743  180.7294 2.700655  -7.332672      3.799618 
1 1 1 9  22 5  o 201.6632 2.000304  406.8087       7.979134  402.7893       10.50820  412.2818       12.26216  200.5184 2.620258  202.8080 3.023096  -2.289597      4.000607 
1 1 1 9  22 6  o 102.2023 1.037397  104.3042       2.110285  106.6958       3.158307  102.3753       2.836371  103.2554 1.529367  101.1491 1.402074  2.106239       2.074795 
1 1 1 9  22 7  o 148.0490 1.528051  219.8501       4.487475  217.4152       6.774909  221.7534       5.989851  147.3001 2.299696  148.7978 2.012748  -1.497726      3.056102 
1 1 1 9  22 8  f 77.59186 1.382536  62.08821       1.658792  57.50582       3.801513  63.16590       1.843559  75.72980 2.509919  79.45392 1.160144  -3.724121      2.765073 
1 1 1 9  22 9  o 36.11280 1.331638  12.71805       0.9476271 16.19901       1.474066  10.26612       1.237146  40.21447 1.832756  32.01112 1.932369  8.203346       2.663277 
1 1 1 9  22 10 o 26.83501 2.056127  7.015596       1.070698  6.388690       1.336227  8.140103       1.789616  25.22307 2.648819  28.44695 3.145534  -3.223879      4.112253 
1 1 1 9  22 11 o 138.8278 1.534804  192.9249       4.210499  190.8024       5.528405  195.8566       6.497349  137.9517 2.003747  139.7039 2.325400  -1.752228      3.069607 
1 1 1 9  22 12 f 27.73939 2.300125  7.847491       1.261664  9.061247       1.768019  6.588081       1.800962  29.97099 2.949551  25.50779 3.530219  4.463192       4.600250 
1 1 1 9  22 13 o 31.04048 1.967549  9.731112       1.220188  9.592955       1.682446  9.884418       1.772267  30.81436 2.729971  31.26660 2.834122  -0.4522362     3.935097 
1 1 1 9  22 14 o 39.32072 1.819432  15.68198       1.428420  16.27356       1.989677  15.05279       2.051943  40.10456 2.480612  38.53688 2.662311  1.567673       3.638865 
1 1 1 9  22 15 o 17.29144 3.589440  3.416147       1.398599  4.400982       1.725795  1.531731       2.387239  20.14702 4.404289  14.43584 5.669088  5.711180       7.178880 
1 1 1 9  22 16 o 16.19503 4.381276  2.397511       1.815159  3.005854       3.481685  2.170447       2.127108  17.55156 6.856367  14.83850 5.456424  2.713061       8.762552 
1 1 1 9  22 17 o 12.07524 3.894028  -0.9258035     2.088705  -0.1437995     2.675924  -2.145169      3.341459  12.27747 5.447008  11.87302 5.566319  0.4044523      7.788055 
1 1 1 9  22 18 o 13.12745 4.065971  0.8876505      2.071457  -0.3616420     3.298065  1.701557       2.662038  12.49140 5.739126  13.76349 5.761155  -1.272092      8.131942 
1 1 1 9  22 19 o 12.16520 3.967371  -0.7560580E-01 2.334440  -2.486122      3.715615  1.496449       3.000610  11.13819 5.392081  13.19221 5.821133  -2.054021      7.934741 
1 1 1 9  23 0  o 79.24907 1.379465  62.80983       2.105791  63.45399       3.479651  62.43760       2.645153  79.54642 2.190857  78.95173 1.676855  0.000000       0.000000 
1 1 1 9  23 1  o 102.8239 1.070841  105.7798       2.177905  105.8063       3.336985  105.7601       2.874537  102.8311 1.622557  102.8166 1.397896  0.1447296E-01  2.141682 
1 1 1 9  23 2  o 106.8888 1.123607  114.3274       2.392294  114.3664       3.240991  114.2808       3.545970  106.9118 1.515731  106.8658 1.659076  0.4602814E-01  2.247215 
1 1 1 9  23 3  o 204.0426 2.024295  416.5243       8.163529  412.9130       10.72963  421.4884       12.57980  203.0250 2.642440  205.0602 3.067344  -2.035141      4.048591 
1 1 1 9  23 4  o 305.1504 3.015573  929.5969       18.04059  965.4289       28.72952  906.2692       23.18077  309.8427 4.636147  300.4582 3.857571  9.384491       6.031146 
1 1 1 9  23 5  o 74.16121 0.8570494 54.81683       1.257118  56.38614       1.939094  53.67907       1.651098  75.07104 1.291506  73.25139 1.127008  1.819649       1.714099 
1 1 1 9  23 6  o 62.63568 0.8980634 39.12437       1.121636  40.87041       1.664814  37.67305       1.517822  63.91014 1.302465  61.36121 1.236793  2.548931       1.796127 
1 1 1 9  23 7  o 178.7404 1.921090  320.3242       6.865001  324.4804       9.867307  316.4251       9.557270  179.8586 2.743074  177.6223 2.690334  2.236221       3.842181 
1 1 1 9  23 8  o 81.58530 1.047866  66.60268       1.599360  66.73109       2.814207  66.54141       1.943778  81.62724 1.723816  81.54337 1.191868  0.8386993E-01  2.095731 
1 1 1 9  23 9  o 100.9608 1.076422  102.5713       2.147658  98.46268       3.264410  105.7068       2.851740  99.15889 1.646050  102.7626 1.387537  -3.603745      2.152845 
1 1 1 9  23 10 o 125.2473 1.402055  157.6121       3.491798  153.5657       5.188609  160.9618       4.720776  123.7570 2.096288  126.7376 1.862420  -2.980614      2.804110 
1 1 1 9  23 11 o 43.79198 1.574301  19.16537       1.343950  18.86819       1.712164  19.64237       2.169169  43.37021 1.973894  44.21376 2.453048  -0.8435516     3.148603 
1 1 1 9  23 12 o 51.95746 2.148941  26.26215       1.831753  29.16054       4.051073  25.51728       2.053686  53.52933 3.783976  50.38559 2.037970  3.143742       4.297883 
1 1 1 9  23 13 o 28.16197 3.242617  8.127110       1.452180  7.942126       1.633502  8.824328       3.171314  27.95511 2.921653  28.36882 5.789837  -0.4137115     6.485235 
1 1 1 9  23 14 o 19.23723 3.051182  4.028688       1.134121  4.378404       1.424863  3.424100       1.873465  20.67957 3.445096  17.79489 5.036880  2.884687       6.102364 
1 1 1 9  23 15 o 11.00675 3.325746  0.2078678      1.277306  0.3944492      1.631303  -0.8777914E-01 2.053465  10.80456 4.515437  11.20893 4.883971  -0.4043684     6.651492 
1 1 1 9  23 16 o 21.27518 4.069986  5.297012       2.038042  1.668985       2.933477  8.682129       2.833573  15.03318 6.144204  27.51719 5.339278  -12.48401      8.139972 
1 1 1 9  23 17 o 44.92651 2.712950  21.01571       2.379869  17.84679       2.994813  26.44607       3.920383  40.66249 3.682526  49.19054 3.984895  -8.528046      5.425900 
1 1 1 9  23 18 o 22.23623 3.873197  7.666582       1.929206  3.652082       3.386171  9.595906       2.347447  15.90472 6.567063  28.56773 4.108563  -12.66301      7.746393 
1 1 1 9  24 0  f 92.01225 1.591739  84.50001       2.709927  83.89756       3.261557  85.84308       4.869873  91.52544 1.783286  92.49905 2.637124  0.000000       0.000000 
1 1 1 9  24 1  o 123.4731 1.428998  150.6499       3.275472  147.4580       3.934786  157.8536       5.911169  121.3927 1.620685  125.5535 2.354044  -4.160751      2.857997 
1 1 1 9  24 2  o 101.7738 0.9470816 103.6411       1.923768  103.8658       2.638593  103.3862       2.810804  101.8930 1.294786  101.6545 1.382528  0.2385635      1.894163 
1 1 1 9  24 3  o 218.3257 2.151317  477.5849       9.285890  480.0756       14.26993  475.7556       12.22941  218.7765 3.261304  217.8750 2.806520  0.9015045      4.302634 
1 1 1 9  24 4  o 157.7426 1.593016  249.5999       4.999162  253.0378       6.757815  245.4445       7.429601  158.9580 2.125661  156.5272 2.373261  2.430771       3.186032 
1 1 1 9  24 5  o 110.7919 1.186920  122.4177       2.603373  119.7941       3.428481  125.9904       4.000897  109.4023 1.566915  112.1814 1.783226  -2.779106      2.373840 
1 1 1 9  24 6  o 97.87627 1.104541  96.01752       2.155533  97.63718       2.949515  94.16089       3.157912  98.76746 1.493162  96.98508 1.628040  1.782372       2.209083 
1 1 1 9  24 7  o 69.37947 0.9000846 48.12027       1.234144  48.50731       1.900675  47.83814       1.622771  69.61641 1.365106  69.14253 1.173497  0.4738770      1.800169 
1 1 1 9  24 8  o 64.00032 0.9112960 40.97920       1.165514  41.33765       1.685884  40.65104       1.613095  64.26738 1.311617  63.73325 1.265505  0.5341263      1.822592 
1 1 1 9  24 9  o 50.36450 1.134537  25.04692       1.005627  26.15869       1.983295  24.66217       1.166733  51.08837 1.941044  49.64064 1.175179  1.447731       2.269074 
1 1 1 9  24 10 o 27.25791 1.885955  7.419981       1.024047  8.417426       1.508446  6.567317       1.394678  28.94991 2.605270  25.56590 2.727613  3.384005       3.771910 
1 1 1 9  24 11 o 53.94979 1.357997  29.22409       1.462342  29.62624       2.013453  28.77515       2.127374  54.34893 1.852339  53.55065 1.986319  0.7982788      2.715994 
1 1 1 9  24 12 o 49.42693 1.451678  24.47114       1.430656  25.57189       2.124308  23.55748       1.935371  50.43413 2.106022  48.41973 1.998536  2.014400       2.903356 
1 1 1 9  24 13 o 69.01024 1.255273  47.81293       1.730294  51.36916       2.499188  44.53896       2.397960  71.47653 1.748258  66.54395 1.801787  4.932579       2.510546 
1 1 1 9  24 14 o 23.85952 2.767865  6.280667       1.224658  7.563300       1.619615  4.568243       1.871399  27.22755 2.974221  20.49149 4.668867  6.736063       5.535730 
1 1 1 9  24 15 o 15.54959 3.697113  2.576260       1.323329  2.710458       1.620396  2.307522       2.293048  15.71472 4.752717  15.38445 5.664474  0.3302717      7.394227 
1 1 1 9  24 16 o 21.69368 4.746679  5.603902       2.322419  3.956845       3.135483  7.605787       3.456764  18.59893 6.645514  24.78843 6.779453  -6.189495      9.493358 
1 1 1 9  24 17 o 13.20627 3.984261  0.8487793      1.936076  2.085733       2.540212  -0.8657516     2.990653  14.53398 5.803256  11.87855 5.460729  2.655435       7.968522 
1 1 1 9  24 18 o 11.87602 3.870504  -0.1035027     1.892779  0.3133368      3.724728  -0.2486176     2.197688  13.23099 6.087385  10.52105 4.781940  2.709936       7.741007 
1 1 1 9  25 0  o 167.5770 2.182327  281.3094       7.304000  276.4774       10.11840  286.5667       10.55421  166.0788 3.048559  169.0751 3.123539  0.000000       0.000000 
1 1 1 9  25 1  f 88.87583 1.016414  77.90854       1.789251  71.37555       2.340702  87.09193       2.775182  84.45966 1.385692  93.29201 1.487363  -8.832352      2.032829 
1 1 1 9  25 2  o 29.48640 0.7935082 8.699833       0.4678492 8.537975       0.6641010 8.859311       0.6592036 29.21391 1.136618  29.75888 1.107574  -0.5449734     1.587016 
1 1 1 9  25 3  o 212.1235 1.839441  451.6666       7.788997  465.6107       10.79650  436.5318       11.24797  215.5602 2.504290  208.6869 2.694940  6.873337       3.678882 
1 1 1 9  25 4  o 182.5370 1.939081  334.0466       7.077222  337.2888       10.14470  330.9726       9.878030  183.3953 2.765803  181.6787 2.718544  1.716614       3.878163 
1 1 1 9  25 5  o 88.64304 1.285683  78.50031       2.276677  82.70848       3.316880  74.75153       3.130604  90.88375 1.824793  86.40233 1.811643  4.481422       2.571365 
1 1 1 9  25 6  o 83.87504 1.050688  70.17459       1.681413  71.23551       2.852105  69.60947       2.081618  84.34697 1.690698  83.40311 1.247926  0.9438629      2.101375 
1 1 1 9  25 7  o 103.0968 1.470658  101.5603       2.699387  117.4637       5.347536  96.12223       3.127034  108.2144 2.470805  97.97913 1.595766  10.23531       2.941317 
1 1 1 9  25 8  o 83.44197 1.141060  70.28210       1.888148  64.01325       2.775024  75.68610       2.576504  79.94017 1.735688  86.94377 1.481707  -7.003601      2.282119 
1 1 1 9  25 9  o 49.29176 1.196099  24.46975       1.002356  24.09234       2.051651  24.58808       1.148793  49.01770 2.092766  49.56581 1.158856  -0.5481148     2.392199 
1 1 1 9  25 10 o 54.65512 1.228886  30.10080       1.169572  29.62273       2.309953  30.26561       1.356267  54.32928 2.125882  54.98096 1.233397  -0.6516876     2.457772 
1 1 1 9  25 11 o 39.94392 2.182719  16.44660       1.593717  15.37214       2.866998  16.92709       1.917230  38.88312 3.686687  41.00473 2.337816  -2.121605      4.365438 
1 1 1 9  25 12 f 20.32325 2.959671  4.335820       1.185155  5.521379       1.715262  3.252766       1.639434  23.23296 3.691441  17.41355 4.627296  5.819416       5.919342 
1 1 1 9  25 13 o 40.37163 1.600064  16.33975       1.285824  15.28436       1.719284  17.67931       1.936977  38.91235 2.209175  41.83091 2.315246  -2.918564      3.200128 
1 1 1 9  25 14 o 33.03521 2.033492  11.05768       1.330972  10.58905       1.750927  11.69910       2.048455  32.24809 2.714776  33.82234 3.028258  -1.574249      4.066984 
1 1 1 9  25 15 o 23.40198 4.010827  6.577653       1.860612  5.166343       2.938217  7.522452       2.404043  20.83581 6.419885  25.96815 4.809576  -5.132338      8.021654 
1 1 1 9  25 16 o 15.39666 4.231081  1.581503       1.804147  0.3947458      2.173688  4.209331       3.234556  11.91398 5.104438  18.87934 6.749290  -6.965353      8.462163 
1 1 1 9  25 17 o 21.87774 3.677060  5.975593       1.622088  4.172196       2.220133  8.040611       2.375720  17.90462 5.593466  25.85087 4.774537  -7.946253      7.354119 
1 1 1 9  25 18 o 17.20740 5.445090  0.000000       0.000000  ?              ?         4.067555       2.095934  ?        ?         17.20740 5.445090  ?              ?        
1 1 1 9  26 0  o 12.11016 2.506273  2.291529       0.6418560 2.919773       0.7407234 0.3980511      1.285944  16.96325 2.173914  7.257068 4.516603  0.000000       0.000000 
1 1 1 9  26 1  o 75.94987 0.8052221 57.70132       1.223037  57.05496       1.716764  58.36744       1.742801  75.51810 1.136657  76.38165 1.140851  -0.8635406     1.610444 
1 1 1 9  26 2  o 80.26280 0.8180290 64.34890       1.311533  62.48496       1.801633  66.45028       1.912943  79.02886 1.139857  81.49673 1.173632  -2.467873      1.636058 
1 1 1 9  26 3  o 85.13436 0.9181862 72.48299       1.542994  72.25955       2.023693  72.79326       2.384731  84.98219 1.190657  85.28654 1.398070  -0.3043518     1.836372 
1 1 1 9  26 4  o 182.6295 2.073535  333.1296       7.124261  330.1285       8.688065  339.2895       12.44727  181.4850 2.393603  183.7740 3.386569  -2.288971      4.147069 
1 1 1 9  26 5  o 67.04824 1.008503  44.97482       1.329895  45.11041       2.080359  44.88113       1.729406  67.12814 1.549543  66.96834 1.291212  0.1598053      2.017006 
1 1 1 9  26 6  o 44.66281 0.9198202 20.15211       0.8035252 19.01542       1.257127  20.93728       1.044814  43.58356 1.442203  45.74206 1.142071  -2.158501      1.839640 
1 1 1 9  26 7  o 62.51455 0.8604866 39.17332       1.063610  38.68386       1.626599  39.53892       1.405787  62.16919 1.308204  62.85991 1.118191  -0.6907272     1.720973 
1 1 1 9  26 8  o 129.4782 1.356978  167.6859       3.460615  169.8282       5.399753  166.1927       4.508135  130.1554 2.074348  128.8011 1.750038  1.354294       2.713955 
1 1 1 9  26 9  o 14.45591 2.214187  2.054706       0.5995864 2.695178       1.029367  1.725817       0.7376397 16.06503 3.316868  12.84679 2.934090  3.218236       4.428374 
1 1 1 9  26 10 o 43.78098 1.264575  18.23494       0.9653089 21.25647       1.979256  17.29191       1.105733  46.01088 2.150857  41.55109 1.330570  4.459789       2.529150 
1 1 1 9  26 11 o 74.90263 1.071802  56.06528       1.530196  56.88818       2.600494  55.62946       1.892515  75.29128 1.726955  74.51397 1.269906  0.7773132      2.143604 
1 1 1 9  26 12 f 52.07881 1.320114  27.28817       1.374788  26.90237       1.923692  27.69091       1.965469  51.70385 1.860299  52.45377 1.873525  -0.7499199     2.640229 
1 1 1 9  26 13 o 81.75768 1.305037  67.49323       2.119030  65.96310       3.170190  68.72903       2.848999  80.87968 1.959818  82.63567 1.723831  -1.755997      2.610073 
1 1 1 9  26 14 o 10.43165 3.082535  -0.3435766     1.159973  -1.713428      1.533244  1.489893       1.773828  7.746086 3.673161  13.11722 4.951362  -5.371137      6.165070 
1 1 1 9  26 15 o 38.87890 2.650178  16.55116       1.964998  13.71392       3.108404  18.43967       2.536003  35.61942 4.363356  42.13837 3.009137  -6.518948      5.300357 
1 1 1 9  26 16 o 32.30675 3.493691  11.77002       2.176768  9.516792       2.897978  14.68714       3.297381  28.37532 5.303272  36.23819 4.549594  -7.862869      6.987381 
1 1 1 9  26 17 o 10.04395 3.294576  -0.9549623     1.591906  -1.626659      2.216486  -0.2393484     2.287797  9.334393 4.421623  10.75352 4.885303  -1.419125      6.589152 
1 1 1 9  27 0  o 154.8954 2.480149  243.2723       7.348748  232.3490       12.16161  249.5546       9.222957  152.0321 4.005843  157.7586 2.925368  0.000000       0.000000 
1 1 1 9  27 1  o 166.7160 1.660396  277.7245       5.458279  283.4129       8.499225  273.7317       7.120767  168.1357 2.527489  165.2963 2.153941  2.839432       3.320793 
1 1 1 9  27 2  o 176.6845 1.623128  312.7769       5.734643  315.7909       8.200837  309.8928       8.022137  177.5150 2.309900  175.8541 2.280907  1.660873       3.246256 
1 1 1 9  27 3  o 36.08176 0.8166885 13.16227       0.5829743 14.90155       0.8083006 11.27669       0.8416079 38.59372 1.047192  33.56981 1.253519  5.023907       1.633377 
1 1 1 9  27 4  o 146.7526 1.517435  215.8217       4.379088  215.8824       6.848426  215.7796       5.695638  146.7410 2.333508  146.7641 1.940405  -0.2308655E-01 3.034869 
1 1 1 9  27 5  o 147.8312 1.496596  219.8082       4.406050  208.7321       6.433611  229.5918       6.046575  144.2932 2.229354  151.3692 1.997294  -7.076035      2.993193 
1 1 1 9  27 6  o 60.97765 0.9591044 37.23158       1.164227  37.37336       1.573960  37.06028       1.730015  61.10863 1.287838  60.84667 1.421618  0.2619591      1.918209 
1 1 1 9  27 7  f 85.50688 1.142874  72.80183       1.909765  75.19547       3.066861  71.28578       2.440741  86.63506 1.769989  84.37871 1.446301  2.256355       2.285748 
1 1 1 9  27 8  o 51.14084 0.9738430 26.31828       0.9818264 25.35727       1.507254  27.02662       1.294033  50.32014 1.497665  51.96154 1.245183  -1.641399      1.947686 
1 1 1 9  27 9  o 48.57920 1.141141  23.30120       1.012649  24.49921       1.882117  22.81310       1.201356  49.42541 1.903998  47.73299 1.258413  1.692421       2.282282 
1 1 1 9  27 10 o 41.16835 2.231889  15.00442       0.9696585 19.87906       3.762473  14.65762       1.003559  44.09214 4.266603  38.24456 1.312028  5.847580       4.463778 
1 1 1 9  27 11 o 27.74324 1.756302  7.128785       0.8792022 9.309496       1.740641  6.381862       1.018704  30.30811 2.871577  25.17836 2.022975  5.129749       3.512603 
1 1 1 9  27 12 o 25.41357 2.785004  6.669908       1.279675  6.543775       1.543798  6.946881       2.287680  25.35606 3.044239  25.47108 4.664503  -0.1150169     5.570007 
1 1 1 9  27 13 o 33.61890 1.892868  11.47856       1.267388  11.37125       1.712323  11.60857       1.884778  33.46909 2.558066  33.76872 2.790715  -0.2996330     3.785736 
1 1 1 9  27 14 o 17.98783 4.029569  3.765512       1.609413  2.482319       3.042614  4.264026       1.896443  16.50187 6.417018  19.47380 4.875609  -2.971930      8.059137 
1 1 1 9  27 15 o 26.60545 5.535454  9.502427       2.810583  9.807951       3.063513  7.878015       7.063908  29.21284 5.446240  23.99806 9.638644  5.214777       11.07091 
1 1 1 9  27 16 o 45.35970 2.363940  22.04601       2.135676  19.52719       2.962306  24.77221       3.081844  42.53405 3.482276  48.18533 3.197907  -5.651279      4.727881 
1 1 1 9  27 17 o 21.12995 5.522317  0.000000       0.000000  ?              ?         5.996433       2.359547  ?        ?         21.12995 5.522317  ?              ?        
1 1 1 9  28 0  o 19.49642 1.909403  4.059411       0.6698486 4.223722       0.8447006 3.781013       1.099518  20.21123 2.131836  18.78161 3.168367  0.000000       0.000000 
1 1 1 9  28 1  o 107.7036 1.130810  116.0977       2.406371  116.3484       3.704124  115.9146       3.165292  107.7949 1.718136  107.6124 1.470691  0.1824417      2.261620 
1 1 1 9  28 2  o 88.25279 0.8920758 77.92536       1.574203  78.75533       2.254947  77.13633       2.198639  88.71059 1.270957  87.79500 1.252144  0.9155884      1.784152 
1 1 1 9  28 3  o 96.37671 1.058330  92.36044       2.020766  88.66833       2.658116  97.41621       3.110497  94.11613 1.412147  98.63728 1.576735  -4.521149      2.116661 
1 1 1 9  28 4  o 51.06394 0.8391706 26.29177       0.8501629 23.97727       1.247441  28.29921       1.161751  48.94673 1.274284  53.18114 1.092259  -4.234413      1.678341 
1 1 1 9  28 5  o 91.64395 1.059509  84.03990       1.939725  83.26203       2.674248  84.90350       2.817744  91.19886 1.466163  92.08904 1.529902  -0.8901749     2.119018 
1 1 1 9  28 6  o 50.22619 0.8832720 25.15486       0.8698612 25.72709       1.380234  24.77783       1.120362  50.69386 1.361342  49.75852 1.125800  0.9353333      1.766544 
1 1 1 9  28 7  o 89.25940 1.057566  79.69590       1.847528  80.21468       2.936362  79.35593       2.377000  89.48681 1.640667  89.03198 1.334914  0.4548264      2.115132 
1 1 1 9  28 8  o 33.66100 1.118156  11.35770       0.7263319 11.33239       1.195383  11.37251       0.9145082 33.62273 1.777641  33.69927 1.356866  -0.7654190E-01 2.236313 
1 1 1 9  28 9  o 39.85702 1.018092  15.69313       0.7873095 16.83853       1.299619  15.02906       0.9895591 40.98019 1.585667  38.73384 1.277383  2.246353       2.036184 
1 1 1 9  28 10 o 49.99857 1.142620  23.80357       1.013829  27.86164       2.023616  22.44366       1.171451  52.66634 1.921166  47.33079 1.237514  5.335556       2.285240 
1 1 1 9  28 11 o 13.52336 2.949883  1.798362       0.7973236 2.050495       1.581107  1.712380       0.9233208 14.30451 4.740478  12.74220 3.512137  1.562309       5.899765 
1 1 1 9  28 12 o 26.07306 1.656551  6.456384       0.8155206 8.167532       1.472531  5.699343       0.9794455 28.37872 2.594429  23.76741 2.060480  4.611301       3.313101 
1 1 1 9  28 13 o 39.95360 1.652205  16.22729       1.320072  15.98827       1.870430  16.46449       1.863318  39.65435 2.358417  40.25284 2.314517  -0.5984840     3.304409 
1 1 1 9  28 14 o 29.86291 3.109339  9.937457       1.548961  9.224408       3.012012  10.19384       1.806086  28.32408 5.513790  31.40174 2.875774  -3.077662      6.218678 
1 1 1 9  28 15 o 20.74260 5.124688  5.709458       2.417334  6.334772       2.540492  -0.2749129     7.859194  23.08326 5.560672  18.40194 8.609798  4.681318       10.24938 
1 1 1 9  28 16 o 29.87908 4.070977  11.84796       2.328200  8.240172       3.439180  14.90005       3.163246  23.88770 6.844692  35.87046 4.409262  -11.98277      8.141953 
1 1 1 9  28 17 o 17.19912 7.531961  0.000000       0.000000  ?              ?         5.110612       4.935077  ?        ?         17.19912 7.531961  ?              ?        
1 1 1 9  29 0  o 35.24640 1.416306  12.14804       0.8485224 11.78565       0.9683340 13.34668       1.761080  34.23346 1.419590  36.25934 2.451214  0.000000       0.000000 
1 1 1 9  29 1  o 118.9153 1.306657  141.5923       3.106763  139.1187       4.331567  144.2129       4.458433  117.8473 1.837789  119.9832 1.857940  -2.135979      2.613313 
1 1 1 9  29 2  o 56.73703 0.7945336 32.29954       0.8931372 31.53856       1.350647  32.89087       1.190609  56.13893 1.202950  57.33514 1.038290  -1.196209      1.589067 
1 1 1 9  29 3  o 55.34321 0.8887925 30.25937       0.9682281 32.79542       1.534464  28.58171       1.248050  57.24228 1.340324  53.44414 1.167621  3.798141       1.777585 
1 1 1 9  29 4  o 74.64119 1.096144  55.17058       1.567509  53.70983       1.942066  57.90096       2.655142  73.25225 1.325601  76.03012 1.746112  -2.777870      2.192288 
1 1 1 9  29 5  o 52.43436 0.9121970 27.27608       0.9236158 28.44697       1.533832  26.61000       1.156872  53.30305 1.438784  51.56568 1.121746  1.737377       1.824394 
1 1 1 9  29 6  o 12.09925 2.311747  1.525665       0.5643722 1.461221       0.9059722 1.566533       0.7214596 11.96038 3.541039  12.23812 2.972833  -0.2777462     4.623494 
1 1 1 9  29 7  o 27.67339 1.236432  7.482180       0.6606187 8.398119       1.113413  6.984550       0.8206838 28.94126 1.923574  26.40552 1.554001  2.535740       2.472864 
1 1 1 9  29 8  o 39.69792 1.276882  15.79615       0.9174353 15.82047       1.711715  15.78634       1.086707  39.69575 2.156043  39.70010 1.368645  -0.4348755E-02 2.553764 
1 1 1 9  29 9  o 37.57913 1.401018  14.81076       0.9031717 12.96505       1.766664  15.46383       1.050879  35.87644 2.462151  39.28183 1.337615  -3.405384      2.802035 
1 1 1 9  29 10 o 94.63007 1.259341  90.28397       2.353796  91.52106       3.106235  88.61566       3.607198  95.43789 1.627359  93.82224 1.922358  1.615646       2.518682 
1 1 1 9  29 11 o 13.55028 2.348890  1.942400       0.6314067 2.055596       0.9271421 1.844489       0.8622708 13.91282 3.364084  13.18775 3.279036  0.7250748      4.697780 
1 1 1 9  29 12 o 36.86245 1.450074  13.14451       0.9431370 14.95568       1.886943  12.54136       1.088912  38.40736 2.456486  35.31754 1.541603  3.089825       2.900148 
1 1 1 9  29 13 o 40.10230 2.374565  17.96149       1.122275  15.12404       3.410797  18.30598       1.188451  37.56323 4.540074  42.64137 1.393543  -5.078144      4.749130 
1 1 1 9  29 14 o 18.08908 4.273491  3.657763       1.771763  4.385316       2.903223  3.225987       2.236538  19.25998 6.423645  16.91818 5.638057  2.341793       8.546982 
1 1 1 9  29 15 o 15.09768 4.683376  1.548928       2.414579  2.575082       2.550761  -7.298744      7.489930  15.43387 5.904620  14.76148 7.271279  0.6723957      9.366752 
1 1 1 9  29 16 o 15.49192 3.979209  3.330601       1.782246  0.2959055      3.469382  4.418545       2.077294  12.81097 5.886098  18.17287 5.356330  -5.361902      7.958418 
1 1 1 9  30 0  o 153.2096 2.477856  236.1480       7.137684  236.8004       8.736399  234.8383       12.37827  153.6491 2.845148  152.7701 4.057611  0.000000       0.000000 
1 1 1 9  30 1  o 129.8862 1.324141  169.0750       3.408118  169.5211       4.526734  168.4912       5.178330  130.1000 1.739714  129.6725 1.996695  0.4274597      2.648282 
1 1 1 9  30 2  o 131.8080 1.607631  173.9143       4.157795  172.6315       5.372930  175.8291       6.564460  131.2385 2.047010  132.3775 2.479447  -1.138977      3.215262 
1 1 1 9  30 3  o 57.40223 0.8924049 33.02344       0.9872003 33.13895       1.241251  32.82460       1.628559  57.54638 1.078478  57.25807 1.422122  0.2883148      1.784810 
1 1 1 9  30 4  o 97.03799 1.239054  95.27281       2.277567  91.35013       3.865047  97.35953       2.819001  95.46360 2.024357  98.61238 1.429334  -3.148781      2.478107 
1 1 1 9  30 5  o 98.93822 1.097225  98.48795       2.157539  93.30498       3.184689  102.8848       2.933239  96.51141 1.649903  101.3650 1.446869  -4.853600      2.194450 
1 1 1 9  30 6  f 36.61417 0.9900377 13.35095       0.7130263 13.82243       1.123097  13.03260       0.9228745 37.14852 1.511630  36.07983 1.278934  1.068691       1.980075 
1 1 1 9  30 7  o 46.55277 1.188887  22.37522       0.9807718 20.29334       1.844814  23.19547       1.157974  44.97193 2.051073  48.13361 1.202875  -3.161686      2.377774 
1 1 1 9  30 8  o 108.0797 1.142228  117.2791       2.464588  115.5773       3.580108  118.8121       3.397930  107.3224 1.667922  108.8371 1.561017  -1.514679      2.284456 
1 1 1 9  30 9  o 74.77242 0.9853140 56.13728       1.461130  55.48644       2.207447  56.64477       1.949254  74.37232 1.484052  75.17252 1.296520  -0.8002014     1.970628 
1 1 1 9  30 10 o 71.02673 1.030387  50.53513       1.460545  52.16806       2.149944  49.13567       1.990324  72.08363 1.491285  69.96983 1.422273  2.113792       2.060774 
1 1 1 9  30 11 o 65.03593 1.097184  42.61767       1.416834  43.39941       1.903163  41.64574       2.122076  65.72848 1.447747  64.34339 1.649024  1.385086       2.194368 
1 1 1 9  30 12 o 41.83010 1.432858  18.10303       1.033034  16.92937       2.040286  18.50763       1.197933  40.76478 2.502512  42.89543 1.396341  -2.130650      2.865717 
1 1 1 9  30 13 o 13.07492 3.764234  1.234164       0.8605173 0.2416494      3.926931  1.284227       0.8819530 15.04882 6.647388  11.10103 3.534129  3.947792       7.528469 
1 1 1 9  30 14 o 71.90939 1.619116  53.31578       2.306968  45.66540       3.289893  60.71698       3.235870  66.66268 2.467567  77.15611 2.096963  -10.49342      3.238231 
1 1 1 9  30 15 o 19.19311 5.441079  4.635392       2.644303  4.012716       2.912534  7.556499       6.308319  17.51671 6.390309  20.86951 8.808252  -3.352806      10.88216 
1 1 1 9  30 16 o 18.91439 4.901397  5.570736       2.403464  5.644705       2.983088  5.433878       4.057656  19.50491 6.511400  18.32386 7.327784  1.181049       9.802794 
1 1 1 9  31 0  o 128.3852 1.720247  165.2765       4.413320  167.4765       6.273910  163.1216       6.209346  129.2323 2.429294  127.5381 2.436293  0.000000       0.000000 
1 1 1 9  31 1  o 41.73721 0.8488252 17.44772       0.7076399 17.72597       0.9808473 17.14568       1.021924  42.08551 1.165303  41.38890 1.234539  0.6966019      1.697650 
1 1 1 9  31 2  o 51.57116 0.7951676 26.69944       0.8174308 28.06859       1.130784  25.20086       1.183029  52.96220 1.067538  50.18012 1.178782  2.782078       1.590335 
1 1 1 9  31 3  o 97.38408 1.552849  94.59879       2.592818  94.11243       2.975975  96.13113       5.282413  96.94119 1.534938  97.82697 2.699876  -0.8857727     3.105699 
1 1 1 9  31 4  f 54.51424 0.9485754 29.07901       0.9978243 32.25644       1.680721  27.34947       1.240003  56.75516 1.480677  52.27332 1.186077  4.481842       1.897151 
1 1 1 9  31 5  o 136.0945 1.452185  185.9172       3.873976  185.2175       6.112852  186.3867       5.008087  135.8375 2.250060  136.3515 1.836461  -0.5140076     2.904369 
1 1 1 9  31 6  o 63.88773 1.529163  37.16042       1.393396  46.63297       3.797493  35.68668       1.497872  68.07504 2.789196  59.70044 1.254490  8.374599       3.058326 
1 1 1 9  31 7  o 57.28378 0.9273321 32.72364       1.048384  33.84772       1.632112  31.93403       1.367911  58.10832 1.404370  56.45925 1.211414  1.649075       1.854664 
1 1 1 9  31 8  o 26.95454 1.278973  7.503934       0.6611947 6.470009       1.056710  8.169185       0.8476253 25.36694 2.082849  28.54215 1.484866  -3.175203      2.557946 
1 1 1 9  31 9  o 117.7810 1.303576  139.6453       3.062868  140.0869       4.188364  139.1377       4.490502  118.0087 1.774599  117.5533 1.909985  0.4553833      2.607153 
1 1 1 9  31 10 o 63.63813 0.9629874 40.56576       1.210659  41.13818       1.869634  40.15244       1.588722  64.00688 1.460495  63.26937 1.255522  0.7375069      1.925975 
1 1 1 9  31 11 o 11.56051 2.946421  1.119817       0.8481166 0.8662406      1.062400  1.565351       1.408232  10.32069 3.845245  12.80033 4.465385  -2.479647      5.892841 
1 1 1 9  31 12 o 25.69475 1.785972  6.461943       0.7946305 7.338794       1.632537  6.189697       0.9096630 26.65634 3.062194  24.73317 1.838954  1.923172       3.571944 
1 1 1 9  31 13 o 26.79510 3.854654  10.53187       1.065977  5.224658       4.032864  10.93052       1.105287  20.72684 7.523664  32.86337 1.681640  -12.13652      7.709308 
1 1 1 9  31 14 o 29.02157 2.659027  7.965553       1.091935  10.91763       3.010390  7.518313       1.171733  30.98914 4.857170  27.05400 2.165545  3.935143       5.318053 
1 1 1 9  31 15 o 28.48291 7.876529  0.000000       0.000000  ?              ?         12.77209       4.634592  ?        ?         28.48291 7.876529  ?              ?        
1 1 1 9  31 16 o 15.52993 6.529917  0.000000       0.000000  ?              ?         3.444986       3.445433  ?        ?         15.52993 6.529917  ?              ?        
1 1 1 9  32 0  o 34.57444 1.366268  12.08276       0.9382797 12.25099       1.317114  11.90941       1.336964  34.82657 1.902910  34.32232 1.961043  0.000000       0.000000 
1 1 1 9  32 1  o 66.42958 0.8542644 44.38549       1.128432  41.66885       1.655427  46.74340       1.542262  64.51767 1.282925  68.34150 1.128350  -3.823830      1.708529 
1 1 1 9  32 2  o 55.98032 0.8946977 31.34858       1.000405  31.77426       1.456600  30.96849       1.376378  56.33854 1.292721  55.62210 1.237258  0.7164383      1.789395 
1 1 1 9  32 3  o 9.744277 2.417537  0.8428348      0.5840560 0.8832307      0.8070611 0.7984158      0.8462949 9.828927 3.385076  9.659627 3.452420  0.1693001      4.835074 
1 1 1 9  32 4  o 62.08574 1.077432  38.15533       1.243149  39.86457       2.237267  37.39187       1.495225  63.05913 1.773944  61.11235 1.223341  1.946777       2.154864 
1 1 1 9  32 5  o 59.05404 0.8918610 34.92596       1.042370  34.89191       1.592900  34.95147       1.378501  59.02301 1.349389  59.08508 1.166539  -0.6206512E-01 1.783722 
1 1 1 9  32 6  o 50.73137 0.9209493 25.89829       0.9200091 25.15274       1.421126  26.43618       1.207097  50.09035 1.418562  51.37238 1.174850  -1.282036      1.841899 
1 1 1 9  32 7  f 25.72781 1.570053  6.639509       0.7864961 6.744065       1.270707  6.574581       1.001351  25.87436 2.455533  25.58125 1.957196  0.2931099      3.140105 
1 1 1 9  32 8  o 84.82251 1.018224  72.32939       1.721744  70.98815       2.526041  73.49314       2.352988  84.07224 1.502304  85.57278 1.374846  -1.500534      2.036447 
1 1 1 9  32 9  o 85.18797 1.083542  72.89059       1.845989  71.83662       2.597611  73.96593       2.623831  84.56502 1.535866  85.81093 1.528844  -1.245911      2.167083 
1 1 1 9  32 10 o 69.48943 0.9683738 48.61754       1.342029  44.90270       1.912174  52.22362       1.883971  66.85341 1.430125  72.12546 1.306038  -5.272049      1.936748 
1 1 1 9  32 11 o 68.95685 1.010873  47.99688       1.383334  46.79488       2.075515  48.95762       1.855569  68.14693 1.522823  69.76676 1.329838  -1.619827      2.021747 
1 1 1 9  32 12 o 23.49465 1.951364  6.018271       0.7730073 5.049618       1.521583  6.355245       0.8974469 21.94233 3.467233  25.04697 1.791528  -3.104643      3.902727 
1 1 1 9  32 13 o 22.16553 1.939870  5.379137       0.7750126 4.307272       1.355742  5.899432       0.9445658 20.24978 3.347547  24.08128 1.961204  -3.831495      3.879741 
1 1 1 9  32 14 o 9.004775 2.979761  -0.5540522     0.9219156 -0.6017044     2.479698  -0.5464090     0.9931026 11.07611 5.046279  6.933438 3.170328  4.142675       5.959523 
1 1 1 9  32 15 o 12.68351 3.925083  0.7372258      2.073546  2.619774       2.609523  -2.487526      3.415358  14.51222 5.846044  10.85479 5.239168  3.657434       7.850166 
1 1 1 9  33 0  o 48.40508 1.100188  23.61757       1.048453  24.12312       1.383358  22.93521       1.607153  49.03511 1.413171  47.77504 1.686597  0.000000       0.000000 
1 1 1 9  33 1  o 81.73925 0.8719562 66.89111       1.425367  66.66025       2.002873  67.12803       2.028927  81.59682 1.227299  81.88168 1.238939  -0.2848663     1.743912 
1 1 1 9  33 2  o 52.90874 0.8403686 28.06560       0.8773659 28.27940       1.152856  27.77135       1.352480  53.15350 1.084460  52.66397 1.284066  0.4895287      1.680737 
1 1 1 9  33 3  o 48.67034 0.8483769 23.70825       0.8233239 26.26479       1.181708  21.29654       1.147746  51.22150 1.153527  46.11917 1.244327  5.102333       1.696754 
1 1 1 9  33 4  o 97.25407 1.161075  94.26696       2.241184  99.44928       3.421739  90.37336       2.965931  99.56709 1.718308  94.94105 1.561986  4.626045       2.322151 
1 1 1 9  33 5  o 18.22328 1.747323  3.432725       0.6188872 2.868269       0.9435019 3.859007       0.8199277 16.85491 2.798893  19.59164 2.092545  -2.736727      3.494645 
1 1 1 9  33 6  o 119.8666 1.415525  144.6507       3.385083  140.1039       4.916434  148.7490       4.667705  118.0480 2.082387  121.6851 1.917945  -3.637009      2.831051 
1 1 1 9  33 7  o 35.61462 1.072169  12.75581       0.7583183 12.59719       1.138312  12.88237       1.016795  35.40571 1.607525  35.82354 1.419172  -0.4178276     2.144338 
1 1 1 9  33 8  o 61.55779 0.9563982 38.01571       1.171636  38.10125       1.746864  37.94576       1.579618  61.61035 1.417671  61.50521 1.284133  0.1051369      1.912796 
1 1 1 9  33 9  o 17.74653 1.857404  3.342848       0.6188432 2.740774       0.9526331 3.782420       0.8139839 16.13820 3.062364  19.35487 2.102788  -3.216675      3.714807 
1 1 1 9  33 10 o 98.25166 1.232574  97.34706       2.412370  97.62927       3.271748  97.01085       3.571086  98.44394 1.661731  98.05939 1.820879  0.3845520      2.465148 
1 1 1 9  33 11 o 33.37025 1.428231  11.64669       0.8388057 10.55461       1.590379  12.06756       0.9872931 32.13045 2.474878  34.61005 1.426310  -2.479595      2.856463 
1 1 1 9  33 12 o 58.73259 2.079126  37.78209       1.615049  32.96952       4.354312  38.54979       1.739100  55.63618 3.913202  61.82900 1.406379  -6.192818      4.158251 
1 1 1 9  33 13 f 26.30405 1.830523  7.924733       0.7978990 5.768170       1.535514  8.722427       0.9338800 23.29040 3.296453  29.31771 1.592689  -6.027311      3.661046 
1 1 1 9  33 14 o 22.92311 3.821331  6.901885       1.206849  6.996712       1.275750  6.094454       3.722648  25.82231 2.470248  20.02391 7.232438  5.798399       7.642662 
1 1 1 9  33 15 o 13.04274 4.136053  1.089403       2.254505  1.789685       2.923402  0.6171401E-01  3.541465  13.52103 5.858474  12.56445 5.840036  0.9565811      8.272106 
1 1 1 9  34 0  o 183.0435 2.395124  337.2541       8.760340  334.8956       12.27132  339.7052       12.51012  182.3978 3.366449  183.6892 3.407858  0.000000       0.000000 
1 1 1 9  34 1  o 35.57893 0.8374096 12.66891       0.5956572 13.15379       0.8537849 12.20908       0.8314327 36.24205 1.177893  34.91581 1.190625  1.326244       1.674819 
1 1 1 9  34 2  o 70.04568 0.7987295 49.12646       1.118830  49.87947       1.596459  48.39965       1.568441  70.57291 1.131070  69.51844 1.128076  1.054474       1.597459 
1 1 1 9  34 3  o 48.42435 0.8544150 23.55903       0.8249118 25.35666       1.156524  21.69736       1.176947  50.31430 1.149299  46.53440 1.264599  3.779892       1.708830 
1 1 1 9  34 4  o 14.69634 2.071897  2.371185       0.5778942 1.629312       0.9106663 2.871350       0.7477404 12.49656 3.503532  16.89613 2.212757  -4.399568      4.143794 
1 1 1 9  34 5  o 89.41136 1.149937  80.17625       1.975974  80.43653       3.287719  80.02907       2.472328  89.48045 1.837116  89.34227 1.383627  0.1381836      2.299874 
1 1 1 9  34 6  o 70.77654 1.030455  50.26116       1.457827  52.68230       2.090390  47.96862       2.034119  72.43758 1.442890  69.11549 1.471537  3.322090       2.060911 
1 1 1 9  34 7  o 43.78360 1.000023  19.28682       0.8716561 18.72038       1.285322  19.76915       1.186067  43.17826 1.488390  44.38894 1.335994  -1.210682      2.000046 
1 1 1 9  34 8  o 49.13390 0.9438987 24.28181       0.9191159 23.84094       1.390231  24.62414       1.225037  48.72394 1.426640  49.54386 1.236316  -0.8199158     1.887797 
1 1 1 9  34 9  o 82.11414 1.018235  67.67260       1.660256  68.51875       2.509236  67.01369       2.214248  82.54683 1.519886  81.68146 1.355417  0.8653717      2.036470 
1 1 1 9  34 10 o 17.99762 1.765772  3.223023       0.6221529 3.727751       1.012197  2.916550       0.7887383 19.07598 2.653067  16.91927 2.330888  2.156708       3.531544 
1 1 1 9  34 11 o 36.60470 1.275825  12.95703       0.8658506 15.26294       1.603300  12.00763       1.028769  38.71897 2.070433  34.49044 1.491383  4.228531       2.551650 
1 1 1 9  34 12 f 15.93373 2.430513  3.153687       0.7360633 1.551012       1.298916  3.911778       0.8933443 12.33051 4.289805  19.53695 2.286294  -7.206440      4.861025 
1 1 1 9  34 13 o 15.59691 5.753129  2.886609       2.366361  2.886609       2.366361  ?              ?         15.59691 5.753129  ?        ?         ?              ?        
1 1 1 9  34 14 o 11.67475 4.312120  1.510418       1.330281  1.510418       1.330281  ?              ?         11.67475 4.312120  ?        ?         ?              ?        
1 1 1 9  35 0  o 4.384640 2.196862  -0.9608462     0.6766584 -1.075325      0.8503495 -0.7632205     1.117268  3.790456 2.712373  4.978825 3.456564  0.000000       0.000000 
1 1 1 9  35 1  o 74.27008 0.9061350 55.22619       1.326464  55.02349       1.733076  55.51288       2.061079  74.11777 1.169137  74.42239 1.384717  -0.3046265     1.812270 
1 1 1 9  35 2  o 54.31619 0.7606658 29.53806       0.8262345 28.92349       1.160791  30.16918       1.176307  53.74333 1.079940  54.88905 1.071532  -1.145714      1.521332 
1 1 1 9  35 3  o 59.04107 0.8201156 34.91454       0.9645277 34.85926       1.306383  34.98078       1.430093  58.99432 1.107211  59.08783 1.210142  -0.9350586E-01 1.640231 
1 1 1 9  35 4  o 74.17438 1.056264  55.94231       1.522131  52.01711       2.414916  58.52963       1.960629  71.95091 1.678169  76.39784 1.283170  -4.446930      2.112529 
1 1 1 9  35 5  f 76.82452 1.144030  59.30275       1.757661  60.31590       2.499337  58.31140       2.472298  77.47478 1.613001  76.17428 1.622790  1.300499       2.288060 
1 1 1 9  35 6  f 79.93953 1.051406  64.17801       1.680659  65.65521       2.377951  62.70363       2.375674  80.86243 1.470368  79.01662 1.503275  1.845810       2.102812 
1 1 1 9  35 7  o 20.37532 1.628853  4.188480       0.6622579 4.074850       0.9017920 4.321506       0.9757184 20.08151 2.245329  20.66913 2.360328  -0.5876179     3.257706 
1 1 1 9  35 8  o 59.01771 1.090052  34.97774       1.269899  34.73832       1.664372  35.31130       1.964539  58.80192 1.415236  59.23350 1.658301  -0.4315834     2.180104 
1 1 1 9  35 9  o 11.64043 2.813762  1.354251       0.7681052 1.484511       0.9355254 1.084806       1.345503  11.86023 3.616128  11.42064 4.311919  0.4395857      5.627524 
1 1 1 9  35 10 o 53.85873 1.137965  28.49245       1.131005  31.43361       2.085242  27.26659       1.346226  55.67469 1.872702  52.04277 1.293385  3.631924       2.275930 
1 1 1 9  35 11 o 23.39447 3.306152  9.743402       0.9968555 0.2738656      3.636668  10.51272       1.036558  14.54313 6.413986  32.24582 1.607275  -17.70269      6.612303 
1 1 1 9  35 12 o 37.17672 1.334541  13.92350       0.9046439 14.61389       1.681727  13.64238       1.073134  37.65736 2.232933  36.69607 1.462192  0.9612923      2.669081 
1 1 1 9  35 13 o 16.01712 3.977535  3.002504       1.269969  3.002504       1.269969  ?              ?         16.01712 3.977535  ?        ?         ?              ?        
1 1 1 9  35 14 o 17.01934 4.672939  3.695635       1.638389  3.695635       1.638389  ?              ?         17.01934 4.672939  ?        ?         ?              ?        
1 1 1 9  36 0  o 76.82573 1.200612  59.20572       1.838132  58.66484       2.506960  59.83455       2.703131  76.45564 1.641170  77.19582 1.752837  0.000000       0.000000 
1 1 1 9  36 1  o 38.81873 0.7941723 15.11218       0.6159921 15.39936       0.8578141 14.80642       0.8851162 39.20190 1.094098  38.43555 1.151429  0.7663498      1.588345 
1 1 1 9  36 2  o 37.00784 0.8091856 13.73268       0.5986402 14.24632       0.8478302 13.22201       0.8453852 37.69967 1.124453  36.31601 1.163929  1.383656       1.618371 
1 1 1 9  36 3  o 11.12775 2.304610  1.272551       0.5491961 1.041059       0.7558339 1.531467       0.7993530 10.20568 3.273988  12.04983 3.244368  -1.844153      4.609221 
1 1 1 9  36 4  o 26.21486 1.271766  6.952747       0.6593608 6.613294       0.9960484 7.217532       0.8797054 25.62924 1.943188  26.80047 1.641213  -1.171232      2.543532 
1 1 1 9  36 5  o 33.84736 1.116845  11.52479       0.7547049 11.25672       1.092791  11.76923       1.043539  33.46506 1.632734  34.22965 1.524321  -0.7645912     2.233691 
1 1 1 9  36 6  o 67.35804 0.9382440 45.74185       1.257569  43.04950       1.838894  48.10728       1.723638  65.47260 1.404324  69.24348 1.244621  -3.770889      1.876488 
1 1 1 9  36 7  o 22.91645 1.711821  5.149710       0.7586627 4.689543       0.9419206 5.999580       1.280067  21.53524 2.186928  24.29767 2.634135  -2.762430      3.423642 
1 1 1 9  36 8  o 43.77940 0.9961705 18.63371       0.8518768 22.39892       1.400614  16.42309       1.073202  47.15300 1.485180  40.40581 1.328029  6.747192       1.992341 
1 1 1 9  36 9  f 61.40059 1.259089  37.68499       1.481089  39.81100       2.510538  36.55005       1.834300  62.61312 2.004802  60.18805 1.523807  2.425064       2.518178 
1 1 1 9  36 10 o 16.30759 3.811698  2.883721       0.8290847 -1.895849      5.422192  2.998143       0.8389500 15.51735 7.217832  17.09783 2.453381  -1.580486      7.623396 
1 1 1 9  36 11 o 11.17645 2.637407  1.305553       0.6754398 1.177736       1.156340  1.371749       0.8321624 11.08411 4.028186  11.26879 3.405494  -0.1846809     5.274815 
1 1 1 9  36 12 o 28.55065 3.105470  9.605189       1.580189  4.448133       2.132403  15.88629       2.353348  18.64796 5.404825  38.45334 3.060005  -19.80538      6.210939 
1 1 1 9  36 13 o 26.18022 2.797589  7.365835       1.464830  7.365835       1.464830  ?              ?         26.18022 2.797589  ?        ?         ?              ?        
1 1 1 9  37 0  o 113.9855 1.577040  130.6260       3.590309  129.7377       4.991247  131.5784       5.168310  113.5925 2.198834  114.3786 2.261271  0.000000       0.000000 
1 1 1 9  37 1  o 49.13146 0.7929356 24.22866       0.7779153 22.83208       1.106187  25.59511       1.094187  47.72491 1.158920  50.53801 1.082539  -2.813095      1.585871 
1 1 1 9  37 2  o 73.19078 0.8860999 53.75426       1.285147  53.51724       1.952161  53.93556       1.707297  73.03358 1.336482  73.34798 1.163834  -0.3143997     1.772200 
1 1 1 9  37 3  o 103.6188 1.035832  107.9070       2.140333  109.1087       2.926283  106.5247       3.138637  104.2572 1.403396  102.9804 1.523901  1.276833       2.071665 
1 1 1 9  37 4  o 29.78126 1.206249  8.936441       0.7168969 9.218148       0.9917227 8.628119       1.037518  30.28046 1.637562  29.28207 1.771592  0.9983921      2.412498 
1 1 1 9  37 5  o 17.70819 1.818227  3.145750       0.6386960 3.771844       0.9574226 2.643703       0.8573462 19.28626 2.482136  16.13013 2.657593  3.156137       3.636454 
1 1 1 9  37 6  o 18.14127 1.700895  3.279434       0.6115653 3.811998       0.9440855 2.894375       0.8027663 19.38515 2.435074  16.89739 2.375415  2.487759       3.401790 
1 1 1 9  37 7  o 9.395953 2.419972  0.7648013      0.5963076 0.5343700      0.8836741 0.9574604      0.8080091 8.859530 3.455558  9.932376 3.388833  -1.072845      4.839945 
1 1 1 9  37 8  o 86.22647 1.080544  75.20982       1.848332  73.31869       2.777326  76.71329       2.476358  85.19886 1.629908  87.25407 1.419050  -2.055214      2.161089 
1 1 1 9  37 9  o 60.17770 1.122481  36.76268       1.261060  36.15246       2.214537  37.05552       1.534083  59.68922 1.855056  60.66618 1.264365  -0.9769630     2.244962 
1 1 1 9  37 10 f 19.29051 2.095687  3.654521       0.7638959 5.285768       1.287449  2.768204       0.9489964 22.54446 2.855355  16.03655 3.068317  6.507908       4.191374 
1 1 1 9  37 11 o 24.87680 2.495365  6.978474       1.083850  7.330952       1.306523  6.200551       1.940974  26.53935 2.461483  23.21425 4.341486  3.325100       4.990731 
1 1 1 9  37 12 o 12.09981 4.938224  1.423295       1.892210  1.423295       1.892210  ?              ?         12.09981 4.938224  ?        ?         ?              ?        
1 1 1 9  37 13 o 17.30141 4.106929  3.645804       1.401709  3.645804       1.401709  ?              ?         17.30141 4.106929  ?        ?         ?              ?        
1 1 1 9  38 0  f 7.514019 3.401758  -0.7087861E-01 0.7847878 -0.3382027     0.8522854 1.419122       2.012145  4.703353 3.184222  10.32469 6.012368  0.000000       0.000000 
1 1 1 9  38 1  o 46.52903 0.9431104 21.69190       0.8751807 22.18711       1.292987  21.27318       1.188935  47.01303 1.375137  46.04502 1.291057  0.9680176      1.886221 
1 1 1 9  38 2  o 40.83218 0.7834373 16.68602       0.6391735 15.79033       0.8835562 17.66936       0.9257768 39.68424 1.113233  41.98013 1.102637  -2.295895      1.566875 
1 1 1 9  38 3  o 43.45872 0.9050347 18.50858       0.7548512 17.45362       0.9316821 20.52419       1.287812  41.71826 1.116636  45.19917 1.424597  -3.480911      1.810069 
1 1 1 9  38 4  o 14.70415 2.138657  2.297069       0.6189872 1.534762       0.8780773 3.050081       0.8727076 12.07018 3.458539  17.33813 2.516730  -5.267945      4.277315 
1 1 1 9  38 5  o 40.86625 0.9856314 16.75001       0.7982537 17.08058       1.218885  16.50176       1.056295  41.20477 1.479058  40.52773 1.303175  0.6770401      1.971263 
1 1 1 9  38 6  o 39.54935 0.9815193 15.79270       0.7681948 15.40479       1.166538  16.08973       1.020777  39.09898 1.491776  39.99972 1.275981  -0.9007339     1.963039 
1 1 1 9  38 7  o 44.93929 0.9587234 20.31378       0.8551628 20.53160       1.294322  20.14504       1.139234  45.13420 1.433860  44.74437 1.273047  0.3898354      1.917447 
1 1 1 9  38 8  o 22.98766 1.507379  5.328280       0.6707545 5.620151       1.108720  5.159785       0.8424026 23.42788 2.366241  22.54745 1.868067  0.8804321      3.014758 
1 1 1 9  38 9  o 50.84550 1.407890  0.000000       0.000000  ?              ?         26.08994       1.431697  ?        ?         50.84550 1.407890  ?              ?        
1 1 1 9  38 10 o 21.63532 3.778629  6.067458       1.570484  4.425725       3.086076  6.641207       1.824384  18.53909 6.596064  24.73156 3.688373  -6.192469      7.557259 
1 1 1 9  38 11 o 20.84554 3.036134  5.392469       1.061988  5.709199       1.218589  4.392265       2.165496  23.25314 2.620268  18.43793 5.477832  4.815203       6.072268 
1 1 1 9  38 12 o 25.58130 4.749269  8.090685       2.338831  8.090685       2.338831  ?              ?         25.58130 4.749269  ?        ?         ?              ?        
1 1 1 9  39 0  o 58.92746 1.323548  35.42571       1.455647  36.30977       1.782247  33.65433       2.522808  60.12628 1.484093  57.72865 2.191936  0.000000       0.000000 
1 1 1 9  39 1  f 45.40185 0.8487129 20.64962       0.7611368 20.47400       0.9988678 20.89279       1.175360  45.18362 1.105343  45.62008 1.288205  -0.4364662     1.697426 
1 1 1 9  39 2  o 18.46695 1.703544  3.507087       0.6158668 2.698378       0.8723901 4.310542       0.8695513 16.28404 2.678667  20.64985 2.105466  -4.365818      3.407087 
1 1 1 9  39 3  f 40.40324 0.8730991 16.47463       0.6987842 17.04856       0.9358057 15.75128       1.050583  41.21580 1.135251  39.59069 1.326806  1.625114       1.746198 
1 1 1 9  39 4  o 51.04941 0.9299651 26.11893       0.9426190 26.96523       1.430978  25.47022       1.252842  51.76184 1.382271  50.33697 1.244455  1.424870       1.859930 
1 1 1 9  39 5  o 44.39008 0.9976946 19.85181       0.8719240 19.79087       1.356877  19.89468       1.137978  44.30457 1.531306  44.47559 1.279328  -0.1710281     1.995389 
1 1 1 9  39 6  o 64.53288 0.9292908 41.94214       1.193703  41.82494       1.775228  42.03887       1.612746  64.42873 1.377668  64.63702 1.247541  -0.2082901     1.858582 
1 1 1 9  39 7  o 55.16768 1.818183  31.45597       1.279365  31.05497       3.726715  31.50955       1.362146  54.37891 3.426618  55.95646 1.217148  -1.577549      3.636366 
1 1 1 9  39 8  o 87.47324 1.392019  77.28440       2.343565  80.05924       3.911781  75.73081       2.927003  88.48951 2.210308  86.45695 1.692751  2.032555       2.784038 
1 1 1 9  39 9  o 12.85592 3.384803  1.651375       0.7139542 -2.107019      4.146146  1.766224       0.7247806 12.98272 6.112613  12.72912 2.909214  0.2536001      6.769606 
1 1 1 9  39 10 o 12.42260 3.112740  1.679009       0.9124553 1.689758       1.075100  1.651327       1.725365  12.21035 3.903461  12.63486 4.849701  -0.4245090     6.225481 
1 1 1 9  39 11 o 30.75707 2.222142  9.904724       1.366931  9.904724       1.366931  ?              ?         30.75707 2.222142  ?        ?         ?              ?        
1 1 1 9  40 0  o 60.99210 1.327606  37.12690       1.587641  39.61652       2.524227  35.49741       2.042147  62.62849 2.019855  59.35571 1.723468  0.000000       0.000000 
1 1 1 9  40 1  o 27.20853 1.066030  7.473467       0.5789410 6.983336       0.8229775 7.953645       0.8145795 26.31590 1.563651  28.10116 1.449370  -1.785261      2.132060 
1 1 1 9  40 2  o 28.63140 1.112270  8.274869       0.6358009 8.867596       0.9016527 7.688657       0.8966842 29.66014 1.519974  27.60266 1.624271  2.057470       2.224540 
1 1 1 9  40 3  o 16.41829 1.545908  2.718093       0.4828730 2.667030       0.5947866 2.816814       0.8270121 16.23477 1.831829  16.60182 2.490728  -0.3670425     3.091815 
1 1 1 9  40 4  o 69.29028 1.108791  48.04705       1.443664  49.69272       2.535923  47.25797       1.755984  70.05243 1.810018  68.52812 1.281214  1.524307       2.217583 
1 1 1 9  40 5  o 62.53294 1.104857  39.84737       1.303726  38.44312       2.231190  40.57539       1.606516  61.57993 1.811621  63.48594 1.265253  -1.906002      2.209714 
1 1 1 9  40 6  o 38.08284 2.371665  15.85511       1.000414  14.33960       3.308598  16.00761       1.049541  36.30242 4.556994  39.86325 1.316427  -3.560833      4.743330 
1 1 1 9  40 7  o 49.63028 1.136435  24.66605       1.042753  25.63974       1.889934  24.23991       1.250279  50.21531 1.881831  49.04525 1.274618  1.170063       2.272870 
1 1 1 9  40 8  o 28.08759 1.609372  8.232920       0.8510144 7.846066       1.454215  8.434405       1.049488  27.42554 2.651205  28.74963 1.825221  -1.324093      3.218745 
1 1 1 9  40 9  o 18.56943 2.806461  4.388974       0.9513792 5.037937       1.135851  2.863421       1.741506  21.85459 2.598656  15.28428 4.975126  6.570310       5.612922 
1 1 1 9  40 10 o 9.743240 2.886048  0.4823626      0.8965194 0.1449419      1.092962  1.176294       1.567391  8.272766 3.583274  11.21371 4.525178  -2.940948      5.772096 
1 1 1 9  40 11 o 25.80688 5.432291  8.918100       2.715580  8.918100       2.715580  ?              ?         25.80688 5.432291  ?        ?         ?              ?        
1 1 1 9  41 0  o 28.62920 1.473467  8.481971       0.7956818 8.703917       0.9958264 8.090082       1.323249  29.27056 1.713299  27.98784 2.397712  0.000000       0.000000 
1 1 1 9  41 1  o 31.72667 0.9113575 10.12373       0.5768698 10.01788       0.7868621 10.24674       0.8482233 31.55415 1.246844  31.89919 1.329538  -0.3450317     1.822715 
1 1 1 9  41 2  o 27.40002 1.099246  7.575923       0.5983758 7.532767       0.8004034 7.630606       0.9009549 27.32666 1.464510  27.47338 1.639687  -0.1467171     2.198491 
1 1 1 9  41 3  o 58.54272 0.9393702 34.51490       1.097435  34.72655       1.608460  34.33056       1.501110  58.69675 1.370144  58.38868 1.285446  0.3080711      1.878740 
1 1 1 9  41 4  o 8.287625 2.353390  0.2837953      0.6117059 0.7552873      0.9027372 -0.1164877     0.8317785 9.481346 3.542157  7.093904 3.099502  2.387442       4.706780 
1 1 1 9  41 5  o 33.00690 1.348758  11.34311       0.8166776 10.34014       1.448781  11.81025       0.9887381 31.80170 2.277836  34.21210 1.445012  -2.410406      2.697517 
1 1 1 9  41 6  o 35.46514 1.286390  12.78244       0.8485069 12.82490       1.507131  12.76274       1.026676  35.39748 2.128868  35.53281 1.444687  -0.1353264     2.572781 
1 1 1 9  41 7  o 42.47499 1.360723  18.47207       1.154008  17.18445       1.625206  19.78150       1.638910  40.95055 1.984352  43.99943 1.862421  -3.048882      2.721445 
1 1 1 9  41 8  o 30.46978 1.992254  9.786072       1.183957  9.451099       1.506424  10.32730       1.914844  29.98371 2.512072  30.95586 3.092862  -0.9721470     3.984508 
1 1 1 9  41 9  o 21.39763 2.424948  4.891312       0.9896296 4.298016       1.203515  6.130018       1.739002  19.75817 3.045613  23.03708 3.774353  -3.278910      4.849896 
1 1 1 9  41 10 o 44.86128 1.556614  20.88014       1.309090  20.34584       1.588618  22.01057       2.310728  44.35275 1.790890  45.36981 2.546548  -1.017067      3.113229 
1 1 1 9  42 0  o 71.76618 1.222721  51.83766       1.742948  51.16164       2.337604  52.68400       2.615551  71.26748 1.641959  72.26488 1.812224  0.000000       0.000000 
1 1 1 9  42 1  o 43.87643 0.8043325 19.36883       0.7053330 19.77193       0.9860723 18.94650       1.009317  44.34954 1.111705  43.40331 1.162719  0.9462357      1.608665 
1 1 1 9  42 2  f 22.39071 1.884498  4.197970       0.6613617 3.700851       0.7197040 6.896575       1.676848  19.09425 1.884609  25.68716 3.263982  -6.592905      3.768996 
1 1 1 9  42 3  o 24.17970 1.404806  5.885884       0.6757925 6.655383       1.018394  5.280426       0.9033459 25.57618 1.990903  22.78322 1.982481  2.792967       2.809613 
1 1 1 9  42 4  o 21.34128 1.846778  4.406514       0.7414349 5.622038       1.349851  3.881349       0.8872618 23.23032 2.905365  19.45224 2.280617  3.778080       3.693556 
1 1 1 9  42 5  f 26.31805 1.585900  7.149948       0.7783002 7.072337       1.368595  7.187044       0.9461983 26.07308 2.624537  26.56302 1.781044  -0.4899406     3.171799 
1 1 1 9  42 6  o 25.76427 1.638005  6.746828       0.8102535 7.339138       1.373271  6.430520       1.003546  26.50364 2.590722  25.02490 2.005094  1.478735       3.276010 
1 1 1 9  42 7  f 43.94719 1.583339  20.02856       1.352895  19.80467       1.720262  20.39154       2.190364  43.82485 1.962656  44.06953 2.485123  -0.2446823     3.166678 
1 1 1 9  42 8  o 34.59444 1.754319  12.59046       1.166432  12.14819       1.451943  13.39538       1.958762  34.02971 2.133347  35.15916 2.785565  -1.129459      3.508638 
1 1 1 9  42 9  o 16.62493 2.967262  3.821144       1.272867  0.4719233E-01  2.189211  5.748523       1.564491  10.66458 4.818985  22.58529 3.463518  -11.92070      5.934524 
1 1 1 9  43 0  o 54.42395 1.142763  30.01977       1.229804  30.87968       1.645335  28.93118       1.851225  55.35134 1.488648  53.49656 1.734230  0.000000       0.000000 
1 1 1 9  43 1  o 33.26908 0.9145471 11.19621       0.6068389 11.90568       0.8476449 10.45027       0.8691590 34.36642 1.233246  32.17174 1.350811  2.194687       1.829094 
1 1 1 9  43 2  o 33.84129 0.9916234 11.49127       0.6624082 11.06233       0.8626523 12.10758       1.034042  33.10280 1.302990  34.57978 1.495154  -1.476974      1.983247 
1 1 1 9  43 3  o 63.16276 1.338349  40.46588       1.602590  41.67342       2.759557  39.85138       1.968571  63.66117 2.167378  62.66435 1.570726  0.9968224      2.676698 
1 1 1 9  43 4  o 20.48813 1.952812  4.441267       0.7432185 4.298683       1.304909  4.509730       0.9042109 20.05515 3.253301  20.92110 2.161002  -0.8659458     3.905624 
1 1 1 9  43 5  f 45.52240 1.213167  21.40997       1.092801  19.01904       1.601967  23.49095       1.494528  43.03074 1.861422  48.01406 1.556344  -4.983322      2.426334 
1 1 1 9  43 6  o 10.95616 4.197985  1.143983       1.290957  1.143983       1.290957  ?              ?         10.95616 4.197985  ?        ?         ?              ?        
1 1 1 9  43 7  o 28.08029 2.050159  8.797003       1.104782  9.907096       1.446620  7.243497       1.711319  30.63694 2.360908  25.52365 3.352419  5.113295       4.100317 
1 1 1 9  43 8  o 29.69995 2.624259  10.80403       1.370894  7.125534       2.122487  13.43703       1.795704  23.93713 4.597484  35.46277 2.531815  -11.52564      5.248518 
1 1 1 9  44 0  o 66.20711 1.201557  44.35989       1.576807  44.45183       2.107010  44.24286       2.377251  66.33284 1.590240  66.08138 1.801692  0.000000       0.000000 
1 1 1 9  44 1  o 25.57579 1.373460  6.757170       0.6972247 7.266802       0.9553586 6.176411       1.019847  26.66313 1.791535  24.48846 2.082301  2.174677       2.746921 
1 1 1 9  44 2  o 50.29183 0.9890361 25.65973       0.9948050 25.56568       1.405967  25.75401       1.407769  50.19868 1.400402  50.38498 1.397012  -0.1863022     1.978072 
1 1 1 9  44 3  o 28.89513 1.469793  8.778438       0.8124560 8.126590       1.331195  9.165378       1.025628  27.87008 2.388215  29.92018 1.713941  -2.050097      2.939586 
1 1 1 9  44 4  o 23.95930 2.010804  6.141584       0.9567569 6.357927       1.295780  5.882258       1.418672  24.52661 2.641581  23.39199 3.032389  1.134615       4.021608 
1 1 1 9  44 5  o 20.92026 2.285152  4.840414       0.9279572 4.098586       1.235719  5.799710       1.405220  18.89999 3.392237  22.94053 3.062746  -4.040533      4.570304 
1 1 1 9  44 6  o 28.49168 1.900786  8.732221       1.048130  8.961412       1.339003  8.369603       1.684251  29.22555 2.290809  27.75781 3.033833  1.467735       3.801572 
1 1 1 9  44 7  o 27.22290 1.829415  7.596035       0.9726603 6.300406       1.226137  9.795307       1.597491  24.27460 2.525556  30.17119 2.647378  -5.896591      3.658831 
1 1 1 9  45 0  o 73.49753 1.984301  56.43977       2.870759  58.47360       3.818751  53.79669       4.353300  75.28086 2.542694  71.71420 3.047050  0.000000       0.000000 
1 1 1 9  45 1  o 68.16905 1.018669  47.31242       1.388134  48.70926       2.002351  46.01994       1.926105  69.13013 1.448248  67.20797 1.432944  1.922157       2.037339 
1 1 1 9  45 2  o 14.04963 2.478394  2.252927       0.6731747 2.121633       0.8388943 2.490370       1.128138  13.65399 3.136209  14.44528 3.838482  -0.7912931     4.956788 
1 1 1 9  45 3  o 24.32957 1.843379  6.370420       0.8809268 6.192582       1.365995  6.497042       1.152640  23.87034 2.861280  24.78880 2.324920  -0.9184532     3.686757 
1 1 1 9  45 4  o 21.83823 2.260593  5.267200       0.9506285 4.276969       1.316636  6.345567       1.373980  19.37467 3.528411  24.30178 2.826913  -4.927109      4.521186 
1 1 1 9  45 5  o 8.754775 3.685209  0.3871140      1.099374  0.3871140      1.099374  ?              ?         8.754775 3.685209  ?        ?         ?              ?        
1 1 1 9  46 0  o 45.45453 1.825500  21.52387       1.512009  21.53837       1.814667  21.49095       2.734451  45.84864 1.987021  45.06042 3.062932  0.000000       0.000000 
1 1 1 9  46 1  o 45.00919 1.497120  21.04579       1.286056  21.52361       2.175538  20.78913       1.594484  45.11679 2.411007  44.90159 1.775532  0.2151985      2.994239 
1 1 1 9  46 2  o 24.95851 1.850448  6.661989       0.9187847 6.772716       1.374933  6.572652       1.235015  25.06396 2.742849  24.85306 2.484633  0.2109013      3.700895 
1 1 1 9  46 3  o 40.07076 1.562652  16.56805       1.229427  15.24121       1.571391  18.66198       1.974033  38.17693 2.058038  41.96460 2.352021  -3.787670      3.125304 
1 1 1 10 0  0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 10 0  1  o 145.8895 2.344100  211.2387       6.352249  218.8162       11.39234  207.8198       7.652234  147.7184 3.861949  144.0607 2.657925  0.000000       0.000000 
1 1 1 10 0  2  o 28.87856 0.9590876 8.463746       0.5466026 7.487044       0.7908112 9.357213       0.7563645 27.24442 1.460171  30.51270 1.243904  0.000000       0.000000 
1 1 1 10 0  3  o 408.0346 5.221505  1661.225       42.40969  1762.903       63.49503  1579.328       56.98452  419.2278 7.578386  396.8413 7.185020  0.000000       0.000000 
1 1 1 10 0  4  o 449.2607 5.748353  2024.005       51.60108  2048.972       73.91078  2000.263       72.07379  451.9565 8.182748  446.5648 8.075699  0.000000       0.000000 
1 1 1 10 0  5  o 290.5962 3.727142  845.4730       21.63617  861.9810       31.16987  830.1229       30.05681  293.3301 5.317005  287.8622 5.224538  0.000000       0.000000 
1 1 1 10 0  6  o 942.9549 12.10160  8961.687       227.9519  9130.631       328.4437  8804.682       316.6263  951.4587 17.27272  934.4510 16.95430  0.000000       0.000000 
1 1 1 10 0  7  o 490.7153 6.280878  2413.830       61.54583  2357.943       84.97196  2475.507       89.26449  484.7620 8.770708  496.6686 8.992908  0.000000       0.000000 
1 1 1 10 0  8  o 93.99422 2.388182  88.32548       4.463949  98.07305       6.547548  79.85954       6.101937  98.84309 3.320306  89.14536 3.433543  0.000000       0.000000 
1 1 1 10 0  9  f 188.6353 3.542219  354.0143       13.27431  388.8965       20.05435  326.8139       17.70907  196.8362 5.101767  180.4345 4.915409  0.000000       0.000000 
1 1 1 10 0  10 o 134.9675 2.594143  182.5437       6.973749  179.3626       9.497377  186.2657       10.27296  133.7045 3.557203  136.2304 3.776853  0.000000       0.000000 
1 1 1 10 0  11 o 181.7967 2.436885  330.1972       8.833425  348.2836       13.03655  314.8444       12.01106  186.3809 3.500042  177.2125 3.391659  0.000000       0.000000 
1 1 1 10 0  12 o 12.25111 4.731910  1.783067       1.565241  1.062253       1.902875  3.291221       2.752462  9.653714 5.744762  14.84851 7.520744  0.000000       0.000000 
1 1 1 10 0  13 o 196.4014 3.338111  378.3452       11.78955  365.7498       13.81564  412.0909       22.61389  190.8289 3.622816  201.9739 5.607774  0.000000       0.000000 
1 1 1 10 0  14 o 21.58958 4.947748  5.491006       1.629942  5.154531       1.833268  6.760486       3.560920  21.08407 5.012828  22.09510 8.531845  0.000000       0.000000 
1 1 1 10 0  15 o 54.46661 2.338780  30.89334       2.243561  31.89010       2.653851  28.39638       4.200354  56.26260 2.367509  52.67063 4.034163  0.000000       0.000000 
1 1 1 10 0  16 o 12.54401 5.279267  1.903576       1.921378  2.012535       2.120442  1.403636       4.542066  11.73135 6.419993  13.35667 8.382502  0.000000       0.000000 
1 1 1 10 0  17 f 39.85176 3.939686  17.60076       2.215324  17.91841       2.478343  16.33800       4.941392  41.84460 2.992095  37.85891 7.289161  0.000000       0.000000 
1 1 1 10 0  18 o 13.11492 5.550434  2.015723       2.003339  1.810745       2.194520  3.040767       4.907460  11.20325 6.375396  15.02658 9.087551  0.000000       0.000000 
1 1 1 10 0  19 o 87.42392 3.462228  78.70122       6.033021  78.70122       6.033021  78.70122       6.033021  87.42392 3.462228  87.42392 3.462228  0.000000       0.000000 
1 1 1 10 0  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 10 0  21 o 33.32306 4.114154  13.62710       2.254122  19.19753       3.284730  8.668824       3.098990  41.78497 3.998160  24.86115 7.191646  0.000000       0.000000 
1 1 1 10 1  0  o 223.9045 3.536798  498.6303       14.74849  491.5621       17.81610  514.0210       26.28981  221.5098 4.024479  226.2992 5.817157  0.000000       0.000000 
1 1 1 10 1  1  o 129.1954 1.546751  167.5856       3.936054  170.5408       5.162599  163.4830       6.082740  130.5661 1.977006  127.8247 2.379329  2.741356       3.093503 
1 1 1 10 1  2  o 224.3518 2.197225  503.1839       9.741727  500.0829       12.80687  507.4417       15.00700  223.5464 2.864476  225.1571 3.332563  -1.610657      4.394451 
1 1 1 10 1  3  o 46.44956 0.9248630 15.50586       0.6696010 32.95608       1.772536  12.60108       0.7231879 57.40245 1.543955  35.49667 1.018670  21.90577       1.849726 
1 1 1 10 1  4  o 255.7222 2.506495  652.8069       12.64060  664.2260       19.66050  644.7603       16.50397  257.6076 3.815979  253.8367 3.250902  3.770859       5.012989 
1 1 1 10 1  5  o 222.1346 2.023079  493.6487       8.987595  496.3782       12.77618  490.9748       12.64558  222.7422 2.867930  221.5270 2.854185  1.215164       4.046158 
1 1 1 10 1  6  o 517.0753 5.051091  2680.866       51.73139  2678.937       78.80525  2682.327       68.57534  516.8184 7.624076  517.3323 6.627785  -0.5138550     10.10218 
1 1 1 10 1  7  o 71.23810 1.140589  50.75855       1.624792  50.67447       2.318222  50.83974       2.277915  71.17999 1.628422  71.29620 1.597501  -0.1162109     2.281177 
1 1 1 10 1  8  o 143.4227 1.390262  205.6479       3.986477  210.0458       5.732231  201.5284       5.547755  144.9066 1.977905  141.9388 1.954278  2.967850       2.780524 
1 1 1 10 1  9  f 226.2524 2.402960  511.9029       10.86048  528.2017       15.83383  497.4224       14.92454  229.6430 3.447489  222.8618 3.348385  6.781219       4.805919 
1 1 1 10 1  10 o 96.16121 1.371584  92.97294       2.602870  89.71160       3.982901  95.40405       3.438780  94.67628 2.103431  97.64613 1.760838  -2.969856      2.743169 
1 1 1 10 1  11 o 131.9114 1.467715  173.0723       3.784505  169.0576       4.836310  179.4137       6.078288  129.9650 1.860620  133.8578 2.270428  -3.892776      2.935430 
1 1 1 10 1  12 o 94.80621 1.306438  90.00660       2.428261  89.95112       3.833100  90.04379       3.138325  94.76978 2.022322  94.84264 1.654491  -0.7286835E-01 2.612877 
1 1 1 10 1  13 o 40.67489 1.613633  16.58221       1.311830  16.43784       1.819141  16.73863       1.893510  40.49215 2.246289  40.85763 2.317205  -0.3654785     3.227267 
1 1 1 10 1  14 o 111.4117 1.305695  124.3792       2.909392  124.3012       4.115133  124.4572       4.113869  111.3766 1.847396  111.4467 1.845667  -0.7008362E-01 2.611390 
1 1 1 10 1  15 o 47.37870 1.536725  22.52612       1.455239  21.45284       2.043064  23.63142       2.073307  46.23041 2.209654  48.52700 2.136240  -2.296593      3.073449 
1 1 1 10 1  16 o 37.24216 3.704979  15.59195       2.004222  16.25502       2.232259  12.83494       4.551817  40.13360 2.781035  34.35073 6.868284  5.782871       7.409958 
1 1 1 10 1  17 o 104.3029 1.614633  110.3470       3.301625  107.1663       5.169808  112.5379       4.290562  102.9234 2.511483  105.6825 2.029930  -2.759102      3.229267 
1 1 1 10 1  18 o 12.44842 3.632193  0.6496245      1.481220  -0.3216497E-01 2.223187  1.193859       1.986295  11.80225 5.111261  13.09459 5.162007  -1.292338      7.264387 
1 1 1 10 1  19 o 65.52095 2.766822  47.60256       2.964163  49.31697       3.387073  41.99448       6.125953  69.36112 2.441622  61.68078 4.965853  7.680344       5.533644 
1 1 1 10 1  20 o 12.46217 5.348455  0.000000       0.000000  ?              ?         0.6863455      2.393637  ?        ?         12.46217 5.348455  ?              ?        
1 1 1 10 1  21 o 13.78985 3.887600  2.143729       1.614962  2.374178       2.298814  1.919165       2.269276  14.16118 5.562508  13.41851 5.432517  0.7426682      7.775200 
1 1 1 10 2  0  o 495.8699 7.376948  2459.087       62.68891  2443.615       71.97449  2507.716       127.5969  493.5091 7.295682  498.2308 12.82382  0.000000       0.000000 
1 1 1 10 2  1  f 214.4604 2.245502  460.1907       9.628304  453.4565       13.41252  467.3508       13.83003  212.8439 3.150789  216.0769 3.200256  -3.233032      4.491004 
1 1 1 10 2  2  o 206.8297 2.030293  427.8825       8.303744  426.7641       10.94481  429.3995       12.74658  206.5220 2.649793  207.1374 3.076841  -0.6154633     4.060585 
1 1 1 10 2  3  o 125.6370 1.679959  157.8877       4.220825  159.3088       6.023851  156.5170       5.915908  126.1921 2.386779  125.0819 2.364813  1.110130       3.359919 
1 1 1 10 2  4  o 243.2201 2.204087  591.8719       10.72092  587.7659       15.06233  596.0881       15.26301  242.3656 3.107357  244.0745 3.126711  -1.708878      4.408173 
1 1 1 10 2  5  o 94.65952 1.088227  89.39380       2.054183  92.38893       3.043026  86.88634       2.784293  96.11220 1.583059  93.20683 1.493610  2.905365       2.176453 
1 1 1 10 2  6  f 336.9853 3.289401  1138.528       21.99643  1122.962       33.12964  1150.799       29.41576  334.8982 4.946226  339.0724 4.337683  -4.174164      6.578802 
1 1 1 10 2  7  o 158.6212 1.724489  251.6378       5.469570  248.7391       7.638397  254.6882       7.835655  157.6843 2.422053  159.5580 2.455425  -1.873688      3.448979 
1 1 1 10 2  8  o 136.3639 1.334782  186.0055       3.640305  185.2662       5.144047  186.7471       5.152298  136.0924 1.889910  136.6353 1.885420  -0.5429230     2.669563 
1 1 1 10 2  9  f 38.79816 1.614962  14.85113       1.228254  11.13585       1.641046  19.58331       1.852062  33.35658 2.459854  44.23974 2.093211  -10.88316      3.229925 
1 1 1 10 2  10 o 14.82590 3.136692  1.682272       1.122584  0.1530997      1.449443  3.974502       1.774607  10.14569 4.249213  19.50611 4.615141  -9.360420      6.273383 
1 1 1 10 2  11 o 142.4576 1.402301  203.0384       3.993889  206.9777       5.744097  199.3517       5.556974  143.7935 1.997343  141.1216 1.968860  2.671814       2.804601 
1 1 1 10 2  12 o 43.18758 1.353421  18.64448       1.167945  17.67646       1.614837  19.70630       1.691259  42.01396 1.921786  44.36121 1.906236  -2.347252      2.706843 
1 1 1 10 2  13 o 177.7958 1.719914  316.3822       6.106634  305.3328       8.361312  329.0138       8.939858  174.4839 2.396013  181.1078 2.468105  -6.623901      3.439828 
1 1 1 10 2  14 o 75.09319 1.242751  56.47396       1.866095  57.58039       2.670375  55.41796       2.608816  75.81148 1.761194  74.37489 1.753828  1.436592       2.485502 
1 1 1 10 2  15 f 91.13647 1.332878  83.25013       2.428247  79.59116       3.397688  87.07007       3.471626  89.08762 1.906936  93.18533 1.862753  -4.097702      2.665756 
1 1 1 10 2  16 o 48.56606 1.820508  23.93858       1.755579  25.97900       2.417045  21.66011       2.554152  50.79964 2.378998  46.33247 2.756331  4.467178       3.641016 
1 1 1 10 2  17 o 38.70177 2.157403  15.15379       1.664616  16.90469       2.451761  13.65646       2.267289  40.77386 3.006536  36.62968 3.094880  4.144176       4.314805 
1 1 1 10 2  18 o 47.43982 1.856148  22.89693       1.759708  24.16405       2.512082  21.67612       2.465772  48.74311 2.576858  46.13652 2.672256  2.606598       3.712297 
1 1 1 10 2  19 o 58.40098 1.795505  35.00072       2.095354  35.84214       3.039922  34.23911       2.892154  59.04757 2.574130  57.75439 2.503839  1.293175       3.591010 
1 1 1 10 2  20 o 36.51042 3.150273  14.62551       2.246030  16.63792       3.666850  13.41712       2.841447  38.14467 4.806503  34.87617 4.073622  3.268497       6.300545 
1 1 1 10 2  21 o 10.76506 3.370653  0.8641423E-01  1.443685  -0.6396820     1.933516  1.001235       2.170295  9.550432 4.390595  11.97969 5.115456  -2.429260      6.741307 
1 1 1 10 3  0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 10 3  1  o 97.42686 1.211356  95.45476       2.324621  98.07455       3.057689  91.86671       3.578401  99.02184 1.543947  95.83189 1.867020  3.189949       2.422712 
1 1 1 10 3  2  o 292.7886 2.857513  858.7493       16.57200  861.0907       21.98194  855.6664       25.22379  293.2780 3.747628  292.2993 4.314721  0.9787903      5.715027 
1 1 1 10 3  3  o 109.1399 1.030745  119.1279       2.249843  118.5292       3.167171  119.7378       3.196549  108.8632 1.454657  109.4167 1.460723  -0.5535507     2.061489 
1 1 1 10 3  4  f 106.3695 1.183784  113.0599       2.514989  111.2622       3.456532  115.0824       3.666184  105.4721 1.638599  107.2668 1.708910  -1.794624      2.367568 
1 1 1 10 3  5  o 236.9330 2.324978  561.0087       10.88703  557.1425       14.31296  566.3167       16.77063  235.9765 3.032708  237.8895 3.524878  -1.912949      4.649956 
1 1 1 10 3  6  o 160.2719 1.820763  254.3862       5.457271  264.1654       9.693828  249.8488       6.603014  162.4951 2.982805  158.0486 2.088918  4.446503       3.641526 
1 1 1 10 3  7  o 367.0243 3.327791  1348.773       24.42281  1332.604       34.13312  1365.736       34.95986  364.7741 4.678665  369.2744 4.733588  -4.500244      6.655581 
1 1 1 10 3  8  o 209.8712 2.091803  441.4728       8.708638  446.2902       11.63258  435.3300       13.13570  211.1864 2.754103  208.5560 3.149203  2.630402       4.183607 
1 1 1 10 3  9  o 147.2250 1.855080  214.9405       5.277717  209.3688       6.615293  224.6965       8.753668  144.6420 2.286781  149.8079 2.921631  -5.165863      3.710161 
1 1 1 10 3  10 o 201.8641 2.301143  406.1220       8.705749  414.6783       15.33549  402.0534       10.57492  203.3526 3.770665  200.3756 2.638774  2.976974       4.602287 
1 1 1 10 3  11 o 120.6373 1.250146  145.6090       3.015685  143.5129       4.213778  147.8099       4.317768  119.7481 1.759435  121.5266 1.776470  -1.778526      2.500291 
1 1 1 10 3  12 o 104.5253 1.198910  109.3709       2.506206  107.8542       3.532113  110.9087       3.556635  103.7951 1.701483  105.2555 1.689526  -1.460335      2.397820 
1 1 1 10 3  13 o 56.37178 1.569917  31.82444       1.643498  31.76800       1.984267  31.94776       2.933053  56.31848 1.761648  56.42508 2.599069  -0.1065979     3.139835 
1 1 1 10 3  14 o 79.14055 1.243319  62.74021       1.967768  61.59352       2.768040  63.91176       2.797890  78.40901 1.765129  79.87209 1.751482  -1.463081      2.486638 
1 1 1 10 3  15 o 36.94764 2.927287  15.58631       1.709114  10.93921       3.499562  17.04189       1.958574  32.70562 5.350093  41.18967 2.377507  -8.484047      5.854574 
1 1 1 10 3  16 o 21.49314 3.619361  4.948185       1.535503  5.176729       2.166311  4.717426       2.176785  22.00709 5.029539  20.97919 5.206039  1.027895       7.238722 
1 1 1 10 3  17 o 132.4923 1.647379  176.3412       4.292764  182.7352       6.763101  172.0271       5.555312  134.3807 2.516397  130.6040 2.126777  3.776688       3.294759 
1 1 1 10 3  18 o 66.93491 1.937355  46.66277       2.420454  48.61193       2.973678  42.83611       4.166576  69.30224 2.145442  64.56758 3.226523  4.734657       3.874709 
1 1 1 10 3  19 o 15.92424 3.945011  2.427991       1.649407  0.8552539      2.245950  4.269280       2.430150  12.77339 5.315661  19.07508 5.830625  -6.301692      7.890021 
1 1 1 10 3  20 o 17.38929 4.482790  3.642751       1.965466  3.421062       2.443272  4.049299       3.308679  16.80330 5.879856  17.97528 6.768230  -1.171976      8.965581 
1 1 1 10 3  21 o 13.76411 4.099524  1.559960       1.871603  3.351552       3.104265  0.5367747      2.345936  15.86222 6.381849  11.66601 5.147463  4.196206       8.199047 
1 1 1 10 4  0  o 39.79618 1.428785  15.60135       1.109906  17.79962       1.788457  14.22440       1.415458  42.02267 2.139737  37.56969 1.894000  0.000000       0.000000 
1 1 1 10 4  1  o 102.6392 1.373651  100.2086       2.703660  88.60406       3.306643  123.6149       4.696114  94.11735 1.756660  111.1611 2.112301  -17.04374      2.747302 
1 1 1 10 4  2  o 89.84722 1.046583  78.75665       1.639760  76.78439       1.888751  84.79263       3.304204  87.62283 1.077773  92.07162 1.794366  -4.448792      2.093167 
1 1 1 10 4  3  o 124.7121 1.424077  154.3100       3.315437  152.1089       4.008450  159.0770       5.898962  123.3215 1.625203  126.1026 2.338953  -2.781105      2.848155 
1 1 1 10 4  4  o 156.4169 1.552139  244.6090       4.804245  245.5953       7.355362  243.8752       6.344601  156.6885 2.347129  156.1454 2.031633  0.5430908      3.104279 
1 1 1 10 4  5  o 352.4707 3.892872  1247.579       25.98597  1254.207       32.01498  1234.780       44.48888  353.9440 4.522605  350.9974 6.337495  2.946594       7.785743 
1 1 1 10 4  6  o 139.8934 1.616906  196.8309       4.294186  192.3002       7.291594  199.2366       5.313342  138.6482 2.629531  141.1386 1.882313  -2.490433      3.233812 
1 1 1 10 4  7  o 132.3773 1.287886  175.2807       3.409700  175.0712       4.831483  175.4885       4.812661  132.2984 1.825979  132.4561 1.816700  -0.1577148     2.575771 
1 1 1 10 4  8  f 162.6847 1.674383  265.7469       5.416323  254.9341       8.010335  274.8547       7.351657  159.6199 2.509192  165.7495 2.217701  -6.129669      3.348767 
1 1 1 10 4  9  o 127.3924 1.360477  162.5700       3.444978  164.1638       4.634696  160.6022       5.149783  128.0950 1.809085  126.6898 2.032438  1.405289       2.720954 
1 1 1 10 4  10 o 125.5939 1.276048  157.8354       3.205073  158.4505       4.562058  157.2360       4.503818  125.8351 1.812713  125.3527 1.796458  0.4824371      2.552095 
1 1 1 10 4  11 o 152.8235 1.624540  234.0949       4.905738  232.5316       7.531699  235.2469       6.465286  152.3626 2.471637  153.2844 2.108919  -0.9217834     3.249081 
1 1 1 10 4  12 o 41.10809 1.407062  16.97904       1.153109  18.00005       1.602451  15.88260       1.660586  42.39695 1.889819  39.81923 2.085156  2.577724       2.814123 
1 1 1 10 4  13 o 78.66619 1.174655  61.96665       1.847985  61.60780       2.595387  62.33566       2.631885  78.43565 1.654469  78.89673 1.667930  -0.4610748     2.349310 
1 1 1 10 4  14 o 66.95216 1.346757  44.97697       1.796899  44.22903       2.643798  45.61913       2.449687  66.42767 1.989982  67.47665 1.815210  -1.048981      2.693514 
1 1 1 10 4  15 o 81.57723 1.573819  65.28546       2.379689  70.85889       4.339777  62.88910       2.845656  83.95390 2.584620  79.20057 1.796487  4.753326       3.147638 
1 1 1 10 4  16 o 16.88975 3.809260  2.913901       1.448114  2.894252       2.076677  2.932499       2.020368  16.87395 5.428230  16.90554 5.345668  -0.3159523E-01 7.618520 
1 1 1 10 4  17 o 24.59255 3.040692  6.492374       1.431905  7.595373       1.958762  5.226397       2.098491  27.22532 3.597316  21.95978 4.903320  5.265543       6.081384 
1 1 1 10 4  18 o 78.86430 1.473989  62.95557       2.323858  62.42382       3.328344  63.46135       3.246065  78.52358 2.119327  79.20503 2.049153  -0.6814499     2.947978 
1 1 1 10 4  19 o 53.47926 2.078631  29.25386       2.192765  27.36375       2.839182  32.04784       3.451924  51.48182 2.757461  55.47668 3.111148  -3.994862      4.157263 
1 1 1 10 4  20 o 23.74567 4.028547  7.000532       1.887113  6.904841       2.572665  7.111990       2.776543  23.71099 5.522738  23.78034 5.866526  -0.6934738E-01 8.057094 
1 1 1 10 4  21 o 11.03057 3.577985  -0.4699902     1.828543  -1.459812      2.734285  0.3308184      2.459403  10.47234 4.940385  11.58880 5.176919  -1.116464      7.155969 
1 1 1 10 5  0  o 47.81869 1.129774  22.97286       1.049559  23.06810       1.341588  22.82262       1.685037  47.96604 1.401115  47.67134 1.772692  0.000000       0.000000 
1 1 1 10 5  1  o 27.65152 1.368785  7.647197       0.7569794 7.647197       0.7569794 ?              ?         27.65152 1.368785  ?        ?         ?              ?        
1 1 1 10 5  2  o 182.5695 1.717217  333.7553       6.073687  334.6616       7.692977  332.2556       9.896240  182.9085 2.102958  182.2304 2.715309  0.6780548      3.434434 
1 1 1 10 5  3  o 205.1027 2.017826  421.5312       8.208914  426.0184       10.96023  415.7979       12.38893  206.3550 2.655673  203.8503 3.038732  2.504700       4.035653 
1 1 1 10 5  4  o 94.56432 1.134910  89.56350       2.040918  89.84521       2.524088  89.03151       3.468640  94.78168 1.331527  94.34695 1.838236  0.4347229      2.269819 
1 1 1 10 5  5  o 95.14641 1.714346  83.58859       2.969087  74.97056       3.460803  107.6176       5.778840  86.57604 1.998707  103.7168 2.785875  -17.14073      3.428692 
1 1 1 10 5  6  o 176.3568 1.999221  311.1138       6.642311  311.2332       11.52589  311.0544       8.127718  176.3701 3.267530  176.3435 2.304513  0.2656555E-01  3.998441 
1 1 1 10 5  7  o 99.74699 1.164194  99.73453       2.303360  101.3038       3.079826  97.74270       3.469821  100.6407 1.530109  98.85324 1.755037  1.787506       2.328387 
1 1 1 10 5  8  o 309.9288 2.815803  962.1118       17.45396  961.4978       24.68226  962.7259       24.68501  309.8298 3.983197  310.0279 3.981095  -0.1980896     5.631605 
1 1 1 10 5  9  o 189.4256 1.903373  359.5383       7.155745  361.7357       9.562659  356.7422       10.78713  190.0977 2.515196  188.7534 2.857465  1.344269       3.806746 
1 1 1 10 5  10 o 137.5325 1.358700  189.3007       3.737260  189.4464       5.299564  189.1565       5.271118  137.5849 1.925925  137.4801 1.917048  0.1048126      2.717400 
1 1 1 10 5  11 f 96.36998 1.124990  92.94331       2.168117  91.44715       3.063927  94.44386       3.068438  95.59264 1.602596  97.14733 1.579270  -1.554695      2.249979 
1 1 1 10 5  12 o 82.56958 1.146710  68.24877       1.893533  67.19139       2.673455  69.31316       2.682288  81.92731 1.631602  83.21186 1.611722  -1.284554      2.293420 
1 1 1 10 5  13 o 138.5256 1.428353  192.2857       3.957107  192.9905       5.625716  191.5955       5.567133  138.7758 2.026907  138.2753 2.013061  0.5005188      2.856706 
1 1 1 10 5  14 o 52.03473 1.435840  27.06113       1.491264  28.36475       2.195466  25.94447       2.031944  53.19271 2.063690  50.87674 1.996929  2.315979       2.871679 
1 1 1 10 5  15 o 48.99657 1.477001  24.18047       1.441603  22.08367       2.062622  26.18287       2.015657  46.90305 2.198814  51.09009 1.972650  -4.187035      2.954003 
1 1 1 10 5  16 o 23.77278 3.122509  5.979223       1.427595  5.303173       2.168309  6.496509       1.896692  22.27269 4.991948  25.27287 3.752427  -3.000183      6.245018 
1 1 1 10 5  17 o 16.09735 3.863132  2.569663       1.716748  4.126621       1.976256  -2.218384      3.465645  19.47953 5.036732  12.71517 5.858880  6.764360       7.726263 
1 1 1 10 5  18 o 19.61615 3.696678  4.969112       1.874669  -2.833297      4.044338  7.104298       2.115684  13.20107 6.176383  26.03123 4.063742  -12.83017      7.393356 
1 1 1 10 5  19 o 26.75075 3.231918  7.908258       1.673729  6.646893       2.344432  9.219411       2.390254  24.16170 5.018824  29.33981 4.073398  -5.178116      6.463835 
1 1 1 10 5  20 o 12.44475 4.042358  -0.7738314     1.957140  -1.438660      2.259715  1.222034       3.915296  9.849971 4.610610  15.03954 6.641154  -5.189568      8.084717 
1 1 1 10 5  21 o 17.70072 4.538510  4.571536       2.096099  3.517238       2.867934  5.780541       3.071154  15.94891 6.224316  19.45253 6.606828  -3.503618      9.077020 
1 1 1 10 6  0  o 142.4117 2.268569  202.7489       6.081676  201.8614       7.438001  204.5390       10.56366  141.9870 2.621248  142.8364 3.703333  0.000000       0.000000 
1 1 1 10 6  1  o 163.8650 1.921734  270.1526       6.262768  290.0658       8.637435  248.0786       9.093973  170.2731 2.536348  157.4570 2.887764  12.81606       3.843467 
1 1 1 10 6  2  o 226.7321 2.119372  515.8481       9.342852  520.7164       11.92146  508.0981       15.04147  228.1392 2.612761  225.3250 3.337728  2.814163       4.238743 
1 1 1 10 6  3  o 356.8962 3.485384  1274.571       24.59933  1283.130       37.77924  1268.271       32.41177  357.8958 5.277967  355.8967 4.553535  1.999054       6.970769 
1 1 1 10 6  4  o 256.8259 2.330252  659.9016       11.96794  667.1638       17.08722  652.9084       16.76776  258.2119 3.308759  255.4398 3.282135  2.772186       4.660504 
1 1 1 10 6  5  o 301.4026 3.156233  908.8801       19.01812  926.6854       27.37627  892.2724       26.43955  304.2515 4.498955  298.5537 4.427938  5.697723       6.312467 
1 1 1 10 6  6  o 430.7674 4.199916  1860.205       35.84876  1850.484       54.45783  1867.639       47.62253  429.7184 6.336455  431.8163 5.514212  -2.097870      8.399833 
1 1 1 10 6  7  o 94.87930 1.058694  89.96582       2.007980  86.21497       2.799399  93.94077       2.881819  92.84385 1.507585  96.91476 1.486780  -4.070908      2.117387 
1 1 1 10 6  8  f 142.1239 1.374545  201.7738       3.903507  195.2496       5.380753  209.0220       5.671504  139.7029 1.925784  144.5450 1.961847  -4.842072      2.749089 
1 1 1 10 6  9  o 180.4816 1.692706  325.7757       6.106036  333.2997       8.830392  318.8819       8.452479  182.4749 2.419618  178.4883 2.367796  3.986633       3.385412 
1 1 1 10 6  10 o 86.47340 1.064699  74.72913       1.839287  76.54136       2.677273  73.10930       2.531162  87.46437 1.530493  85.48244 1.480516  1.981934       2.129398 
1 1 1 10 6  11 o 109.9240 1.201414  120.9416       2.641151  119.4402       3.732839  122.4467       3.737468  109.2403 1.708544  110.6077 1.689515  -1.367401      2.402828 
1 1 1 10 6  12 o 113.8420 1.243394  129.6721       2.829557  132.3750       4.081373  127.1707       3.926326  114.9821 1.774786  112.7018 1.741909  2.280296       2.486787 
1 1 1 10 6  13 o 115.4755 1.276760  133.5438       2.948314  134.7664       4.210000  132.3670       4.130235  115.9931 1.814763  114.9578 1.796413  1.035294       2.553520 
1 1 1 10 6  14 o 130.6509 1.396801  171.0932       3.649645  168.9003       5.160751  173.2871       5.162005  129.8115 1.987787  131.4903 1.962885  -1.678757      2.793602 
1 1 1 10 6  15 o 21.39282 3.095078  4.793845       1.300952  3.562488       1.840327  6.023856       1.839321  18.37889 4.911188  24.40674 3.768059  -6.027843      6.190156 
1 1 1 10 6  16 o 18.51308 3.473410  3.656015       1.330729  4.587120       1.878392  2.717853       1.885498  20.73907 4.644875  16.28709 5.165601  4.451981       6.946819 
1 1 1 10 6  17 o 29.08829 3.447614  9.637055       1.716414  10.55220       2.052765  7.510404       3.129260  32.16957 3.190538  26.00700 6.112662  6.162573       6.895228 
1 1 1 10 6  18 o 73.43352 1.456984  54.62093       2.137710  55.18523       3.099520  54.10900       2.952213  73.77602 2.100628  73.09101 2.019546  0.6850128      2.913967 
1 1 1 10 6  19 o 70.53018 1.730943  50.91335       2.435077  52.38892       3.597796  49.66600       3.307881  71.41962 2.518773  69.64075 2.374961  1.778862       3.461886 
1 1 1 10 6  20 o 24.45424 4.145159  8.242116       1.922718  9.061038       2.224688  5.824804       3.822206  28.67241 3.879493  20.23608 7.326590  8.436331       8.290318 
1 1 1 10 6  21 o 17.39589 4.112156  4.509595       1.871859  2.076886       3.193820  5.782454       2.310231  14.12076 6.120955  20.67103 5.493015  -6.550271      8.224312 
1 1 1 10 7  0  o 117.1612 2.178191  137.5205       5.093805  139.9880       7.339265  135.2272       7.075433  118.1740 3.110049  116.1484 3.050519  0.000000       0.000000 
1 1 1 10 7  1  o 225.4377 2.111717  507.5764       9.194371  504.8823       11.57007  512.1932       15.14614  224.6450 2.575190  226.2303 3.347506  -1.585312      4.223434 
1 1 1 10 7  2  o 264.2883 2.470756  698.4853       12.62634  696.8926       15.92767  701.1790       20.71340  263.9096 3.017637  264.6670 3.913106  -0.7573547     4.941511 
1 1 1 10 7  3  o 93.02371 1.163768  85.48354       2.119628  91.61479       3.410902  81.62624       2.705431  95.70636 1.781962  90.34107 1.497342  5.365288       2.327536 
1 1 1 10 7  4  o 381.0291 3.715911  1455.889       28.08216  1440.253       42.42313  1468.084       37.46564  379.1657 5.594273  382.8924 4.892451  -3.726746      7.431821 
1 1 1 10 7  5  o 102.8354 1.319197  99.26827       2.549907  88.23486       3.049837  124.8943       4.647960  93.92706 1.623513  111.7437 2.079741  -17.81666      2.638393 
1 1 1 10 7  6  o 305.0452 3.409576  921.1892       19.28432  904.1125       23.15678  959.8294       34.83342  300.5578 3.852300  309.5326 5.626778  -8.974731      6.819153 
1 1 1 10 7  7  o 229.5650 2.278851  526.7226       10.33041  531.7627       15.96366  523.0914       13.55008  230.4945 3.462916  228.6354 2.963251  1.859085       4.557701 
1 1 1 10 7  8  o 216.5490 1.992677  469.3221       8.629621  465.1974       12.11520  473.5702       12.29504  215.5839 2.809857  217.5142 2.826262  -1.930237      3.985355 
1 1 1 10 7  9  o 21.60131 1.971695  4.682681       0.8493199 4.515878       1.236169  4.831821       1.168892  21.23484 2.910711  21.96778 2.660469  -0.7329445     3.943391 
1 1 1 10 7  10 o 107.6744 1.405913  115.9828       3.024986  117.6055       4.382790  114.5065       4.180340  108.3915 2.021741  106.9574 1.954209  1.434105       2.811826 
1 1 1 10 7  11 o 143.0546 1.649653  204.9290       4.718444  207.6171       6.770586  202.3905       6.579299  143.9645 2.351478  142.1447 2.314296  1.819778       3.299305 
1 1 1 10 7  12 o 140.7456 1.412548  198.3263       3.974978  201.7414       5.708152  195.1111       5.538616  141.9199 2.011047  139.5713 1.984152  2.348602       2.825097 
1 1 1 10 7  13 o 172.5806 1.799002  299.2013       6.165004  295.2349       9.257622  302.3620       8.264003  171.5172 2.698745  173.6440 2.379582  -2.126831      3.598004 
1 1 1 10 7  14 o 110.8511 1.463388  122.9223       3.161443  124.4166       5.091695  121.9848       4.033028  111.3666 2.286006  110.3355 1.827620  1.031128       2.926776 
1 1 1 10 7  15 o 60.67327 1.572716  37.03712       1.901966  38.02856       2.606127  35.90730       2.782056  61.55526 2.116901  59.79128 2.326473  1.763977       3.145433 
1 1 1 10 7  16 o 42.48122 2.339739  18.50488       1.851213  18.84067       2.254075  17.80910       3.244706  43.20050 2.608853  41.76194 3.884764  1.438557       4.679477 
1 1 1 10 7  17 o 63.63702 1.460019  40.61929       1.851425  38.48023       2.492076  43.25423       2.765901  61.78899 2.016602  65.48505 2.111857  -3.696053      2.920038 
1 1 1 10 7  18 o 34.52904 2.265493  12.34842       1.556013  12.16743       2.313005  12.49804       2.103021  34.23343 3.378285  34.82465 3.019443  -0.5912247     4.530987 
1 1 1 10 7  19 o 14.85710 3.887768  2.105276       1.554556  1.355123       2.141571  2.940813       2.260167  13.35123 5.329267  16.36297 5.661968  -3.011738      7.775537 
1 1 1 10 7  20 o 17.92674 3.756861  4.091933       1.514053  5.156761       2.018726  2.722832       2.289051  20.61048 4.951757  15.24301 5.651204  5.367467       7.513721 
1 1 1 10 7  21 o 23.01330 3.894428  6.937744       2.002002  3.247768       2.642928  11.90555       3.066593  15.32807 5.976567  30.69853 4.994690  -15.37046      7.788857 
1 1 1 10 8  0  o 7.397778 2.701836  0.7866185      0.5340635 1.046068       0.7201808 0.4696104      0.7960678 8.458896 3.899648  6.336659 3.740644  0.000000       0.000000 
1 1 1 10 8  1  o 588.2620 5.481294  3483.792       62.70897  3517.092       80.06687  3430.952       100.8571  592.1801 6.760349  584.3439 8.629948  7.836182       10.96259 
1 1 1 10 8  2  o 248.1537 2.428021  615.8416       11.91055  613.5651       15.68001  618.9469       18.31294  247.6255 3.166074  248.6820 3.682000  -1.056427      4.856043 
1 1 1 10 8  3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 10 8  4  o 209.4872 2.200496  439.0516       9.218969  436.2107       12.95300  441.9680       13.12386  208.8009 3.101760  210.1736 3.122149  -1.372665      4.400991 
1 1 1 10 8  5  o 280.7060 2.547096  788.1490       14.29502  776.4808       19.91154  800.5598       20.53530  278.5644 3.573957  282.8477 3.630099  -4.283295      5.094192 
1 1 1 10 8  6  o 315.8598 3.093857  997.5740       19.30526  990.4209       25.34966  1007.451       29.78767  314.5434 4.029596  317.1762 4.695760  -2.632813      6.187714 
1 1 1 10 8  7  o 293.5907 2.668456  862.8785       15.66830  858.8011       22.06494  867.0258       22.25290  292.8917 3.766739  294.2897 3.780782  -1.397949      5.336913 
1 1 1 10 8  8  o 85.45593 1.161608  74.07378       1.943308  67.45508       2.997899  78.87044       2.552114  82.11415 1.825446  88.79771 1.437038  -6.683556      2.323216 
1 1 1 10 8  9  o 172.1456 1.626055  296.5146       5.596775  300.9439       8.031373  292.3330       7.803608  173.3938 2.315935  170.8974 2.283127  2.496353       3.252110 
1 1 1 10 8  10 o 29.66331 1.558524  8.720430       0.9196627 10.02124       1.378319  7.676584       1.234700  31.63737 2.178308  27.68926 2.229565  3.948114       3.117048 
1 1 1 10 8  11 o 209.6507 2.113096  440.8202       8.766316  440.6079       13.40605  440.9786       11.58685  209.5630 3.198571  209.7384 2.762215  -0.1753540     4.226191 
1 1 1 10 8  12 o 72.23189 1.129778  52.12629       1.629668  54.03375       2.385041  50.45581       2.231964  73.46772 1.623190  70.99606 1.571893  2.471664       2.259556 
1 1 1 10 8  13 o 54.26374 1.295717  29.58885       1.401266  27.98647       2.032636  31.04008       1.934392  52.85472 1.922852  55.67276 1.737288  -2.818043      2.591434 
1 1 1 10 8  14 o 47.77419 1.847081  22.96013       1.626539  23.02185       1.954243  22.82096       2.934362  47.91864 2.039126  47.62975 3.080389  0.2888985      3.694161 
1 1 1 10 8  15 o 16.05260 3.664919  2.577333       1.339484  2.691006       1.880361  2.460221       1.908587  16.29729 5.157511  15.80791 5.208321  0.4893761      7.329838 
1 1 1 10 8  16 o 39.78075 1.915753  16.15063       1.508519  14.73469       2.236028  17.33341       2.043662  38.12711 2.932334  41.43439 2.466143  -3.307274      3.831506 
1 1 1 10 8  17 f 14.91936 3.766553  2.083159       1.423148  2.090301       1.968931  2.075345       2.059386  14.86790 5.270754  14.97081 5.382085  -0.1029072     7.533106 
1 1 1 10 8  18 o 58.62877 1.671766  35.00900       1.958634  34.42031       2.706319  35.65647       2.838241  58.12852 2.327875  59.12901 2.400041  -1.000484      3.343531 
1 1 1 10 8  19 o 21.35967 3.888066  5.125106       1.722765  3.275655       2.282749  7.572255       2.625833  17.04050 5.696008  25.67884 5.293744  -8.638348      7.776132 
1 1 1 10 8  20 o 24.93567 3.748068  8.414653       1.890455  4.399054       2.902440  11.37342       2.491400  17.99064 6.397220  31.88070 3.907380  -13.89006      7.496135 
1 1 1 10 8  21 o 12.96626 5.722979  0.000000       0.000000  ?              ?         1.336178       2.902939  ?        ?         12.96626 5.722979  ?              ?        
1 1 1 10 9  0  o 30.14568 1.564402  9.236147       0.9324303 9.203880       1.341645  9.266293       1.296808  30.08448 2.254973  30.20687 2.168987  0.000000       0.000000 
1 1 1 10 9  1  o 363.5464 3.798154  1323.136       27.60202  1298.225       38.30373  1350.046       39.81014  359.9954 5.320031  367.0975 5.422284  -7.102173      7.596308 
1 1 1 10 9  2  o 301.3115 3.536355  902.6174       20.67491  882.6918       26.09641  936.2067       33.88246  296.9294 4.394378  305.6936 5.541900  -8.764130      7.072709 
1 1 1 10 9  3  o 93.74393 1.924957  87.89799       3.609060  87.89799       3.609060  ?              ?         93.74393 1.924957  ?        ?         ?              ?        
1 1 1 10 9  4  o 465.4427 4.856713  2171.376       45.20436  2149.803       63.30457  2193.821       64.57150  463.0899 6.835019  467.7955 6.901680  -4.705597      9.713427 
1 1 1 10 9  5  o 324.7738 3.172452  1055.715       20.39388  1056.976       31.16835  1054.771       26.96808  324.9193 4.796322  324.6283 4.153687  0.2910767      6.344905 
1 1 1 10 9  6  o 262.3477 2.386816  688.8502       12.52350  689.2576       17.72407  688.4441       17.69776  262.4250 3.376978  262.2703 3.373955  0.1546936      4.773631 
1 1 1 10 9  7  o 115.3905 1.168603  133.1643       2.696673  134.4376       3.845179  131.9319       3.782927  115.9332 1.658360  114.8479 1.646930  1.085297       2.337207 
1 1 1 10 9  8  o 64.44775 1.004744  41.73769       1.283749  39.96519       1.924645  43.15829       1.723032  63.20816 1.522465  65.68736 1.311540  -2.479198      2.009487 
1 1 1 10 9  9  o 70.61980 1.178246  49.73660       1.621987  50.60927       2.614337  49.19048       2.068149  71.11786 1.838031  70.12174 1.474684  0.9961166      2.356492 
1 1 1 10 9  10 o 82.07526 1.064265  67.42221       1.745657  66.83378       2.512403  67.97144       2.427262  81.72793 1.537053  82.42258 1.472450  -0.6946564     2.128530 
1 1 1 10 9  11 o 176.0151 1.674164  310.0247       5.888248  302.1302       8.121253  318.7743       8.549741  173.6595 2.338269  178.3706 2.396623  -4.711029      3.348328 
1 1 1 10 9  12 f 63.67102 1.199391  40.62257       1.523822  41.09327       2.092179  40.09074       2.223864  64.06707 1.632804  63.27496 1.757302  0.7921066      2.398783 
1 1 1 10 9  13 o 77.36836 1.237800  59.89627       1.899679  60.37449       2.881726  59.52874       2.526324  77.63385 1.855973  77.10288 1.638281  0.5309677      2.475601 
1 1 1 10 9  14 o 68.77016 1.495639  47.64780       1.996678  48.36771       2.545500  46.49649       3.219090  69.47283 1.832011  68.06748 2.364631  1.405350       2.991278 
1 1 1 10 9  15 o 16.92823 4.119003  2.710964       1.633960  2.686354       2.018236  2.757779       2.783647  16.39384 5.355844  17.46264 6.259368  -1.068800      8.238007 
1 1 1 10 9  16 f 86.55487 1.476340  75.20412       2.485859  76.81038       4.030491  74.21798       3.158056  87.22180 2.310484  85.88794 1.838475  1.333862       2.952681 
1 1 1 10 9  17 o 28.19759 3.800511  8.324392       1.797110  9.113545       3.718279  8.083862       2.052795  28.36384 6.660943  28.03133 3.661610  0.3325176      7.601022 
1 1 1 10 9  18 o 29.50023 2.731734  8.961336       1.594698  7.653517       2.089090  10.78750       2.468611  26.97159 3.872760  32.02888 3.853727  -5.057293      5.463468 
1 1 1 10 9  19 o 30.56252 2.894950  9.766495       1.739987  7.683079       2.284368  12.64568       2.685422  26.67967 4.281102  34.44537 3.898089  -7.765699      5.789899 
1 1 1 10 9  20 f 14.41453 4.223540  1.850619       1.911352  3.345778       3.251360  1.061062       2.362725  16.28950 6.540606  12.53955 5.345432  3.749941       8.447080 
1 1 1 10 9  21 o 21.37291 4.412895  6.552368       2.119300  3.946094       2.768168  10.24354       3.294311  16.28934 6.174582  26.45648 6.306277  -10.16714      8.825790 
1 1 1 10 10 0  o 487.4860 6.234953  2381.927       60.69852  2327.110       83.88897  2442.159       87.93523  481.6181 8.715448  493.3539 8.918492  0.000000       0.000000 
1 1 1 10 10 1  o 110.8907 1.076719  123.1744       2.326051  123.8315       2.974664  122.1403       3.731615  111.2737 1.336643  110.5077 1.688396  0.7659378      2.153438 
1 1 1 10 10 2  f 243.5874 2.696157  597.0540       12.49470  604.4254       15.49766  583.3635       21.12018  245.7797 3.152754  241.3951 4.374608  4.384628       5.392314 
1 1 1 10 10 3  o 334.9483 3.914494  1123.055       25.66293  1120.215       33.03538  1127.377       40.75367  334.4721 4.938435  335.4245 6.074941  -0.9523621     7.828988 
1 1 1 10 10 4  o 155.9703 1.892276  241.8842       5.728067  237.4169       7.238490  249.3684       9.369027  154.0618 2.349216  157.8788 2.967157  -3.817001      3.784552 
1 1 1 10 10 5  o 103.3426 1.223217  106.5933       2.524749  102.7692       3.461712  110.9391       3.690309  101.3668 1.707519  105.3185 1.751976  -3.951736      2.446434 
1 1 1 10 10 6  o 342.3951 3.356482  1175.220       22.76251  1168.283       34.63270  1180.497       30.20230  341.4628 5.071226  343.3273 4.398471  -1.864532      6.712963 
1 1 1 10 10 7  o 274.5906 2.499515  754.9968       13.72679  752.9506       19.37434  757.0593       19.45112  274.2172 3.532664  274.9639 3.537031  -0.7467041     4.999031 
1 1 1 10 10 8  o 159.5452 1.733101  254.6807       5.528488  258.7600       7.937374  250.8370       7.704741  160.7845 2.468328  158.3059 2.433498  2.478592       3.466202 
1 1 1 10 10 9  o 153.5135 1.576542  236.0726       4.808595  237.4642       6.451637  234.3335       7.212574  154.0318 2.094256  152.9953 2.357123  1.036499       3.153084 
1 1 1 10 10 10 o 131.6265 1.426654  173.6141       3.721565  174.7906       4.949966  172.0844       5.644299  132.1494 1.872868  131.1036 2.152611  1.045792       2.853308 
1 1 1 10 10 11 o 64.80746 1.055864  41.91420       1.364023  43.43926       2.027015  40.65213       1.843989  65.88013 1.538412  63.73478 1.446611  2.145344       2.111728 
1 1 1 10 10 12 o 55.78737 1.250549  31.09634       1.391312  30.27477       1.887180  32.07458       2.059290  54.98441 1.716105  56.59034 1.819471  -1.605934      2.501098 
1 1 1 10 10 13 o 82.05373 1.755760  69.01346       2.551705  64.39494       4.840002  70.79134       3.002946  80.04411 3.023335  84.06335 1.786121  -4.019249      3.511521 
1 1 1 10 10 14 o 129.3892 1.515422  167.9344       3.892411  168.1059       5.199146  167.7156       5.871345  129.4877 2.007582  129.2906 2.270600  0.1971283      3.030843 
1 1 1 10 10 15 o 50.35626 1.584607  25.50762       1.594226  23.96359       2.235124  27.10659       2.274545  48.79854 2.290155  51.91398 2.190687  -3.115440      3.169214 
1 1 1 10 10 16 o 29.69428 2.320952  8.928065       1.362697  7.210914       1.846253  10.98300       2.019693  26.54571 3.477498  32.84286 3.074783  -6.297152      4.641905 
1 1 1 10 10 17 o 12.23211 3.494231  0.8126556      1.326123  1.120123       1.779768  0.4288919      1.988364  12.56824 4.903641  11.89598 4.979248  0.6722517      6.988462 
1 1 1 10 10 18 o 18.56285 3.647940  4.101870       1.496445  5.348927       1.900470  2.067103       2.427590  22.02128 4.470756  15.10442 5.765605  6.916862       7.295880 
1 1 1 10 10 19 o 33.80297 2.693951  12.21524       1.794999  12.40515       2.363578  11.95645       2.759093  34.30554 3.444892  33.30041 4.142730  1.005127       5.387903 
1 1 1 10 10 20 o 13.45787 4.163413  0.7364679      2.048641  2.718400       3.460772  -0.3326856     2.541842  15.63558 6.557981  11.28017 5.131172  4.355405       8.326826 
1 1 1 10 11 0  o 65.15973 1.387882  42.56526       1.801651  42.37320       2.470550  42.78342       2.633043  65.00780 1.903797  65.31165 2.020006  0.000000       0.000000 
1 1 1 10 11 1  o 337.4761 3.160802  1136.323       20.55582  1125.871       25.76343  1154.634       34.09874  335.3983 3.840722  339.5539 5.021108  -4.155609      6.321604 
1 1 1 10 11 2  o 492.1666 7.273839  2441.256       62.17749  2446.205       71.95938  2426.673       123.5194  493.8668 7.285302  490.4664 12.59203  3.400452       14.54768 
1 1 1 10 11 3  o 364.7531 4.248558  1339.707       30.66694  1384.457       40.92007  1282.369       46.31925  371.7918 5.503088  357.7144 6.474334  14.07745       8.497116 
1 1 1 10 11 4  o 282.5206 2.963787  796.7590       16.71110  830.3533       24.61783  768.0496       22.75775  288.0238 4.273575  277.0174 4.107639  11.00644       5.927575 
1 1 1 10 11 5  o 484.5156 4.733633  2354.364       45.39300  2351.965       60.01242  2357.573       69.39583  484.3336 6.195360  484.6975 7.158675  -0.3638611     9.467265 
1 1 1 10 11 6  o 255.6223 2.329094  653.9702       11.90736  653.3148       16.82615  654.6278       16.85298  255.4941 3.292864  255.7506 3.294808  -0.2564850     4.658187 
1 1 1 10 11 7  f 304.3214 2.995337  924.0609       17.93896  906.1794       23.26773  950.2667       28.16784  300.7611 3.868142  307.8817 4.574458  -7.120605      5.990675 
1 1 1 10 11 8  o 39.57752 1.022201  15.60127       0.8071952 14.27664       1.103287  17.12703       1.184084  37.77751 1.460243  41.37754 1.430829  -3.600025      2.044403 
1 1 1 10 11 9  o 41.37544 1.227155  17.08725       1.012450  16.60141       1.371750  17.66860       1.500543  40.73188 1.683878  42.01901 1.785553  -1.287128      2.454311 
1 1 1 10 11 10 o 129.2798 1.413575  167.5037       3.601403  166.2517       5.581225  168.3969       4.714163  128.8527 2.165739  129.7069 1.817237  -0.8542328     2.827150 
1 1 1 10 11 11 o 90.36970 1.114408  81.74030       2.012897  81.89152       2.900026  81.59974       2.796148  90.44883 1.603131  90.29057 1.548417  0.1582642      2.228816 
1 1 1 10 11 12 o 35.34042 1.890011  12.31195       1.319811  11.18160       1.712491  13.96553       2.071261  33.38324 2.564896  37.29760 2.776667  -3.914360      3.780023 
1 1 1 10 11 13 o 80.38805 1.253382  64.86880       2.010785  67.26184       2.787805  62.27380       2.903053  81.94234 1.701077  78.83376 1.841250  3.108582       2.506764 
1 1 1 10 11 14 o 184.1661 1.792460  340.6743       6.601861  337.6036       9.278379  343.8231       9.395606  183.3271 2.530554  185.0052 2.539282  -1.678101      3.584921 
1 1 1 10 11 15 o 39.02031 1.961047  15.25682       1.492178  14.87391       1.898381  15.87587       2.413777  38.42229 2.470416  39.61833 3.046288  -1.196037      3.922095 
1 1 1 10 11 16 o 25.21186 2.649691  6.471047       1.330943  5.917098       1.791588  7.153254       1.988204  24.01996 3.729373  26.40377 3.765000  -2.383806      5.299382 
1 1 1 10 11 17 o 36.98547 1.998643  13.98431       1.470005  15.60657       2.072965  12.34333       2.084887  39.19315 2.644551  34.77779 2.997440  4.415352       3.997286 
1 1 1 10 11 18 o 27.94550 3.291937  9.190093       1.639307  10.68330       2.057903  6.597275       2.711756  32.06955 3.208499  23.82145 5.749169  8.248108       6.583875 
1 1 1 10 11 19 o 37.30239 2.360234  14.59996       1.754755  13.69553       2.364306  15.70913       2.618279  36.05812 3.278466  38.54666 3.396246  -2.488541      4.720469 
1 1 1 10 11 20 o 11.89305 3.987166  -1.681042      2.550120  -1.773927      3.509713  -1.577164      3.711574  11.68456 5.548625  12.10155 5.727367  -0.4169989     7.974332 
1 1 1 10 12 0  o 36.31884 1.194691  13.24212       0.8624396 13.90515       1.263375  12.66349       1.180215  37.17097 1.707132  35.46671 1.671781  0.000000       0.000000 
1 1 1 10 12 1  f 49.55880 0.8198978 24.50780       0.7797595 24.36967       0.9727141 24.75615       1.304345  49.36436 0.9852392 49.75325 1.310814  -0.3888931     1.639796 
1 1 1 10 12 2  o 309.3711 3.414377  963.9692       20.10988  977.2704       24.97210  939.4289       33.91922  312.4842 3.995739  306.2581 5.537685  6.226074       6.828754 
1 1 1 10 12 3  o 111.1426 1.315998  123.4770       2.770783  123.3258       3.408716  123.7714       4.756954  111.0455 1.534828  111.2397 2.138154  -0.1941986     2.631995 
1 1 1 10 12 4  o 154.9462 1.889861  241.7800       5.806438  225.6256       8.621090  255.1920       7.855317  150.1728 2.870390  159.7195 2.459098  -9.546692      3.779722 
1 1 1 10 12 5  o 366.9667 3.836618  1349.451       28.15404  1335.063       39.40677  1364.452       40.23787  364.9733 5.398583  368.9601 5.452875  -3.986847      7.673235 
1 1 1 10 12 6  o 279.7690 2.544886  782.1012       14.21808  810.0917       20.80901  757.5912       19.47230  284.4495 3.657768  275.0884 3.539280  9.361115       5.089771 
1 1 1 10 12 7  o 125.8988 1.240995  158.5736       3.124658  157.8463       4.433407  159.2916       4.404601  125.6116 1.764728  126.1860 1.745281  -0.5743408     2.481989 
1 1 1 10 12 8  o 213.8051 2.135147  456.9074       9.001772  463.6111       13.99707  452.1790       11.75524  215.1115 3.253446  212.4988 2.765954  2.612762       4.270294 
1 1 1 10 12 9  f 156.1515 1.718516  244.0981       5.365629  248.3914       7.694388  240.0339       7.486187  157.4864 2.442874  154.8167 2.417758  2.669708       3.437032 
1 1 1 10 12 10 o 105.9418 1.239583  112.3087       2.609241  112.0353       3.493535  112.6536       3.923896  105.8018 1.650981  106.0819 1.849466  -0.2800980     2.479166 
1 1 1 10 12 11 o 34.01897 1.832845  11.82611       1.183847  12.36329       1.478925  10.86794       1.975180  35.13044 2.104905  32.90749 3.001109  2.222954       3.665690 
1 1 1 10 12 12 o 103.6569 1.438383  108.1560       2.837314  106.0908       4.797710  109.2669       3.518555  102.8582 2.332195  104.4555 1.684236  -1.597252      2.876767 
1 1 1 10 12 13 o 37.08366 1.795307  13.94670       1.317274  15.73630       1.824246  11.99694       1.904134  39.60750 2.302905  34.55983 2.754838  5.047672       3.590613 
1 1 1 10 12 14 o 117.4070 1.358816  138.2603       3.190210  135.4847       4.511285  141.0367       4.511993  116.2248 1.940758  118.5892 1.902362  -2.364372      2.717632 
1 1 1 10 12 15 o 44.52660 1.869730  19.50147       1.621752  17.98128       2.040214  22.11060       2.672852  42.25797 2.413998  46.79523 2.855903  -4.537254      3.739461 
1 1 1 10 12 16 o 42.56176 2.568340  18.64130       1.911398  18.33894       3.736346  18.74848       2.224516  42.08248 4.439313  43.04104 2.584181  -0.9585609     5.136681 
1 1 1 10 12 17 o 23.17842 3.327632  6.044130       1.463549  6.958300       1.870604  4.601338       2.350012  25.98746 3.599051  20.36939 5.598158  5.618069       6.655264 
1 1 1 10 12 18 o 18.40895 4.610249  2.361087       1.699332  1.409948       1.857577  7.240851       4.207500  12.99474 5.022052  23.82316 7.732824  -10.82843      9.220497 
1 1 1 10 12 19 o 12.80396 4.056491  -0.1200737     2.125983  -4.956914      4.549186  1.231467       2.404736  12.25692 5.941244  13.35100 5.524681  -1.094078      8.112982 
1 1 1 10 12 20 o 15.27507 4.648282  3.019652       2.557534  2.425828       3.448709  3.745315       3.812368  14.55119 6.334783  15.99895 6.804162  -1.447766      9.296563 
1 1 1 10 13 0  o 110.4164 1.817716  120.2064       3.695958  117.2783       4.412526  127.0905       6.765750  108.2317 2.040080  112.6010 3.009059  0.000000       0.000000 
1 1 1 10 13 1  o 333.3438 3.104488  1115.424       20.13282  1126.109       25.71646  1098.507       32.35869  335.4506 3.833122  331.2370 4.884522  4.213562       6.208976 
1 1 1 10 13 2  o 303.9603 3.363158  926.9364       19.34512  931.0761       23.80798  918.8922       33.18802  305.0180 3.902716  302.9026 5.478332  2.115356       6.726315 
1 1 1 10 13 3  o 96.01453 1.203127  90.94549       2.169851  88.64409       2.631759  95.83097       3.834465  94.14598 1.397701  97.88306 1.958697  -3.737083      2.406255 
1 1 1 10 13 4  o 265.7648 2.792196  706.6044       14.83300  721.2948       21.41384  693.0543       20.56590  268.4153 3.988939  263.1143 3.908170  5.300964       5.584391 
1 1 1 10 13 5  o 326.9606 3.421928  1070.939       22.37671  1070.745       31.64112  1071.134       31.64979  326.9310 4.839113  326.9903 4.839561  -0.5929565E-01 6.843856 
1 1 1 10 13 6  o 189.8607 1.758146  360.6918       6.675694  357.9402       9.381331  363.5144       9.501529  189.1275 2.480160  190.5938 2.492612  -1.466309      3.516292 
1 1 1 10 13 7  o 92.77109 1.239679  85.59576       2.150936  87.53844       3.806174  84.68427       2.607162  93.53229 2.034685  92.00989 1.416784  1.522400       2.479358 
1 1 1 10 13 8  o 57.87713 1.094175  33.58574       1.259658  32.76995       1.869454  34.26413       1.704766  57.23051 1.633267  58.52375 1.456474  -1.293240      2.188350 
1 1 1 10 13 9  o 73.53555 1.049529  53.97657       1.528048  54.99105       2.342381  53.22503       2.016110  74.13293 1.579852  72.93816 1.382068  1.194778       2.099058 
1 1 1 10 13 10 o 124.0445 1.265303  154.0319       3.139055  153.5361       4.442777  154.5260       4.435820  123.8449 1.793686  124.2441 1.785122  -0.3992233     2.530607 
1 1 1 10 13 11 o 145.0195 1.781910  212.2200       4.889039  215.1532       6.030721  206.5963       8.350520  146.5536 2.057513  143.4853 2.909888  3.068359       3.563819 
1 1 1 10 13 12 o 53.87763 2.885517  29.33361       1.748134  29.17858       5.917423  29.34844       1.829804  53.61891 5.518038  54.13635 1.689996  -0.5174446     5.771034 
1 1 1 10 13 13 o 76.59811 1.352287  58.51093       2.021499  57.50916       2.579309  60.10606       3.254744  75.76963 1.702073  77.42658 2.101826  -1.656952      2.704575 
1 1 1 10 13 14 o 76.67702 1.258499  58.91214       1.929019  59.82186       2.779674  58.06700       2.679191  77.24564 1.799243  76.10840 1.760115  1.137238       2.516999 
1 1 1 10 13 15 o 73.80682 1.321411  54.69743       1.950387  55.79644       2.774726  53.62413       2.742091  74.54079 1.861214  73.07286 1.876272  1.467926       2.642823 
1 1 1 10 13 16 o 43.79560 1.778196  19.50260       1.549960  21.07797       2.154212  17.81171       2.231797  45.66935 2.358487  41.92186 2.661853  3.747498       3.556392 
1 1 1 10 13 17 o 31.34392 2.453099  10.43117       1.483121  12.94901       2.044376  7.633775       2.154883  35.60730 2.870727  27.08054 3.978657  8.526758       4.906199 
1 1 1 10 13 18 o 23.09481 4.715111  4.483041       1.766560  3.428097       1.906606  10.88297       4.696063  17.35087 5.136923  28.83876 7.908293  -11.48789      9.430222 
1 1 1 10 13 19 o 29.77703 4.472651  10.85185       2.265655  11.65118       4.668594  10.60560       2.591247  28.56258 7.908299  30.99149 4.180578  -2.428915      8.945302 
1 1 1 10 13 20 o 22.16040 4.842264  7.376257       2.461303  4.568931       3.168887  11.64522       3.907700  17.15364 6.575846  27.16715 7.109734  -10.01351      9.684527 
1 1 1 10 14 0  o 103.8750 2.007802  107.0910       4.137688  117.5673       6.301902  99.15256       5.485770  108.2992 2.914155  99.45073 2.762747  0.000000       0.000000 
1 1 1 10 14 1  o 206.8337 2.028650  428.1474       8.312536  426.7910       12.64536  429.1796       11.03076  206.5390 3.061252  207.1284 2.662784  -0.5894012     4.057300 
1 1 1 10 14 2  o 344.2498 3.815652  1183.625       24.67506  1177.212       30.07174  1196.842       43.16920  342.9214 4.384641  345.5782 6.245937  -2.656830      7.631304 
1 1 1 10 14 3  o 231.0049 2.571776  535.8422       11.27435  539.6375       13.92634  528.6237       19.20596  232.2293 2.998402  229.7804 4.179200  2.448883       5.143552 
1 1 1 10 14 4  f 396.7395 4.644364  1578.637       36.08266  1576.252       46.50779  1582.244       57.18980  396.4962 5.864848  396.9828 7.203058  -0.4866638     9.288729 
1 1 1 10 14 5  o 285.2717 3.348813  817.3725       18.79725  804.5551       29.21839  826.4235       24.55285  283.3054 5.156694  287.2380 4.273955  -3.932617      6.697626 
1 1 1 10 14 6  o 125.3968 1.222677  157.0419       3.062150  162.0103       4.473886  152.6630       4.200134  127.2589 1.757789  123.5348 1.699981  3.724136       2.445354 
1 1 1 10 14 7  o 309.4991 2.811808  960.5267       17.40489  962.5593       24.67495  958.5140       24.55396  309.8238 3.982094  309.1745 3.970891  0.6492920      5.623615 
1 1 1 10 14 8  o 161.2708 2.331460  265.4402       6.291271  269.5006       7.180881  252.0307       13.04962  164.0792 2.188236  158.4624 4.117577  5.616791       4.662919 
1 1 1 10 14 9  o 80.55867 1.016622  64.93671       1.637298  64.77265       2.347433  65.09213       2.284813  80.45893 1.458777  80.65841 1.416352  -0.1994781     2.033244 
1 1 1 10 14 10 o 144.7908 1.513597  209.9646       4.354487  209.7687       5.833270  210.2111       6.544217  144.7281 2.015251  144.8535 2.258908  -0.1254120     3.027194 
1 1 1 10 14 11 o 20.90323 2.614681  4.478232       1.061828  5.298710       1.529376  3.714664       1.475384  22.96215 3.330210  18.84431 4.031864  4.117846       5.229362 
1 1 1 10 14 12 f 178.6074 2.263956  319.7155       7.851415  324.4789       12.77582  316.8246       9.952664  179.5668 3.557401  177.6481 2.801230  1.918640       4.527912 
1 1 1 10 14 13 o 46.98669 1.424660  22.10088       1.333465  24.94549       1.927614  19.49034       1.846602  49.88661 1.931995  44.08677 2.094282  5.799847       2.849319 
1 1 1 10 14 14 o 92.95776 1.258482  86.65609       2.334813  86.57129       3.413188  86.73067       3.200877  92.90664 1.836892  93.00889 1.720737  -0.1022491     2.516964 
1 1 1 10 14 15 o 39.90553 1.770695  16.11621       1.406883  16.69546       1.922961  15.44904       2.063758  40.69888 2.362425  39.11217 2.638255  1.586712       3.541390 
1 1 1 10 14 16 o 12.27940 3.549908  0.5984031      1.371791  0.1522490      1.792401  1.229242       2.131337  11.00055 4.671546  13.55826 5.346406  -2.557714      7.099817 
1 1 1 10 14 17 o 24.73170 3.046465  6.539516       1.449575  6.474077       1.890893  6.632791       2.257503  24.89785 3.797302  24.56556 4.764902  0.3322849      6.092930 
1 1 1 10 14 18 o 14.54099 3.691102  1.860787       1.384213  0.8813433      1.773184  3.388842       2.214795  11.83502 4.797732  17.24696 5.610587  -5.411939      7.382203 
1 1 1 10 14 19 o 25.74744 4.021036  9.858715       2.106944  3.752242       3.882828  12.40714       2.508354  17.71729 7.133598  33.77759 3.713044  -16.06031      8.042071 
1 1 1 10 14 20 o 17.82997 4.640992  4.211209       2.369133  1.401636       3.208460  7.579742       3.513152  13.66966 6.027200  21.99027 7.058900  -8.320610      9.281983 
1 1 1 10 15 0  o 140.3201 2.619664  197.3905       7.340483  197.3097       10.37630  197.4714       10.38572  140.2914 3.703842  140.3488 3.705688  0.000000       0.000000 
1 1 1 10 15 1  o 283.7319 2.766032  808.1995       15.62557  777.1833       22.95758  834.9688       21.32806  278.6302 4.119723  288.8335 3.692103  -10.20328      5.532065 
1 1 1 10 15 2  o 215.4709 2.400120  465.2444       9.772386  466.4459       12.00289  462.8820       16.83074  215.9135 2.779560  215.0282 3.913611  0.8852234      4.800240 
1 1 1 10 15 3  o 148.1948 1.702087  217.8254       4.716198  214.4828       5.708649  225.0115       8.370204  146.4308 1.949265  149.9587 2.790836  -3.527908      3.404174 
1 1 1 10 15 4  o 181.2908 2.712674  331.9860       8.687608  335.3810       10.16465  322.7841       16.73456  183.0771 2.776057  179.5045 4.661320  3.572586       5.425347 
1 1 1 10 15 5  o 125.7362 1.590381  157.9943       3.916789  159.1430       6.212266  157.2364       5.046139  126.1078 2.463077  125.3647 2.012584  0.7431335      3.180762 
1 1 1 10 15 6  o 145.0369 1.684935  209.8549       4.583176  212.4856       8.047269  208.5919       5.575849  145.6866 2.761843  144.3873 1.930866  1.299347       3.369869 
1 1 1 10 15 7  o 109.0001 1.115229  118.8516       2.430926  119.6704       3.468525  118.0610       3.407971  109.3688 1.585702  108.6314 1.568594  0.7373810      2.230457 
1 1 1 10 15 8  o 124.9325 1.421976  153.1855       3.489933  172.0959       5.596501  141.1528       4.464258  131.1101 2.134275  118.7549 1.879610  12.35521       2.843952 
1 1 1 10 15 9  o 214.2695 2.130425  461.3327       9.077073  469.8011       12.26179  451.0656       13.50140  216.4839 2.832031  212.0551 3.183465  4.428848       4.260851 
1 1 1 10 15 10 o 115.3705 1.319165  133.6757       3.005784  130.7325       4.604107  135.8619       3.968091  114.2475 2.014971  116.4936 1.703137  -2.246140      2.638330 
1 1 1 10 15 11 o 58.39553 1.628829  33.97070       1.805248  34.88858       3.104780  33.50190       2.218872  58.96378 2.632786  57.82728 1.918534  1.136497       3.257658 
1 1 1 10 15 12 o 46.90425 1.514139  22.02089       1.394401  22.25392       2.197006  21.86371       1.804413  47.10015 2.332271  46.70835 1.931574  0.3917999      3.028278 
1 1 1 10 15 13 o 64.05145 1.274726  41.10382       1.632619  42.30790       2.324853  39.93229       2.293216  64.97775 1.788961  63.12514 1.816405  1.852615       2.549452 
1 1 1 10 15 14 o 15.73981 3.490803  2.539980       1.240519  3.009425       1.670029  1.962093       1.852907  16.88971 4.747488  14.58991 5.119001  2.299798       6.981605 
1 1 1 10 15 15 o 71.22061 1.722162  51.19408       2.441363  51.96836       3.646397  50.56499       3.286759  71.67393 2.543740  70.76729 2.322231  0.9066467      3.444324 
1 1 1 10 15 16 o 59.27135 1.564871  35.67899       1.826307  36.67739       2.401713  34.31019       2.812156  60.31627 1.990933  58.22644 2.414845  2.089828       3.129743 
1 1 1 10 15 17 o 15.28782 3.613876  2.461763       1.369531  3.382824       1.795789  1.181377       2.117297  17.40358 4.933038  13.17206 5.282568  4.231517       7.227752 
1 1 1 10 15 18 o 27.24408 3.160287  7.957675       1.600387  7.538426       1.969620  8.772292       2.745508  26.69691 3.688853  27.79123 5.132447  -1.094320      6.320573 
1 1 1 10 15 19 o 14.49816 5.953334  0.000000       0.000000  ?              ?         1.975071       2.766935  ?        ?         14.49816 5.953334  ?              ?        
1 1 1 10 15 20 o 18.63844 4.791385  5.380000       2.530756  2.495034       3.626763  8.117929       3.533133  14.82422 6.474641  22.45266 7.064594  -7.628443      9.582769 
1 1 1 10 16 0  o 164.2599 2.132993  270.1031       7.000799  274.2183       10.01626  266.1725       9.788906  165.4831 3.028633  163.0367 3.004334  0.000000       0.000000 
1 1 1 10 16 1  o 120.3143 1.132362  144.7297       2.723962  146.8843       3.910585  142.6990       3.796477  121.1836 1.613496  119.4450 1.589216  1.738625       2.264724 
1 1 1 10 16 2  o 221.2621 2.074806  490.9655       8.926492  494.5363       11.38536  485.2686       14.38087  222.3260 2.560511  220.1983 3.265435  2.127655       4.149612 
1 1 1 10 16 3  o 112.5329 1.437409  125.9602       3.181353  122.8736       4.115814  130.5414       5.014294  110.8331 1.856762  114.2328 2.194770  -3.399666      2.874819 
1 1 1 10 16 4  o 183.1743 2.072637  333.6345       7.110884  329.6351       8.628100  342.1033       12.55529  181.5032 2.376845  184.8453 3.396161  -3.342072      4.145274 
1 1 1 10 16 5  o 190.7431 2.288991  364.7062       8.555986  362.3792       13.50410  366.2668       11.05891  190.2082 3.549821  191.2780 2.890795  -1.069794      4.577982 
1 1 1 10 16 6  o 96.42863 1.247495  94.13258       2.292435  89.33694       3.831011  96.80761       2.861233  94.48447 2.027323  98.37278 1.454281  -3.888306      2.494989 
1 1 1 10 16 7  o 178.4272 1.799136  318.6834       6.351638  318.0926       8.387916  319.4775       9.724765  178.2505 2.352845  178.6038 2.722440  -0.3533478     3.598272 
1 1 1 10 16 8  o 98.93520 1.053957  97.90942       2.084545  98.77795       2.998519  97.09706       2.899936  99.35903 1.508931  98.51136 1.471879  0.8476715      2.107914 
1 1 1 10 16 9  o 48.70209 1.064461  23.80106       1.033297  22.78376       1.504945  24.70835       1.421249  47.71313 1.577076  49.69105 1.430085  -1.977924      2.128923 
1 1 1 10 16 10 o 68.11449 1.035532  46.44993       1.410270  45.57172       2.005803  47.30849       1.983234  67.47672 1.486293  68.75227 1.442304  -1.275558      2.071064 
1 1 1 10 16 11 o 42.73339 1.416852  17.87084       1.189997  16.15034       1.521513  20.58121       1.909692  40.15107 1.894736  45.31570 2.107097  -5.164635      2.833704 
1 1 1 10 16 12 o 51.72651 1.892905  27.49482       1.668232  25.66917       3.355343  28.09430       1.922716  50.50047 3.322092  52.95256 1.815508  -2.452091      3.785810 
1 1 1 10 16 13 o 82.75661 1.226278  68.52922       2.027347  70.86594       2.953936  66.44839       2.787501  84.08575 1.756502  81.42745 1.711647  2.658302       2.452557 
1 1 1 10 16 14 o 83.27611 1.259309  69.68461       2.095390  67.54802       2.998347  71.72422       2.929511  82.01860 1.827846  84.53361 1.732749  -2.515007      2.518618 
1 1 1 10 16 15 f 36.87929 2.187605  13.79531       1.489244  13.71243       1.788872  13.98246       2.688080  36.82533 2.428861  36.93324 3.639107  -0.1079140     4.375210 
1 1 1 10 16 16 o 34.72081 2.055829  12.26819       1.426333  11.84425       1.967069  12.73824       2.071240  34.09434 2.884745  35.34729 2.929843  -1.252953      4.111658 
1 1 1 10 16 17 o 27.26173 2.647772  7.708858       1.433468  7.069042       1.894620  8.565488       2.192254  25.98749 3.645253  28.53597 3.841211  -2.548479      5.295543 
1 1 1 10 16 18 o 14.36186 4.318818  0.9711058      2.143121  1.280855       3.332624  0.7526848      2.798522  15.09061 6.387277  13.63311 5.814761  1.457496       8.637636 
1 1 1 10 16 19 f 42.02017 5.422243  0.000000       0.000000  ?              ?         21.83889       4.556871  ?        ?         42.02017 5.422243  ?              ?        
1 1 1 10 16 20 o 30.81604 4.530042  14.12600       2.727480  11.38163       4.079963  16.34344       3.667413  25.97028 7.459600  35.66179 5.141935  -9.691509      9.060084 
1 1 1 10 17 0  o 289.3648 3.714775  837.2853       21.45040  869.6868       31.39775  808.9258       29.37416  294.5998 5.332783  284.1298 5.172973  0.000000       0.000000 
1 1 1 10 17 1  o 353.4689 3.198974  1250.179       22.59671  1222.770       31.21676  1280.349       32.75160  349.4099 4.467069  357.5278 4.580287  -8.117889      6.397948 
1 1 1 10 17 2  o 322.1354 3.012355  1036.690       18.72965  1029.330       23.53881  1049.392       30.92225  320.6456 3.670534  323.6251 4.777480  -2.979523      6.024710 
1 1 1 10 17 3  o 122.3229 1.438600  149.6205       3.350294  149.4500       4.144391  149.9420       5.691545  122.2308 1.695314  122.4150 2.324692  -0.1842804     2.877201 
1 1 1 10 17 4  o 191.5845 2.514272  364.6900       9.583710  340.3620       12.78172  395.9303       14.48419  184.3521 3.466662  198.8169 3.642597  -14.46484      5.028544 
1 1 1 10 17 5  o 212.2829 2.755902  451.6318       11.69887  445.3358       16.37211  458.2004       16.72286  210.7734 3.883819  213.7924 3.911003  -3.019028      5.511805 
1 1 1 10 17 6  o 130.5398 1.477435  170.0441       3.846216  176.8349       5.699905  164.3671       5.211578  132.9228 2.144066  128.1568 2.033283  4.766022       2.954870 
1 1 1 10 17 7  o 79.51620 1.106368  63.52008       1.752376  58.36232       2.517455  68.36847       2.440789  76.36952 1.648207  82.66290 1.476351  -6.293373      2.212736 
1 1 1 10 17 8  o 69.74779 0.9407593 48.60674       1.310802  49.96357       1.909410  47.39734       1.802696  70.66660 1.350999  68.82897 1.309547  1.837631       1.881519 
1 1 1 10 17 9  o 118.5054 1.201701  140.5955       2.847682  139.9010       4.058993  141.2686       3.996203  118.2159 1.716771  118.7949 1.681976  -0.5789719     2.403403 
1 1 1 10 17 10 o 145.3580 1.537444  212.1416       4.437591  215.3779       5.956041  208.1036       6.653056  146.6256 2.031037  144.0904 2.308640  2.535233       3.074887 
1 1 1 10 17 11 o 106.2389 1.352699  113.0799       2.873882  114.3460       4.051154  111.7973       4.077538  106.8393 1.895910  105.6385 1.929949  1.200775       2.705398 
1 1 1 10 17 12 o 74.45884 1.199366  55.51872       1.784993  55.04318       2.477065  56.03239       2.574475  74.12918 1.670776  74.78850 1.721170  -0.6593170     2.398733 
1 1 1 10 17 13 o 50.00320 1.442011  25.09536       1.441546  25.60355       2.025181  24.57342       2.052398  50.51933 2.004362  49.48706 2.073672  1.032269       2.884022 
1 1 1 10 17 14 o 25.34452 3.457226  5.467591       1.610494  10.99887       3.096387  3.416322       1.885619  32.73471 4.729517  17.95433 5.043939  14.78038       6.914452 
1 1 1 10 17 15 o 58.64559 1.479589  34.16753       1.707112  37.34810       2.713451  32.08398       2.196206  60.84081 2.229959  56.45037 1.945254  4.390438       2.959177 
1 1 1 10 17 16 o 16.12325 3.682438  2.337893       1.402760  1.071659       1.800392  4.294135       2.237800  12.51886 4.921010  19.72765 5.479513  -7.208789      7.364877 
1 1 1 10 17 17 o 12.05273 3.578857  0.5034168      1.496970  1.359708       1.818860  -1.294415      2.635499  12.86044 4.969587  11.24503 5.151318  1.615413       7.157714 
1 1 1 10 17 18 o 33.57984 3.216957  12.37491       2.134650  12.63033       3.286227  12.18847       2.807650  33.64538 4.883622  33.51431 4.188734  0.1310768      6.433915 
1 1 1 10 17 19 o 23.55235 7.549016  0.000000       0.000000  ?              ?         8.674082       4.019039  ?        ?         23.55235 7.549016  ?              ?        
1 1 1 10 18 0  o 56.50594 1.454284  31.42527       1.617785  28.29487       2.093490  36.06594       2.548948  53.07738 1.978099  59.93451 2.132344  0.000000       0.000000 
1 1 1 10 18 1  o 96.40141 1.031418  92.80837       1.954292  93.73098       3.068749  92.17892       2.534754  96.80186 1.585067  96.00098 1.320171  0.8008804      2.062835 
1 1 1 10 18 2  o 195.1817 1.842876  380.2499       6.951146  377.3838       8.750118  385.1527       11.44434  194.2067 2.252785  196.1566 2.917145  -1.949875      3.685753 
1 1 1 10 18 3  o 91.83858 1.115965  84.44643       2.034524  83.72778       3.063428  85.01353       2.721354  91.48689 1.674245  92.19026 1.475945  -0.7033768     2.231929 
1 1 1 10 18 4  o 240.6339 2.835657  578.5764       13.31801  571.8907       17.01797  589.1415       21.39293  238.9090 3.561601  242.3589 4.413481  -3.449936      5.671315 
1 1 1 10 18 5  o 86.87979 1.144499  74.53056       1.891723  72.42304       2.323449  78.67496       3.258208  85.08751 1.365329  88.67208 1.837223  -3.584572      2.288998 
1 1 1 10 18 6  o 96.48991 1.065576  92.47704       1.937073  95.13719       3.383991  91.18060       2.362403  97.50692 1.735257  95.47292 1.237211  2.034004       2.131152 
1 1 1 10 18 7  o 196.9029 1.820522  388.2194       7.167291  393.3524       10.28325  383.3700       9.995057  198.1657 2.594608  195.6401 2.554451  2.525665       3.641045 
1 1 1 10 18 8  o 56.70381 1.014115  32.08768       1.137258  32.74405       1.751693  31.60944       1.495233  57.20113 1.531170  56.20649 1.330125  0.9946404      2.028230 
1 1 1 10 18 9  o 40.44686 1.165178  16.38671       0.9415646 15.49161       1.329599  17.28714       1.333557  39.33711 1.690006  41.55660 1.604506  -2.219490      2.330356 
1 1 1 10 18 10 o 103.8458 1.273948  107.6867       2.587015  109.5721       4.132604  106.4717       3.317443  104.5738 1.975927  103.1179 1.608568  1.455910       2.547897 
1 1 1 10 18 11 o 65.30801 1.254137  42.83723       1.633617  44.88206       2.265328  40.62165       2.358026  66.94117 1.692029  63.67486 1.851615  3.266312       2.508274 
1 1 1 10 18 12 o 66.99512 1.222903  44.84930       1.633776  43.50368       2.213934  46.45829       2.420933  65.89825 1.679812  68.09197 1.777693  -2.193718      2.445805 
1 1 1 10 18 13 o 76.52002 1.313710  59.00715       1.994737  61.24064       2.689368  56.27582       2.974031  78.15377 1.720562  74.88626 1.985699  3.267509       2.627419 
1 1 1 10 18 14 o 13.50251 3.838034  0.4252570      1.793199  -2.986577      2.993187  2.335376       2.239598  11.12819 5.226296  15.87682 5.622086  -4.748631      7.676068 
1 1 1 10 18 15 o 50.03038 1.751015  25.45422       1.730552  26.22541       2.296319  24.44049       2.632776  50.96221 2.252963  49.09855 2.681114  1.863663       3.502030 
1 1 1 10 18 16 o 35.20731 2.163457  12.75436       1.506172  13.12519       2.004440  12.27344       2.282680  35.86709 2.794261  34.54754 3.303679  1.319550       4.326915 
1 1 1 10 18 17 o 29.57738 2.834561  9.196619       1.553781  8.978679       1.869056  9.684192       2.795594  29.35754 3.183264  29.79722 4.691032  -0.4396744     5.669123 
1 1 1 10 18 18 o 12.09145 3.909708  -0.8487228     2.115332  -0.5379395     3.083012  -1.125173      2.907738  12.51200 5.680703  11.67091 5.373350  0.8410864      7.819416 
1 1 1 10 18 19 o 12.71444 4.196645  -1.731827      2.358435  -4.191786      2.804464  4.209985       4.358583  8.890646 4.380639  16.53824 7.159423  -7.647596      8.393291 
1 1 1 10 19 0  o 134.6976 2.210996  174.2590       5.297339  165.8778       6.144560  198.5209       10.45445  128.7046 2.388915  140.6906 3.721168  0.000000       0.000000 
1 1 1 10 19 1  o 124.7020 1.262169  155.4337       3.111171  156.4401       4.786325  154.6974       4.094059  125.0475 1.913803  124.3564 1.646098  0.6910477      2.524338 
1 1 1 10 19 2  o 236.1195 2.325625  556.3768       10.83151  546.8335       14.13384  569.9573       16.86048  233.7013 3.023912  238.5378 3.534132  -4.836563      4.651250 
1 1 1 10 19 3  o 370.1320 3.877013  1373.563       28.65241  1328.365       39.18122  1425.518       42.00752  363.6314 5.387492  376.6325 5.576725  -13.00116      7.754026 
1 1 1 10 19 4  o 79.12871 1.138677  62.80027       1.790190  64.11912       2.412032  61.18282       2.671178  80.05826 1.506423  78.19916 1.707932  1.859100       2.277354 
1 1 1 10 19 5  o 181.2704 2.055794  327.7574       7.008272  325.1147       8.544829  333.1887       12.24987  180.2094 2.370806  182.3314 3.359231  -2.122070      4.111588 
1 1 1 10 19 6  o 78.56148 1.057684  61.90965       1.656271  59.50681       2.415254  64.04266       2.275620  77.11675 1.565972  80.00621 1.422152  -2.889458      2.115369 
1 1 1 10 19 7  o 51.45184 1.113430  26.57315       1.139825  25.59839       1.682306  27.40036       1.549753  50.57479 1.663187  52.32889 1.480782  -1.754105      2.226860 
1 1 1 10 19 8  o 34.36818 1.724683  0.000000       0.000000  ?              ?         11.82419       1.185484  ?        ?         34.36818 1.724683  ?              ?        
1 1 1 10 19 9  o 162.3762 1.548634  264.1424       5.028788  260.9187       7.055278  267.4713       7.169660  161.3699 2.186057  163.3825 2.194134  -2.012527      3.097268 
1 1 1 10 19 10 o 102.1378 1.140638  104.4196       2.329574  102.6100       3.254753  106.3205       3.335769  101.2312 1.607584  103.0444 1.618608  -1.813187      2.281276 
1 1 1 10 19 11 o 31.12552 1.692135  9.705029       1.052445  9.195482       1.457084  10.26083       1.521786  30.27212 2.406644  31.97891 2.379359  -1.706791      3.384270 
1 1 1 10 19 12 o 47.31007 1.416933  22.46980       1.338716  23.81371       1.889660  21.11569       1.896821  48.73603 1.938669  45.88412 2.066969  2.851917       2.833866 
1 1 1 10 19 13 o 40.03333 1.605113  16.24267       1.275607  17.60148       1.753063  14.71367       1.859609  41.84393 2.094763  38.22273 2.432596  3.621201       3.210227 
1 1 1 10 19 14 o 53.23611 1.440967  28.62028       1.529970  29.74097       2.114073  27.38781       2.217004  54.35059 1.944848  52.12164 2.126760  2.228951       2.881933 
1 1 1 10 19 15 o 25.95745 2.542735  6.681966       1.296300  5.310309       1.676549  8.720958       2.044095  22.73822 3.686633  29.17668 3.502961  -6.438456      5.085470 
1 1 1 10 19 16 o 15.24827 3.770564  2.262286       1.429178  1.548271       1.908639  3.173593       2.156265  13.46849 5.120724  17.02805 5.535956  -3.559555      7.541129 
1 1 1 10 19 17 o 19.28041 4.408348  4.434367       1.970016  3.511626       3.004643  5.130148       2.609091  17.80632 6.491096  20.75451 5.966555  -2.948183      8.816695 
1 1 1 10 19 18 o 39.01091 4.134365  20.29493       2.698892  12.77421       4.517010  24.47051       3.365737  30.37137 7.476565  47.65046 3.531695  -17.27909      8.268730 
1 1 1 10 19 19 o 17.71411 4.556170  3.940515       2.420913  0.1489799      3.295368  8.386028       3.568268  12.50001 5.740438  22.92820 7.076869  -10.42819      9.112339 
1 1 1 10 20 0  o 108.9563 1.834687  115.1043       3.585438  110.4929       4.187397  127.7740       6.940861  105.0426 1.994795  112.8699 3.079789  0.000000       0.000000 
1 1 1 10 20 1  o 54.69226 0.8651539 30.21431       0.9358013 34.71722       1.307043  25.47839       1.340434  58.91552 1.109252  50.46900 1.327978  8.446522       1.730308 
1 1 1 10 20 2  o 167.2303 1.774857  279.8142       5.934203  274.5130       8.262311  285.4625       8.528480  165.5963 2.494715  168.8643 2.525246  -3.268066      3.549715 
1 1 1 10 20 3  o 79.96889 1.072434  61.09076       1.594848  71.77699       2.937872  56.62577       1.899026  84.69843 1.734313  75.23934 1.261990  9.459084       2.144869 
1 1 1 10 20 4  o 162.2772 1.507270  263.4037       4.890304  256.6233       6.812135  270.6137       7.024629  160.1241 2.127143  164.4303 2.136051  -4.306229      3.014540 
1 1 1 10 20 5  o 28.38873 1.230978  7.983945       0.5255461 8.189008       1.280972  7.942442       0.5762798 28.59875 2.239559  28.17871 1.022545  0.4200420      2.461955 
1 1 1 10 20 6  o 122.5851 1.187597  150.4189       2.908677  149.4703       4.202279  151.2912       4.030102  122.2119 1.719259  122.9583 1.638808  -0.7464142     2.375193 
1 1 1 10 20 7  o 14.53664 2.366820  1.439779       0.5092154 3.654316       1.427683  1.116993       0.5450646 18.71644 3.938138  10.35683 2.626485  8.359606       4.733640 
1 1 1 10 20 8  o 121.9030 1.342805  149.0661       3.242337  150.6800       4.309962  146.9618       4.921331  122.6770 1.756630  121.1291 2.031441  1.547958       2.685610 
1 1 1 10 20 9  o 20.65182 2.259217  4.360521       0.9064469 3.799809       1.276633  4.930599       1.287252  19.14372 3.461267  22.15993 2.904459  -3.016205      4.518435 
1 1 1 10 20 10 o 82.83983 1.206122  68.54628       1.991633  66.68205       2.693276  70.79585       2.958567  81.60395 1.650212  84.07571 1.759466  -2.471764      2.412243 
1 1 1 10 20 11 o 66.05469 1.127480  43.67751       1.489053  44.56321       2.138382  42.84375       2.074738  66.70393 1.602891  65.40545 1.586059  1.298477       2.254959 
1 1 1 10 20 12 o 66.94397 1.220511  44.85823       1.632946  46.75204       2.363166  43.12766       2.259022  68.29389 1.730145  65.59404 1.721972  2.699852       2.441022 
1 1 1 10 20 13 o 103.7776 1.258027  108.0927       2.610738  105.5767       3.670646  110.6686       3.714017  102.5533 1.789628  105.0020 1.768547  -2.448639      2.516053 
1 1 1 10 20 14 o 48.46231 1.485545  23.72648       1.435724  25.71051       2.026409  21.72665       2.034456  50.51823 2.005621  46.40640 2.191999  4.111832       2.971090 
1 1 1 10 20 15 o 42.67545 1.739367  18.33228       1.479146  16.88651       1.992113  20.10869       2.208191  40.81804 2.440236  44.53286 2.479283  -3.714817      3.478734 
1 1 1 10 20 16 o 84.92419 1.404506  73.40634       2.374434  69.02248       3.460235  77.30765       3.264243  82.45151 2.098346  87.39687 1.867483  -4.945366      2.809011 
1 1 1 10 20 17 o 17.01687 4.193513  2.965046       1.901315  0.9019057      2.729450  4.909880       2.650038  13.72267 5.792964  20.31107 6.064964  -6.588399      8.387027 
1 1 1 10 20 18 o 18.18246 4.545956  4.373899       2.087200  3.704545       3.096225  4.931427       2.825773  17.12873 6.519230  19.23619 6.337389  -2.107460      9.091912 
1 1 1 10 20 19 o 16.73684 4.716089  4.099088       2.320914  3.984461       4.119085  4.152408       2.809321  16.51934 7.050431  16.95434 6.265574  -0.4349957     9.432178 
1 1 1 10 21 0  o 76.51492 1.407370  56.08767       1.901253  53.35682       2.195963  64.26279       3.799472  72.99179 1.505681  80.03806 2.378170  0.000000       0.000000 
1 1 1 10 21 1  f 104.7118 1.161114  109.6615       2.430545  108.5225       3.379551  110.8818       3.498135  104.1494 1.622454  105.2742 1.661440  -1.124802      2.322227 
1 1 1 10 21 2  o 161.3076 1.754639  261.3288       5.184702  262.5792       6.201750  258.4264       9.448726  161.9878 1.914264  160.6274 2.941194  1.360428       3.509278 
1 1 1 10 21 3  o 134.8137 1.277792  181.6196       3.437919  185.4956       5.051610  178.2757       4.692167  136.1493 1.855173  133.4781 1.757654  2.671173       2.555585 
1 1 1 10 21 4  f 195.7867 1.945761  384.2994       7.531399  382.2913       11.54500  385.7870       9.936978  195.3132 2.955509  196.2602 2.531583  -0.9469299     3.891522 
1 1 1 10 21 5  o 46.40031 0.8068940 21.62010       0.7109452 21.27020       1.208798  21.80515       0.8790586 46.10978 1.310783  46.69084 0.9413610 -0.5810623     1.613788 
1 1 1 10 21 6  o 44.03421 0.8461980 19.42753       0.6930497 19.32026       1.230725  19.47735       0.8386643 43.94146 1.400415  44.12697 0.9502855 -0.1855087     1.692396 
1 1 1 10 21 7  o 44.80039 1.249695  20.04569       1.116983  20.74907       1.649007  19.44934       1.518371  45.52354 1.811159  44.07724 1.722398  1.446308       2.499390 
1 1 1 10 21 8  o 118.3031 1.571902  141.0406       3.419892  138.2038       6.174221  142.2962       4.107564  117.3917 2.629752  119.2145 1.722762  -1.822845      3.143804 
1 1 1 10 21 9  o 126.4071 1.280451  159.9828       3.235329  162.0358       4.666451  158.0826       4.489567  127.1848 1.834516  125.6293 1.786832  1.555542       2.560901 
1 1 1 10 21 10 o 127.8537 1.495361  163.9074       3.823505  164.4363       5.382054  163.3685       5.432807  128.0641 2.101313  127.6433 2.128121  0.4207993      2.990722 
1 1 1 10 21 11 o 103.0186 1.321954  106.4141       2.721954  104.7462       3.901720  107.9954       3.799176  102.2271 1.908359  103.8102 1.829867  -1.583084      2.643908 
1 1 1 10 21 12 o 25.92839 2.262881  6.757998       1.169217  6.497127       1.576205  7.077172       1.743462  25.38100 3.105088  26.47578 3.292561  -1.094774      4.525763 
1 1 1 10 21 13 o 11.26941 3.131161  0.1711567      1.142880  -1.231680      1.545393  1.864541       1.697904  8.423041 3.893024  14.11578 4.905205  -5.692739      6.262321 
1 1 1 10 21 14 f 14.63490 3.259140  1.567988       1.185527  0.2038512E-01  1.511552  4.041641       1.911008  9.965482 4.262669  19.30432 4.931292  -9.338838      6.518281 
1 1 1 10 21 15 o 50.27786 1.633788  25.51693       1.610103  25.21456       2.074729  25.97477       2.553022  49.96394 2.076226  50.59179 2.523159  -0.6278458     3.267575 
1 1 1 10 21 16 o 18.60875 3.591533  3.762763       1.343131  3.169052       1.691945  4.774456       2.208631  16.82190 4.794736  20.39560 5.348547  -3.573704      7.183066 
1 1 1 10 21 17 o 27.99169 4.056909  9.045042       2.179903  7.601945       2.863575  11.03385       3.361682  25.29035 5.784417  30.69302 5.689864  -5.402664      8.113817 
1 1 1 10 21 18 o 28.94606 3.428041  10.72915       2.096598  1.631088       2.858840  21.31692       3.084023  13.86394 5.894027  44.02818 3.502329  -30.16424      6.856082 
1 1 1 10 21 19 o 26.66963 4.927241  10.98476       2.456637  12.37339       4.968805  10.53550       2.826230  24.83957 8.403652  28.49969 5.146792  -3.660114      9.854483 
1 1 1 10 22 0  o 119.5568 1.945125  143.0024       4.423597  144.1664       7.518173  142.3861       5.470827  119.8862 3.140319  119.2275 2.296181  0.000000       0.000000 
1 1 1 10 22 1  o 160.7359 1.594457  259.2666       5.093348  252.6667       7.590576  264.6721       6.869452  158.8602 2.389074  162.6117 2.112226  -3.751480      3.188914 
1 1 1 10 22 2  o 243.9123 2.722422  595.5785       12.49452  592.9222       15.25646  600.9888       21.77343  243.2268 3.136263  244.5978 4.450864  -1.370987      5.444845 
1 1 1 10 22 3  o 274.3647 2.694673  757.9375       14.71847  726.1539       21.60695  785.4541       20.10431  268.9253 4.017277  279.8042 3.592568  -10.87888      5.389347 
1 1 1 10 22 4  o 173.1524 1.736968  300.3949       5.936035  299.4774       9.161104  301.0589       7.793407  172.9032 2.649201  173.4016 2.247214  -0.4983673     3.473937 
1 1 1 10 22 5  o 119.1862 1.157699  141.9614       2.751146  144.7160       4.070096  139.6440       3.733123  120.2459 1.692405  118.1265 1.580138  2.119415       2.315398 
1 1 1 10 22 6  o 49.19287 0.8506036 24.19558       0.8022656 24.26694       1.342323  24.15593       1.000653  49.24580 1.362881  49.13994 1.018166  0.1058540      1.701207 
1 1 1 10 22 7  o 149.4536 1.626643  223.7863       4.859759  225.3806       6.994153  222.2982       6.757432  149.9638 2.331947  148.9435 2.268455  1.020309       3.253286 
1 1 1 10 22 8  f 157.4263 1.636573  248.1906       5.082075  250.2399       7.880678  246.7316       6.649445  157.9485 2.494698  156.9040 2.118953  1.044525       3.273145 
1 1 1 10 22 9  o 81.57849 1.308756  66.75594       2.131521  64.75868       3.079281  68.59337       2.953503  80.40049 1.914964  82.75649 1.784454  -2.356003      2.617511 
1 1 1 10 22 10 o 36.68612 1.591327  13.34307       1.156044  12.46690       1.513140  14.57157       1.791726  35.26105 2.145625  38.11119 2.350657  -2.850140      3.182655 
1 1 1 10 22 11 o 22.71546 2.530141  5.219483       1.146338  5.364538       1.577990  5.057390       1.668095  23.05959 3.421548  22.37133 3.728197  0.6882553      5.060281 
1 1 1 10 22 12 f 42.59202 1.465177  18.23636       1.248078  18.12766       1.765448  18.34497       1.764650  42.46441 2.078738  42.71962 2.065386  -0.2552071     2.930353 
1 1 1 10 22 13 f 48.92653 1.375551  24.03288       1.341369  23.36475       1.812603  24.84171       1.994361  48.18740 1.880786  49.66566 2.007787  -1.478264      2.751102 
1 1 1 10 22 14 o 20.92590 2.989271  4.530632       1.196971  3.658122       1.550645  5.817043       1.882854  18.45041 4.281269  23.40138 4.172974  -4.950966      5.978543 
1 1 1 10 22 15 o 9.666220 3.085683  -0.7490332     1.217441  -0.8896431     1.514498  -0.4922298     2.046732  8.610686 3.928586  10.72175 4.759409  -2.111066      6.171366 
1 1 1 10 22 16 f 18.20976 4.555399  3.707566       2.125344  2.476848       3.094430  4.806579       2.924172  16.35672 6.444562  20.06280 6.440051  -3.706078      9.110798 
1 1 1 10 22 17 o 42.07039 2.910040  18.60990       2.378667  13.57652       3.076321  26.09319       3.751010  35.01342 4.393059  49.12736 3.817639  -14.11394      5.820081 
1 1 1 10 22 18 o 23.24281 4.310744  7.462458       2.045736  6.280694       2.823298  8.768785       2.968366  21.00549 6.257605  25.48012 5.930635  -4.474634      8.621488 
1 1 1 10 23 0  o 55.50303 1.330007  30.86577       1.474506  30.86577       1.474506  30.86577       1.474506  55.50303 1.330007  55.50303 1.330007  0.000000       0.000000 
1 1 1 10 23 1  o 94.04038 0.9267768 88.47250       1.743055  88.74693       2.474164  88.20208       2.456040  94.18508 1.313459  93.89568 1.307856  0.2893982      1.853554 
1 1 1 10 23 2  o 143.2589 1.574226  206.8796       4.143249  209.0624       4.974389  201.9350       7.486907  144.5367 1.720806  141.9811 2.636585  2.555527       3.148453 
1 1 1 10 23 3  o 128.5324 1.309195  164.9648       3.330518  162.7290       4.390105  167.9964       5.112017  127.5164 1.721388  129.5483 1.973016  -2.031845      2.618391 
1 1 1 10 23 4  o 141.1398 1.333851  199.3741       3.761817  200.5022       5.443405  198.3428       5.204647  141.5189 1.923208  140.7608 1.848756  0.7580872      2.667701 
1 1 1 10 23 5  f 52.02932 0.9831533 27.76634       0.9169372 25.54288       1.700383  28.67802       1.088813  50.51603 1.683014  53.54260 1.016773  -3.026569      1.966307 
1 1 1 10 23 6  o 111.6060 1.441801  124.1402       3.188023  120.4400       4.201234  129.1633       4.894945  109.6659 1.915470  113.5461 2.155488  -3.880203      2.883601 
1 1 1 10 23 7  o 88.25548 1.197775  77.24873       1.905161  79.69389       3.606679  76.30240       2.243740  89.19138 2.021877  87.31959 1.284786  1.871788       2.395550 
1 1 1 10 23 8  o 50.58543 1.178723  25.96992       1.159316  24.04904       1.833598  27.24921       1.496366  48.99693 1.871136  52.17394 1.434017  -3.177010      2.357447 
1 1 1 10 23 9  o 51.48961 1.164969  26.97186       1.030766  25.73749       2.060417  27.38391       1.190440  50.66975 2.033183  52.30946 1.137882  -1.639713      2.329937 
1 1 1 10 23 10 o 63.21734 1.127441  40.05706       1.423974  39.32099       2.050237  40.74304       1.979245  62.65318 1.636179  63.78150 1.551582  -1.128323      2.254882 
1 1 1 10 23 11 o 85.06482 1.155750  72.55345       1.964897  71.24640       2.816275  73.79314       2.742751  84.31395 1.670112  85.81568 1.598048  -1.501732      2.311500 
1 1 1 10 23 12 o 16.64095 3.837458  2.807031       1.374514  2.198669       2.722976  3.015049       1.592262  16.40678 6.147440  16.87512 4.594922  -0.4683380     7.674915 
1 1 1 10 23 13 o 57.60716 1.818782  34.39472       1.892270  35.56350       2.260464  31.65763       3.459198  59.43853 1.901514  55.77579 3.100986  3.662746       3.637563 
1 1 1 10 23 14 o 52.26747 1.431824  27.59672       1.495152  26.32465       2.124835  28.84425       2.104244  51.05999 2.080724  53.47496 1.967504  -2.414967      2.863649 
1 1 1 10 23 15 o 18.59995 3.311791  3.870064       1.215370  3.963104       1.565461  3.728899       1.928295  18.99156 4.231178  18.20834 5.095975  0.7832203      6.623582 
1 1 1 10 23 16 f 25.81953 4.034301  7.798640       2.029108  8.398293       2.919657  7.238423       2.822018  26.85823 5.617215  24.78083 5.792170  2.077396       8.068603 
1 1 1 10 23 17 o 23.25303 4.428409  6.877581       2.109830  5.731094       2.821691  8.331326       3.177378  21.04475 6.253078  25.46131 6.272338  -4.416561      8.856817 
1 1 1 10 23 18 o 17.04741 4.119774  4.333681       2.110054  -0.5885639     3.873412  6.410780       2.516175  12.56427 5.913423  21.53055 5.737732  -8.966283      8.239548 
1 1 1 10 24 0  o 81.23144 1.466488  67.60754       2.252871  71.06369       2.812418  61.41846       3.763534  84.23408 1.670872  78.22880 2.410504  0.000000       0.000000 
1 1 1 10 24 1  o 29.16106 0.8077004 8.504620       0.4695725 8.480934       0.6386866 8.532484       0.6927553 29.11729 1.096748  29.20484 1.186028  -0.8754921E-01 1.615401 
1 1 1 10 24 2  o 83.02365 0.9157673 69.11641       1.516681  71.70617       2.096656  66.27371       2.196659  84.66042 1.238274  81.38688 1.349517  3.273537       1.831535 
1 1 1 10 24 3  o 162.6792 1.515156  264.9137       4.926159  267.9228       7.119416  262.1497       6.823299  163.5614 2.176374  161.7970 2.108598  1.764359       3.030312 
1 1 1 10 24 4  o 188.5454 2.243587  357.8529       8.306994  350.5643       12.97694  362.9131       10.81270  186.8499 3.472559  190.2410 2.841843  -3.391159      4.487175 
1 1 1 10 24 5  o 53.09884 0.8489998 27.64395       0.8808739 30.79431       1.435375  25.74069       1.115669  55.47442 1.293727  50.72326 1.099760  4.751156       1.698000 
1 1 1 10 24 6  o 69.18885 1.407060  51.53594       1.684857  40.60316       3.154207  55.90080       1.993011  63.63871 2.478214  74.73898 1.333314  -11.10027      2.814120 
1 1 1 10 24 7  o 89.93121 0.9880211 81.12690       1.769246  78.99691       2.608686  82.94113       2.407580  88.83115 1.468340  91.03126 1.322392  -2.200104      1.976042 
1 1 1 10 24 8  o 64.85649 0.8839910 41.45230       1.112046  44.68121       1.838892  39.59063       1.396297  66.81169 1.376175  62.90129 1.109911  3.910397       1.767982 
1 1 1 10 24 9  o 115.2173 1.266015  133.4969       2.791330  131.2780       4.666395  134.7332       3.483223  114.4369 2.038852  115.9978 1.501418  -1.560913      2.532029 
1 1 1 10 24 10 o 87.54697 1.098022  77.09769       1.887344  75.06319       2.945514  78.51479       2.458286  86.54761 1.701673  88.54633 1.388135  -1.998718      2.196044 
1 1 1 10 24 11 o 28.24091 1.978333  8.046404       1.117347  8.009143       1.571278  8.084520       1.589208  28.17561 2.788366  28.30620 2.807173  -0.1305885     3.956666 
1 1 1 10 24 12 o 59.47410 1.253756  35.54491       1.490506  35.04499       2.134291  36.02083       2.082453  59.06060 1.806865  59.88759 1.738635  -0.8269844     2.507511 
1 1 1 10 24 13 o 41.60912 1.534829  17.50679       1.272479  17.97489       1.740410  16.96918       1.865175  42.22626 2.060815  40.99197 2.275049  1.234283       3.069659 
1 1 1 10 24 14 o 12.61517 3.362566  0.8548028      1.199586  -0.1579731     1.533851  2.449858       1.924928  9.715769 4.227118  15.51458 5.230571  -5.798806      6.725132 
1 1 1 10 24 15 o 17.21236 3.938726  3.471722       1.627160  1.083722       3.102341  4.377944       1.911127  14.71322 6.191852  19.71150 4.869829  -4.998278      7.877452 
1 1 1 10 24 16 o 13.23452 4.163399  -0.4212482     2.047939  -1.175440      2.455724  1.301091       3.711061  10.84400 4.969662  15.62503 6.681170  -4.781034      8.326798 
1 1 1 10 24 17 o 20.09566 4.103202  5.200625       1.712540  4.947455       2.193156  5.596171       2.741333  19.78765 5.394794  20.40368 6.183952  -0.6160221     8.206404 
1 1 1 10 24 18 o 12.44750 5.507396  0.000000       0.000000  ?              ?         0.8703259      2.710594  ?        ?         12.44750 5.507396  ?              ?        
1 1 1 10 25 0  o 23.17728 2.563332  7.165145       0.7215443 8.103754       0.8185496 3.894241       1.528046  28.35142 1.451646  18.00314 4.916849  0.000000       0.000000 
1 1 1 10 25 1  o 107.5969 1.115976  116.2350       2.389110  120.0582       3.250473  111.7427       3.523431  109.5324 1.483795  105.6613 1.667323  3.871101       2.231953 
1 1 1 10 25 2  o 90.50328 1.086891  81.61777       1.947535  84.40481       2.995191  79.57636       2.563405  91.83156 1.630807  89.17501 1.437289  2.656548       2.173782 
1 1 1 10 25 3  o 98.14357 1.058154  94.95603       2.022452  90.41488       2.554813  102.5787       3.310024  95.05539 1.343855  101.2318 1.634874  -6.176369      2.116308 
1 1 1 10 25 4  o 50.45643 0.9906712 25.52475       0.9848450 25.75405       1.289636  25.20394       1.525431  50.73224 1.271023  50.18062 1.519941  0.5516243      1.981342 
1 1 1 10 25 5  o 90.94188 1.084982  82.84518       1.906182  82.55373       3.128146  83.01733       2.404095  90.80296 1.722491  91.08080 1.319760  -0.2778397     2.169963 
1 1 1 10 25 6  o 104.3694 1.078255  108.9331       2.240676  110.3512       3.340014  107.7726       3.021466  104.9810 1.590771  103.7579 1.456017  1.223053       2.156511 
1 1 1 10 25 7  o 111.2361 1.378418  124.2412       2.954396  125.0105       3.716576  122.9205       4.869546  111.7329 1.663152  110.7393 2.198652  0.9935760      2.756836 
1 1 1 10 25 8  o 146.9162 1.511223  216.8479       4.393619  213.4760       6.690966  219.4040       5.825567  145.8800 2.293311  147.9523 1.968731  -2.072327      3.022445 
1 1 1 10 25 9  o 137.5191 1.498771  189.9551       4.065350  187.8177       6.274404  191.5017       5.337184  136.8179 2.292976  138.2203 1.930680  -1.402405      2.997543 
1 1 1 10 25 10 o 87.24071 1.285831  75.26283       1.954377  78.44641       3.912071  74.20403       2.256083  88.39832 2.212752  86.08310 1.310410  2.315216       2.571662 
1 1 1 10 25 11 o 61.36776 1.583200  37.37027       1.735032  39.03876       3.341749  36.75451       2.030099  62.21215 2.685769  60.52338 1.677120  1.688774       3.166400 
1 1 1 10 25 12 o 30.93274 2.243904  9.950933       1.307835  10.39316       1.622290  9.129995       2.210340  32.04133 2.531559  29.82416 3.705621  2.217173       4.487808 
1 1 1 10 25 13 o 58.52926 1.310953  34.49063       1.534461  34.67166       2.186058  34.31480       2.154399  58.67875 1.862734  58.37978 1.845158  0.2989693      2.621906 
1 1 1 10 25 14 o 20.21660 2.983761  4.234315       1.140596  3.528522       1.431677  5.460652       1.887171  18.01724 4.068964  22.41596 4.365186  -4.398716      5.967522 
1 1 1 10 25 15 o 9.604822 3.266763  -2.514191      1.630079  -3.168547      3.057603  -2.254361      1.926721  10.72319 5.121794  8.486454 4.056378  2.236737       6.533527 
1 1 1 10 25 16 o 17.64688 4.759185  3.279520       2.338050  2.044516       3.045278  5.052753       3.649016  15.36563 6.266826  19.92812 7.164235  -4.562490      9.518371 
1 1 1 10 25 17 o 14.03576 4.106370  1.903031       1.888777  1.564188       2.712615  2.221911       2.631500  13.63534 5.766511  14.43619 5.847772  -0.8008423     8.212740 
1 1 1 10 25 18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 10 26 0  o 93.90573 1.630719  84.98576       2.728864  81.10491       3.170763  96.07091       5.358850  89.98012 1.763435  97.83134 2.743588  0.000000       0.000000 
1 1 1 10 26 1  o 76.50667 0.8764290 58.51534       1.323387  58.88530       2.047319  58.24981       1.734455  76.71062 1.334443  76.30270 1.136562  0.4079208      1.752858 
1 1 1 10 26 2  o 45.68985 0.7393231 20.98884       0.6721740 22.81154       0.9353856 19.04256       0.9665767 47.75243 0.9794115 43.62726 1.107767  4.125175       1.478646 
1 1 1 10 26 3  o 136.6015 1.527752  186.7325       3.815978  186.4141       4.551194  187.4863       7.002192  136.4573 1.667625  136.7457 2.560298  -0.2883606     3.055503 
1 1 1 10 26 4  o 85.78199 1.224668  73.66924       2.099835  77.19966       2.991887  70.24200       2.947834  87.80889 1.703636  83.75509 1.759794  4.053802       2.449337 
1 1 1 10 26 5  o 67.36215 1.095524  45.99709       1.430228  47.90173       1.832206  43.02625       2.288271  69.18040 1.324224  65.54391 1.745602  3.636497       2.191049 
1 1 1 10 26 6  o 151.9551 1.861636  231.5621       5.560260  231.0177       7.220861  232.3552       8.714991  151.7829 2.378680  152.1273 2.864374  -0.3443756     3.723272 
1 1 1 10 26 7  f 96.47045 1.179112  93.12296       2.273801  90.04317       3.155491  96.44932       3.279365  94.81338 1.664054  98.12753 1.670971  -3.314148      2.358223 
1 1 1 10 26 8  o 32.64349 1.129228  11.02092       0.6974536 9.512836       1.149828  11.89879       0.8772688 30.80966 1.866019  34.47733 1.272240  -3.667673      2.258456 
1 1 1 10 26 9  o 21.21422 2.103113  4.525424       0.6807903 4.719736       1.562339  4.479880       0.7563770 21.28891 3.806806  21.13952 1.789012  0.1493835      4.206226 
1 1 1 10 26 10 o 34.82014 1.431300  11.87686       0.8461363 12.76350       1.771903  11.61495       0.9630336 35.59888 2.488706  34.04139 1.414504  1.557491       2.862600 
1 1 1 10 26 11 o 103.4092 1.159275  107.4124       2.352161  106.8644       3.699064  107.7844       3.047678  103.1508 1.793038  103.6676 1.469928  -0.5168381     2.318550 
1 1 1 10 26 12 o 74.23808 1.204772  55.42458       1.787532  52.89848       2.522813  57.97136       2.533124  72.53057 1.739137  75.94559 1.667722  -3.415024      2.409543 
1 1 1 10 26 13 f 39.40973 1.715968  15.75526       1.351182  15.16537       1.927136  16.32564       1.894990  38.66924 2.491821  40.15021 2.359875  -1.480972      3.431936 
1 1 1 10 26 14 o 13.37796 3.354090  1.579653       1.159849  0.7380353      1.554945  2.635203       1.741394  11.18002 4.508996  15.57590 4.966754  -4.395880      6.708180 
1 1 1 10 26 15 o 19.52123 4.322120  4.460492       1.848000  4.863333       2.913380  4.189286       2.390455  20.12866 6.424836  18.91381 5.783111  1.214848       8.644240 
1 1 1 10 26 16 o 23.41687 4.481859  7.025434       2.204293  5.129591       3.009955  9.218224       3.237108  19.81095 6.540660  27.02279 6.129274  -7.211843      8.963717 
1 1 1 10 26 17 o 12.13059 5.255510  0.000000       0.000000  ?              ?         1.138244       2.352179  ?        ?         12.13059 5.255510  ?              ?        
1 1 1 10 27 0  o 127.3748 2.416645  162.4560       6.131886  155.8706       8.330314  170.2441       9.059038  124.5718 3.348934  130.1778 3.485014  0.000000       0.000000 
1 1 1 10 27 1  o 57.17773 0.7343816 32.65947       0.8391522 33.97306       1.216163  31.46572       1.159355  58.27341 1.043497  56.08204 1.033624  2.191380       1.468763 
1 1 1 10 27 2  o 53.02315 0.7694862 28.13983       0.8134363 31.13254       1.163344  25.27697       1.137826  55.78371 1.042727  50.26258 1.131882  5.521130       1.538972 
1 1 1 10 27 3  o 35.18123 0.8392169 12.37384       0.5901415 12.98281       0.8479804 11.80188       0.8218070 36.02005 1.177095  34.34242 1.196490  1.677628       1.678434 
1 1 1 10 27 4  o 86.51447 0.9729915 74.68153       1.665889  76.53306       2.561599  73.32457       2.192969  87.43513 1.464857  85.59380 1.281033  1.841339       1.945983 
1 1 1 10 27 5  o 77.43529 1.070419  60.18554       1.537380  59.61038       2.741165  60.44948       1.856923  77.14837 1.776554  77.72221 1.194590  -0.5738373     2.140838 
1 1 1 10 27 6  o 58.42439 0.8575960 34.39778       0.9946427 31.62149       1.460005  36.80225       1.358724  56.20576 1.298804  60.64300 1.120265  -4.437237      1.715192 
1 1 1 10 27 7  f 47.77028 0.9073881 22.97554       0.8509338 22.11655       1.324348  23.57952       1.110502  47.00061 1.408862  48.53995 1.143906  -1.539333      1.814776 
1 1 1 10 27 8  o 74.48950 1.139064  56.58007       1.582365  52.76579       2.748060  58.47202       1.935419  72.55302 1.893829  76.42599 1.266205  -3.872978      2.278127 
1 1 1 10 27 9  o 9.307650 2.469182  0.5622023      0.6041972 0.9920594      1.022891  0.3318595      0.7487801 10.67531 3.797557  7.939993 3.156897  2.735313       4.938364 
1 1 1 10 27 10 o 43.61133 1.386874  19.16199       1.205386  17.43577       1.713537  20.85296       1.695946  41.65142 2.056997  45.57124 1.860763  -3.919827      2.773748 
1 1 1 10 27 11 o 58.58742 1.210475  34.40404       1.315652  34.82590       2.356385  34.21297       1.585857  58.78657 2.004186  58.38827 1.358027  0.3982964      2.420950 
1 1 1 10 27 12 o 35.00314 1.440972  12.68559       0.9325919 11.44051       1.628312  13.29338       1.137667  33.63264 2.420732  36.37365 1.563862  -2.741016      2.881945 
1 1 1 10 27 13 o 25.99458 2.270530  6.799696       1.152438  4.990417       1.527452  9.190686       1.755914  22.00134 3.471269  29.98781 2.927713  -7.986471      4.541059 
1 1 1 10 27 14 o 11.25116 3.586978  -0.5321028     1.599083  -1.325037      2.955618  -0.2039408     1.901402  11.93067 5.461144  10.57166 4.652049  1.359011       7.173957 
1 1 1 10 27 15 o 43.45890 2.470356  19.33873       2.111516  16.83437       2.702416  23.26403       3.383293  40.02579 3.375843  46.89201 3.607537  -6.866226      4.940712 
1 1 1 10 27 16 o 18.87865 4.710310  4.117625       2.124195  7.792514       3.830251  2.485331       2.552727  22.83282 7.374720  14.92447 5.861875  7.908350       9.420619 
1 1 1 10 27 17 o 14.98780 6.987961  0.000000       0.000000  ?              ?         1.351338       5.120440  ?        ?         14.98780 6.987961  ?              ?        
1 1 1 10 28 0  o 52.65346 1.068500  27.75505       1.102969  27.53151       1.428151  28.08544       1.736271  52.40528 1.364652  52.90163 1.644534  0.000000       0.000000 
1 1 1 10 28 1  o 55.07775 0.8519558 30.36872       0.9074609 30.31401       1.486044  30.40124       1.145934  55.03308 1.350137  55.12243 1.039444  -0.8935165E-01 1.703912 
1 1 1 10 28 2  o 111.2643 1.186405  124.0554       2.634889  125.3154       3.624695  122.6434       3.836950  111.8692 1.620059  110.6594 1.733676  1.209846       2.372809 
1 1 1 10 28 3  o 23.69039 1.221876  6.151842       0.5267741 7.978693       0.6942878 3.673483       0.8086673 28.23587 1.229443  19.14490 2.111965  9.090965       2.443753 
1 1 1 10 28 4  o 16.53777 1.732524  2.574252       0.5544939 3.505805       0.9379245 2.073729       0.6875052 18.69512 2.508474  14.38041 2.390422  4.314707       3.465048 
1 1 1 10 28 5  o 32.22948 1.044535  10.55171       0.6533183 9.732896       1.037203  11.09025       0.8411584 31.17243 1.663655  33.28652 1.263512  -2.114094      2.089069 
1 1 1 10 28 6  o 53.11822 0.8769715 28.29126       0.9160564 27.96102       1.428247  28.52205       1.193996  52.84994 1.351229  53.38650 1.118256  -0.5365601     1.753943 
1 1 1 10 28 7  o 107.5165 1.120953  115.6178       2.397329  117.3459       3.594213  114.2329       3.217631  108.2308 1.660439  106.8022 1.506350  1.428574       2.241907 
1 1 1 10 28 8  o 68.93655 0.9530076 47.65441       1.296136  47.19912       1.999777  47.98422       1.702035  68.64391 1.456632  69.22919 1.229275  -0.5852814     1.906015 
1 1 1 10 28 9  o 23.77474 1.293539  5.723557       0.6076773 5.318369       0.9140861 6.044447       0.8134597 23.00560 1.986660  24.54388 1.657154  -1.538280      2.587079 
1 1 1 10 28 10 o 48.84998 0.9773405 23.95555       0.9476265 23.71605       1.427068  24.14445       1.267390  48.62270 1.467492  49.07726 1.291219  -0.4545631     1.954681 
1 1 1 10 28 11 o 17.72992 2.625433  3.980442       0.7841094 1.945040       1.631151  4.592136       0.8942037 14.11632 4.814920  21.34353 2.094789  -7.227210      5.250866 
1 1 1 10 28 12 o 16.47853 2.681998  2.489597       0.8048307 4.170815       1.546914  1.865589       0.9424301 19.72027 4.061124  13.23679 3.504243  6.483475       5.363996 
1 1 1 10 28 13 o 43.15852 1.558089  18.92034       1.344269  18.18753       1.871885  19.70072       1.931691  42.29328 2.212982  44.02376 2.193919  -1.730480      3.116179 
1 1 1 10 28 14 o 17.58656 4.040058  3.294068       1.503022  4.286836       2.842157  2.908638       1.770914  19.08069 6.355729  16.09242 4.989286  2.988264       8.080115 
1 1 1 10 28 15 o 19.68158 4.414213  4.724393       1.907240  4.161760       2.428584  5.629793       3.080778  18.45433 5.863498  20.90882 6.600039  -2.454496      8.828426 
1 1 1 10 28 16 o 16.42607 5.066462  3.025463       3.204548  4.227107       3.783865  -0.2253080E-01 6.026358  17.46237 7.037489  15.38978 7.290397  2.072584       10.13292 
1 1 1 10 28 17 o 20.43680 8.173695  0.000000       0.000000  ?              ?         8.906347       5.049376  ?        ?         20.43680 8.173695  ?              ?        
1 1 1 10 29 0  o 156.9768 2.930820  244.9171       9.110984  271.3838       14.02913  225.6124       11.98154  164.2035 4.278305  149.7500 4.006862  0.000000       0.000000 
1 1 1 10 29 1  o 121.3566 1.342888  147.5081       3.258373  148.5172       4.672808  146.5531       4.545885  121.7583 1.918887  120.9549 1.879165  0.8033371      2.685776 
1 1 1 10 29 2  o 86.19710 1.035877  74.30001       1.782907  75.67596       2.606354  73.08987       2.444267  86.94426 1.498865  85.44994 1.430233  1.494316       2.071754 
1 1 1 10 29 3  o 17.65252 1.578447  3.139808       0.5358995 3.181932       0.6737991 3.067288       0.8840845 17.82105 1.890459  17.48399 2.528268  0.3370552      3.156893 
1 1 1 10 29 4  o 112.1038 1.291239  125.9102       2.894728  126.7865       4.130399  125.0643       4.058085  112.4859 1.835964  111.7217 1.816159  0.7641754      2.582479 
1 1 1 10 29 5  o 37.38720 0.9799535 13.82473       0.7147819 14.74323       1.161137  13.26429       0.9070051 38.37093 1.513043  36.40347 1.245768  1.967461       1.959907 
1 1 1 10 29 6  o 108.9211 1.128470  118.9100       2.451769  117.7003       3.590861  119.9664       3.355720  108.3949 1.656378  109.4472 1.533032  -1.052231      2.256939 
1 1 1 10 29 7  o 72.60219 1.087214  53.16998       1.474205  51.79693       2.583497  53.83293       1.795159  71.87735 1.797156  73.32702 1.224078  -1.449669      2.174428 
1 1 1 10 29 8  o 80.87847 1.043858  65.48080       1.687036  63.41288       2.326998  67.77193       2.449359  79.53616 1.462856  82.22078 1.489501  -2.684616      2.087717 
1 1 1 10 29 9  o 93.04719 1.123885  86.58973       2.042190  87.99992       3.273667  85.69132       2.612949  93.63597 1.748082  92.45840 1.413040  1.177567       2.247771 
1 1 1 10 29 10 o 11.49114 2.334566  1.454106       0.6175585 0.3816016      1.051869  2.018245       0.7628790 9.129302 3.697543  13.85297 2.851135  -4.723669      4.669132 
1 1 1 10 29 11 o 35.79686 1.121047  12.74866       0.7884387 13.54607       1.252935  12.22589       1.014481  36.70035 1.706980  34.89336 1.453688  1.806992       2.242095 
1 1 1 10 29 12 o 33.20517 1.488636  10.07479       0.7694122 12.93617       1.884929  9.502703       0.8428254 35.65614 2.643204  30.75419 1.370261  4.901949       2.977271 
1 1 1 10 29 13 o 13.09343 3.213940  1.879376       0.9208788 -1.782703      3.049635  2.246794       0.9659708 11.77893 5.453510  14.40792 3.402480  -2.628988      6.427880 
1 1 1 10 29 14 o 31.31909 3.262306  11.81742       1.766222  7.691906       2.892369  14.27054       2.230356  25.56940 5.789653  37.06878 3.008402  -11.49939      6.524612 
1 1 1 10 29 15 o 20.62696 4.626569  5.949643       2.446387  2.164449       4.036277  8.147594       3.075713  16.04243 6.916452  25.21148 6.146810  -9.169058      9.253139 
1 1 1 10 29 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 10 30 0  o 73.19310 1.385287  54.88702       1.935320  58.03511       2.446674  49.62490       3.163241  76.10123 1.609115  70.28496 2.255400  0.000000       0.000000 
1 1 1 10 30 1  o 11.98670 2.192621  1.497310       0.5268945 1.492072       0.7003720 1.504140       0.7997633 11.94746 2.945805  12.02594 3.248472  -0.7848549E-01 4.385241 
1 1 1 10 30 2  o 53.65488 0.7920135 28.61629       0.8378270 27.71223       1.088688  29.92939       1.312063  52.62555 1.034373  54.68420 1.199673  -2.058651      1.584027 
1 1 1 10 30 3  o 79.26764 0.9608595 62.88053       1.522631  62.24667       2.117691  63.55891       2.190821  78.85522 1.342772  79.68006 1.374761  -0.8248444     1.921719 
1 1 1 10 30 4  o 93.37142 1.012836  87.40026       1.887627  85.37213       2.738962  89.23497       2.605083  92.33419 1.483179  94.40865 1.379684  -2.074463      2.025672 
1 1 1 10 30 5  o 79.41519 1.487358  65.98746       1.881900  58.73188       4.102166  67.92151       2.117918  76.45971 2.682567  82.37067 1.285602  -5.910957      2.974717 
1 1 1 10 30 6  o 50.26799 1.133330  25.00545       1.008481  25.99865       1.968647  24.65208       1.174258  50.91288 1.933349  49.62311 1.183177  1.289768       2.266659 
1 1 1 10 30 7  o 12.19573 2.301233  1.606586       0.5837297 1.074837       0.9184545 1.966931       0.7560734 10.67647 3.613025  13.71499 2.851096  -3.038517      4.602467 
1 1 1 10 30 8  o 72.03326 1.104549  52.60715       1.497103  50.33107       2.573251  53.77177       1.840695  70.80584 1.817118  73.26069 1.256263  -2.454849      2.209098 
1 1 1 10 30 9  o 96.21483 1.148979  93.02258       2.210808  94.14359       3.122227  91.89534       3.130900  96.79964 1.612726  95.63001 1.636986  1.169624       2.297958 
1 1 1 10 30 10 o 39.28411 1.071349  15.62510       0.8175972 14.95493       1.308493  16.05433       1.047190  38.56576 1.696443  40.00246 1.308907  -1.436695      2.142699 
1 1 1 10 30 11 o 27.67431 1.280441  7.704288       0.6969777 7.781136       1.091518  7.651384       0.9056497 27.77236 1.965116  27.57627 1.642082  0.1960945      2.560881 
1 1 1 10 30 12 o 40.99730 1.636678  17.20325       1.325938  16.49680       2.013114  17.74454       1.762163  40.18699 2.504685  41.80761 2.107467  -1.620628      3.273356 
1 1 1 10 30 13 o 44.09789 2.748547  23.67009       1.358074  16.95228       4.126714  24.48601       1.438185  38.93314 5.299745  49.26263 1.459712  -10.32949      5.497095 
1 1 1 10 30 14 o 43.17466 2.827154  19.99568       2.401442  15.62554       3.254007  25.22257       3.558714  37.77178 4.307458  48.57753 3.662921  -10.80576      5.654307 
1 1 1 10 30 15 o 17.31488 5.137545  3.891749       2.766108  3.824577       3.148469  4.119014       5.791218  16.92245 6.538562  17.70730 7.926201  -0.7848530     10.27509 
1 1 1 10 30 16 o 14.96790 6.578162  0.000000       0.000000  ?              ?         2.581404       3.791869  ?        ?         14.96790 6.578162  ?              ?        
1 1 1 10 31 0  o 6.769600 2.975078  0.2617556      0.7954159 -0.1022368     1.068142  0.7148729      1.191759  5.781194 3.800657  7.758006 4.578138  0.000000       0.000000 
1 1 1 10 31 1  f 59.45852 0.8321776 35.13821       0.9753801 36.78712       1.528621  34.00583       1.266774  60.62330 1.260754  58.29375 1.086544  2.329552       1.664355 
1 1 1 10 31 2  o 66.32191 1.001241  44.30194       1.224397  43.36459       2.199883  44.72262       1.473759  65.79426 1.671789  66.84956 1.102295  -1.055298      2.002482 
1 1 1 10 31 3  o 67.08626 1.013110  45.29620       1.342940  46.68888       1.782590  43.46837       2.042173  68.29227 1.305118  65.88023 1.549913  2.412041       2.026219 
1 1 1 10 31 4  o 70.10503 1.070208  48.30033       1.377388  51.54886       2.546672  46.95712       1.637577  71.71886 1.775455  68.49119 1.195465  3.227669       2.140416 
1 1 1 10 31 5  o 74.53911 0.9307532 55.73507       1.379409  54.69494       2.055166  56.58780       1.860835  73.89918 1.390520  75.17905 1.237602  -1.279869      1.861506 
1 1 1 10 31 6  o 21.87445 1.417266  4.729083       0.5980729 5.086025       1.001880  4.531465       0.7454686 22.49514 2.226881  21.25377 1.753733  1.241364       2.834532 
1 1 1 10 31 7  o 88.47943 1.134751  78.11077       1.911371  79.88686       3.262933  77.18295       2.358355  89.20024 1.828994  87.75863 1.343660  1.441612       2.269502 
1 1 1 10 31 8  o 71.79740 0.9392253 51.94220       1.339063  49.27251       1.986034  54.16742       1.813190  70.08401 1.416896  73.51080 1.233281  -3.426788      1.878451 
1 1 1 10 31 9  o 68.54076 0.9604449 47.29718       1.305882  45.76486       1.958628  48.52346       1.752163  67.52200 1.450363  69.55953 1.259470  -2.037537      1.920890 
1 1 1 10 31 10 o 24.16244 1.381676  5.673002       0.6533561 6.957044       1.067474  4.903841       0.8261828 26.26184 2.032368  22.06304 1.872323  4.198795       2.763352 
1 1 1 10 31 11 o 28.88249 1.268753  8.159541       0.7132359 9.506915       1.182533  7.389134       0.8941900 30.68083 1.927153  27.08415 1.650763  3.596682       2.537506 
1 1 1 10 31 12 o 29.08846 1.834794  8.467932       1.052173  7.497222       1.355296  9.940531       1.669289  27.06503 2.503777  31.11190 2.682718  -4.046873      3.669588 
1 1 1 10 31 13 f 19.78523 3.593424  4.843516       0.9062516 3.037712       3.502246  4.973107       0.9382061 17.48021 6.865945  22.09024 2.123576  -4.610033      7.186847 
1 1 1 10 31 14 f 13.37553 3.706255  0.5304644      1.017985  4.384865       2.984392  0.2295051E-01  1.082932  18.50006 6.496062  8.250996 3.570222  10.24907       7.412510 
1 1 1 10 31 15 o 12.81269 4.207354  0.1672042      2.438250  -0.2656100     2.972075  1.058116       4.264091  11.65453 5.391244  13.97086 6.460789  -2.316331      8.414708 
1 1 1 10 32 0  o 80.38626 1.234289  64.66492       1.979650  69.55547       2.859901  60.16583       2.743051  83.30652 1.718121  77.46600 1.772550  0.000000       0.000000 
1 1 1 10 32 1  o 73.44830 0.8865939 53.81987       1.290382  52.70105       1.704538  55.32181       1.974926  72.56194 1.174540  74.33467 1.328402  -1.772736      1.773188 
1 1 1 10 32 2  o 89.64952 0.9103199 80.42487       1.630800  79.49930       2.254528  81.44061       2.361809  89.11066 1.265016  90.18839 1.309375  -1.077728      1.820640 
1 1 1 10 32 3  o 21.07547 1.590399  4.413411       0.6658969 4.857888       1.015913  4.078601       0.8817207 21.99384 2.309540  20.15710 2.187122  1.836746       3.180798 
1 1 1 10 32 4  o 67.23676 1.006353  45.59700       1.343769  40.69926       1.940787  50.10704       1.862390  63.73653 1.522507  70.73700 1.316418  -7.000469      2.012706 
1 1 1 10 32 5  o 77.29780 1.075439  60.29063       1.649973  63.92445       2.244378  56.01697       2.433962  79.86341 1.405135  74.73219 1.628456  5.131226       2.150878 
1 1 1 10 32 6  o 82.09831 0.9760865 67.50859       1.591137  67.94093       2.402181  67.17062       2.123852  82.32139 1.459026  81.87523 1.297005  0.4461594      1.952173 
1 1 1 10 32 7  o 15.45674 2.083420  2.686492       0.6126189 1.333627       0.9103241 3.806356       0.8282308 11.46869 3.581472  19.44479 2.129699  -7.976103      4.166841 
1 1 1 10 32 8  o 37.65825 1.060140  14.21997       0.7851142 14.34500       1.230079  14.13402       1.019870  37.78407 1.627775  37.53243 1.358651  0.2516403      2.120279 
1 1 1 10 32 9  o 46.92315 0.9624988 22.02187       0.8922796 22.57260       1.380942  21.62715       1.169098  47.41286 1.456295  46.43344 1.258897  0.9794273      1.924998 
1 1 1 10 32 10 o 30.73417 1.197698  9.584988       0.7233692 9.066736       1.115803  9.960713       0.9500647 29.99082 1.860240  31.47751 1.509117  -1.486692      2.395397 
1 1 1 10 32 11 o 31.84728 1.263229  10.32301       0.7677945 10.01963       1.285425  10.49129       0.9573357 31.42702 2.045095  32.26754 1.483434  -0.8405209     2.526458 
1 1 1 10 32 12 o 22.00539 2.163895  5.673566       0.7300095 4.104774       1.485382  6.173153       0.8382254 19.31550 3.981142  24.69528 1.697137  -5.379774      4.327790 
1 1 1 10 32 13 o 44.32196 1.247212  20.72899       1.059817  16.31114       1.633263  23.94214       1.392887  39.96557 2.043338  48.67836 1.430705  -8.712784      2.494423 
1 1 1 10 32 14 o 15.72815 5.618588  3.087160       2.241204  3.087160       2.241204  ?              ?         15.72815 5.618588  ?        ?         ?              ?        
1 1 1 10 32 15 o 24.13218 6.920768  0.000000       0.000000  ?              ?         8.860955       3.514546  ?        ?         24.13218 6.920768  ?              ?        
1 1 1 10 33 0  o 73.42995 1.417343  52.88574       1.885875  51.25715       2.222697  57.07122       3.563258  71.50920 1.555772  75.35069 2.369604  0.000000       0.000000 
1 1 1 10 33 1  o 72.65317 0.8233520 52.79375       1.195540  54.06176       1.730396  51.63565       1.653707  73.48621 1.177361  71.82012 1.151284  1.666092       1.646704 
1 1 1 10 33 2  o 47.11224 0.8122873 22.30270       0.7613595 24.87998       1.075190  19.71063       1.078267  49.85542 1.078308  44.36906 1.215111  5.486355       1.624575 
1 1 1 10 33 3  o 92.35925 1.002333  85.61880       1.827953  86.36689       2.406889  84.59923       2.809874  92.85255 1.296081  91.86596 1.529334  0.9865952      2.004667 
1 1 1 10 33 4  o 97.03842 1.145977  94.27315       2.173494  95.39520       3.472162  93.55020       2.787097  97.47962 1.780968  96.59722 1.442638  0.8824005      2.291954 
1 1 1 10 33 5  o 58.25607 0.9117253 34.14432       1.054787  32.69002       1.568753  35.34426       1.424977  57.11157 1.373411  59.40057 1.199464  -2.288998      1.823451 
1 1 1 10 33 6  o 71.95381 0.9992559 51.77106       1.434675  49.70515       1.950251  54.20761       2.117984  70.39854 1.385150  73.50909 1.440627  -3.110558      1.998512 
1 1 1 10 33 7  o 31.70771 1.140588  10.09677       0.7204317 10.15897       1.068989  10.04500       0.9751529 31.79062 1.681296  31.62481 1.541753  0.1658115      2.281175 
1 1 1 10 33 8  o 69.78166 0.9579871 48.86010       1.327156  48.92753       2.002484  48.80727       1.772291  69.80972 1.434244  69.75361 1.270394  0.5611420E-01  1.915974 
1 1 1 10 33 9  o 54.11619 0.9811665 29.22219       1.040159  30.35210       1.660402  28.49236       1.334458  54.94955 1.510843  53.28282 1.252240  1.666737       1.962333 
1 1 1 10 33 10 o 43.43052 1.038024  18.98805       0.8915964 19.03370       1.367121  18.95426       1.176136  43.45358 1.573083  43.40747 1.354763  0.4610443E-01  2.076047 
1 1 1 10 33 11 o 41.94952 4.553819  24.39119       1.245874  16.09747       6.270795  24.73203       1.271216  34.32839 9.016926  49.57066 1.282226  -15.24228      9.107637 
1 1 1 10 33 12 o 54.77575 1.196523  30.68335       1.247996  29.31674       2.090243  31.44038       1.555720  53.71128 1.945814  55.84021 1.393010  -2.128929      2.393046 
1 1 1 10 33 13 o 40.55927 1.941342  15.30976       1.410490  13.20692       1.621542  21.84743       2.859148  35.76947 2.266658  45.34906 3.152379  -9.579594      3.882683 
1 1 1 10 33 14 o 19.84842 3.655019  5.733735       1.219824  5.995619       1.290053  3.523000       3.748186  23.64924 2.727473  16.04760 6.782148  7.601637       7.310037 
1 1 1 10 33 15 o 17.46238 6.957666  0.000000       0.000000  ?              ?         5.131125       3.644223  ?        ?         17.46238 6.957666  ?              ?        
1 1 1 10 34 0  o 7.753268 3.133209  0.7450821      0.7093920 0.6002378      0.8604037 1.052565       1.253608  6.825269 3.950710  8.681268 4.864144  0.000000       0.000000 
1 1 1 10 34 1  o 57.70423 0.7748536 33.33229       0.8939801 34.48718       1.278093  32.22600       1.250903  58.68295 1.088982  56.72551 1.102593  1.957443       1.549707 
1 1 1 10 34 2  o 48.38484 0.8766733 23.48103       0.8252748 23.56727       1.052706  23.34349       1.329336  48.51096 1.085019  48.25872 1.377301  0.2522316      1.753347 
1 1 1 10 34 3  o 59.13480 0.8476796 35.03458       1.002054  36.43048       1.421260  33.65482       1.413013  60.30795 1.178336  57.96164 1.218921  2.346306       1.695359 
1 1 1 10 34 4  o 95.46516 1.107624  91.40264       2.114032  90.84957       2.946549  91.98933       3.034787  95.17106 1.548028  95.75928 1.584592  -0.5882187     2.215248 
1 1 1 10 34 5  f 50.95469 0.9630721 25.54408       0.9486049 27.96949       1.586843  24.19537       1.183316  52.78254 1.503190  49.12684 1.204347  3.655701       1.926144 
1 1 1 10 34 6  f 66.70452 1.074025  44.35490       1.422630  52.52676       2.103551  37.46673       1.931276  72.33704 1.453993  61.07201 1.581147  11.26503       2.148051 
1 1 1 10 34 7  o 13.36605 2.187247  1.878821       0.5661225 1.953583       0.8890947 1.827839       0.7341958 13.56803 3.302868  13.16406 2.868319  0.4039745      4.374493 
1 1 1 10 34 8  o 53.33120 0.9393302 28.37749       0.9878449 29.60067       1.545045  27.53174       1.284742  54.28138 1.423182  52.38102 1.226344  1.900364       1.878660 
1 1 1 10 34 9  o 20.78299 1.519567  4.304177       0.6163881 4.696585       1.003927  4.066750       0.7809068 21.50681 2.333973  20.05916 1.946510  1.447657       3.039133 
1 1 1 10 34 10 o 33.28529 1.272427  11.29964       0.8149421 10.86801       1.336147  11.55533       1.028366  32.71931 2.041832  33.85127 1.518947  -1.131962      2.544853 
1 1 1 10 34 11 o 46.48981 1.511306  21.80309       1.382075  20.81597       1.782319  23.29183       2.188815  45.25113 1.969364  47.72849 2.292986  -2.477360      3.022611 
1 1 1 10 34 12 o 32.06807 1.772753  10.64734       1.133108  10.80578       1.547823  10.46436       1.663317  32.37350 2.390571  31.76263 2.618354  0.6108685      3.545505 
1 1 1 10 34 13 o 15.05970 3.925151  2.640856       1.194122  2.640856       1.194122  ?              ?         15.05970 3.925151  ?        ?         ?              ?        
1 1 1 10 34 14 o 9.855004 4.184350  0.4824077      1.437595  0.4824077      1.437595  ?              ?         9.855004 4.184350  ?        ?         ?              ?        
1 1 1 10 35 0  o 91.77644 1.329064  84.42353       2.432602  83.07124       3.327278  85.97639       3.565501  90.99496 1.829926  92.55794 1.927955  0.000000       0.000000 
1 1 1 10 35 1  o 50.96355 0.7664804 26.00818       0.7811367 26.64274       1.110695  25.38716       1.098789  51.57907 1.076692  50.34804 1.091194  1.231033       1.532961 
1 1 1 10 35 2  o 51.20952 0.8305205 26.30198       0.8385596 26.44393       1.099015  26.10418       1.297304  51.38334 1.069427  51.03569 1.270977  0.3476524      1.661041 
1 1 1 10 35 3  o 30.14732 1.157817  9.075171       0.6756657 8.919029       0.8507981 9.341817       1.111813  29.81436 1.426826  30.48028 1.823824  -0.6659126     2.315635 
1 1 1 10 35 4  o 45.52250 0.9194334 20.79149       0.8341897 20.77681       1.231839  20.80393       1.133706  45.50147 1.353625  45.54352 1.244640  -0.4205322E-01 1.838867 
1 1 1 10 35 5  o 102.6940 1.170723  105.9175       2.401736  104.6920       3.309393  107.2812       3.491016  102.0772 1.621024  103.3107 1.689571  -1.233498      2.341446 
1 1 1 10 35 6  o 24.68207 1.414958  6.117335       0.6884465 6.266919       1.073737  6.012915       0.8971155 24.92231 2.154169  24.44183 1.835205  0.4804783      2.829915 
1 1 1 10 35 7  o 28.60134 1.208930  8.330758       0.6777811 7.697926       1.045923  8.788888       0.8899183 27.63272 1.892545  29.56995 1.504768  -1.937229      2.417861 
1 1 1 10 35 8  o 18.28679 1.786905  3.230345       0.6153060 4.789627       1.011093  2.313242       0.7754214 21.73047 2.326441  14.84309 2.712894  6.887380       3.573811 
1 1 1 10 35 9  o 41.65645 1.010366  17.35716       0.8363568 18.49086       1.270937  16.49123       1.110755  42.83651 1.483474  40.47639 1.372102  2.360123       2.020732 
1 1 1 10 35 10 o 30.95620 3.579588  11.97508       0.9279687 9.246078       3.847907  12.14360       0.9561909 27.20359 7.025414  34.70880 1.377447  -7.505203      7.159176 
1 1 1 10 35 11 o 24.53605 2.151896  6.192469       1.044626  5.734363       1.362787  6.845133       1.626635  23.49663 2.899962  25.57546 3.180071  -2.078823      4.303792 
1 1 1 10 35 12 o 23.52616 3.582098  7.353838       1.694981  3.639072       2.716063  9.723351       2.169221  17.13834 6.178957  29.91398 3.625765  -12.77564      7.164195 
1 1 1 10 35 13 o 14.90962 5.280159  2.933721       1.975512  2.933721       1.975512  ?              ?         14.90962 5.280159  ?        ?         ?              ?        
1 1 1 10 35 14 o 10.75635 4.692276  0.5752490      1.900056  0.5752490      1.900056  ?              ?         10.75635 4.692276  ?        ?         ?              ?        
1 1 1 10 36 0  o 81.64140 1.248024  66.98642       2.032633  67.73979       2.808020  66.15714       2.946102  82.13533 1.711040  81.14747 1.817304  0.000000       0.000000 
1 1 1 10 36 1  o 48.39133 0.7694172 23.44572       0.7441590 24.12694       1.076881  22.82312       1.029516  49.06243 1.097460  47.72023 1.078700  1.342201       1.538834 
1 1 1 10 36 2  o 47.27336 0.9098704 22.41650       0.8600187 21.72736       1.211630  23.11626       1.220923  46.53941 1.301725  48.00731 1.271601  -1.467899      1.819741 
1 1 1 10 36 3  o 65.08447 0.8400826 42.53667       1.090574  43.54500       1.499039  41.40292       1.589546  65.91210 1.137150  64.25684 1.236869  1.655258       1.680165 
1 1 1 10 36 4  o 65.29976 1.003797  42.82066       1.310029  44.76980       1.855826  40.88477       1.849511  66.78671 1.389368  63.81281 1.449169  2.973900       2.007594 
1 1 1 10 36 5  o 10.23154 2.491535  0.9158750      0.6230898 1.364271       0.9545256 0.5829381      0.8225039 11.59060 3.675304  8.872470 3.364984  2.718134       4.983069 
1 1 1 10 36 6  o 22.32609 1.466502  5.065898       0.6458468 4.820171       0.9850872 5.251151       0.8553271 21.82821 2.256454  22.82397 1.873747  -0.9957619     2.933004 
1 1 1 10 36 7  o 53.71709 0.9603571 29.03548       1.025153  28.63991       1.533479  29.35512       1.378451  53.37029 1.436641  54.06389 1.274836  -0.6935959     1.920714 
1 1 1 10 36 8  o 77.78300 1.066772  60.22068       1.609737  64.05422       2.652583  57.98584       2.025307  79.65160 1.665116  75.91441 1.333941  3.737198       2.133544 
1 1 1 10 36 9  o 65.68637 1.885597  45.96947       1.861618  41.95646       4.370658  46.85887       2.057597  63.23817 3.455712  68.13457 1.509951  -4.896400      3.771193 
1 1 1 10 36 10 o 20.16372 3.731802  4.751848       1.232392  4.878175       1.328438  3.971778       3.301111  21.65395 3.067426  18.67348 6.804136  2.980467       7.463603 
1 1 1 10 36 11 o 21.88172 3.028346  5.898427       1.142777  6.538578       1.349509  4.275863       2.148499  25.02798 2.696000  18.73546 5.423569  6.292522       6.056692 
1 1 1 10 36 12 f 18.29735 3.304906  4.141792       1.158501  4.299621       1.382209  3.769108       2.123983  19.46472 3.684516  17.12997 5.487617  2.334751       6.609811 
1 1 1 10 36 13 o 9.221420 4.069376  0.5282241E-01  1.466851  0.5282241E-01  1.466851  ?              ?         9.221420 4.069376  ?        ?         ?              ?        
1 1 1 10 37 0  o 68.75536 1.777575  47.84248       2.406777  48.37812       3.174761  47.11864       3.690575  69.26679 2.297234  68.24393 2.713266  0.000000       0.000000 
1 1 1 10 37 1  o 8.965302 2.107818  0.4709274      0.5081469 -0.2494150     0.6654879 1.478189       0.7869405 6.084429 2.706155  11.84618 3.232386  -5.761746      4.215637 
1 1 1 10 37 2  o 59.40822 0.8484026 35.48882       1.004478  36.81724       1.380329  33.99344       1.464497  60.60138 1.138860  58.21505 1.257834  2.386333       1.696805 
1 1 1 10 37 3  o 55.00508 0.8965721 30.08166       0.9468649 29.41158       1.177511  31.30777       1.592811  54.16914 1.086884  55.84103 1.426201  -1.671894      1.793144 
1 1 1 10 37 4  o 37.96759 0.9860075 14.54156       0.7450011 13.65416       1.087787  15.32553       1.022429  36.86199 1.475487  39.07319 1.308351  -2.211201      1.972015 
1 1 1 10 37 5  o 14.85334 2.901223  2.511344       0.8516238 2.817820       0.9818638 1.580513       1.711149  16.34993 3.114657  13.35676 4.895639  2.993170       5.802446 
1 1 1 10 37 6  o 31.33387 1.347421  10.01715       0.8321885 10.60116       1.107922  9.261087       1.260588  32.42378 1.708502  30.24396 2.084032  2.179821       2.694841 
1 1 1 10 37 7  o 55.21806 0.9304699 30.62061       1.018225  31.06494       1.552952  30.28555       1.348558  55.54759 1.397857  54.88852 1.228451  0.6590729      1.860940 
1 1 1 10 37 8  o 20.17120 3.811276  3.881621       0.8388355 5.383492       3.747241  3.802391       0.8606772 21.03670 7.289343  19.30569 2.229076  1.731009       7.622552 
1 1 1 10 37 9  o 54.66346 1.332800  30.14434       1.437499  31.44890       2.242873  29.23486       1.872697  55.60224 2.016891  53.72468 1.742865  1.877560       2.665601 
1 1 1 10 37 10 o 10.22954 3.021672  -0.1082706     0.9627547 -0.7708873     1.126406  1.688128       1.854663  7.197401 3.325442  13.26168 5.046131  -6.064282      6.043343 
1 1 1 10 37 11 o 22.38024 3.262950  5.980418       1.444355  3.923455       2.004662  8.200933       2.082834  17.64009 5.276546  27.12039 3.839979  -9.480301      6.525900 
1 1 1 10 37 12 f 31.25336 2.272713  10.28737       1.420599  10.28737       1.420599  ?              ?         31.25336 2.272713  ?        ?         ?              ?        
1 1 1 10 38 0  o 5.769922 2.663465  0.1877154E-02  0.6877050 -0.2814767E-01 0.8460984 0.6032629E-01  1.180510  5.222417 3.412730  6.317427 4.090166  0.000000       0.000000 
1 1 1 10 38 1  o 67.05516 0.8388554 45.11341       1.120141  45.03625       1.662280  45.17760       1.516038  66.99268 1.240643  67.11765 1.129389  -0.1249695     1.677711 
1 1 1 10 38 2  o 57.77245 0.9500102 33.24016       1.029573  32.73539       1.250317  34.30332       1.814578  57.13673 1.094145  58.40818 1.553359  -1.271454      1.900020 
1 1 1 10 38 3  o 48.47456 0.8429617 23.65782       0.8143380 25.19317       1.131715  22.00933       1.172672  50.11937 1.129020  46.82974 1.252059  3.289623       1.685923 
1 1 1 10 38 4  o 46.52034 0.9396352 21.58055       0.8674277 22.96318       1.327133  20.54935       1.146131  47.80213 1.388152  45.23854 1.266764  2.563591       1.879270 
1 1 1 10 38 5  o 29.23281 1.213222  8.788372       0.6953299 7.532422       1.041950  9.796770       0.9336329 27.28120 1.909648  31.18442 1.496954  -3.903227      2.426444 
1 1 1 10 38 6  o 27.28832 1.279406  7.586808       0.6904784 7.117082       1.037880  7.959783       0.9248354 26.49826 1.958393  28.07838 1.646882  -1.580112      2.558812 
1 1 1 10 38 7  o 32.09029 3.207794  11.29989       1.315008  11.17372       3.602304  11.31928       1.412484  30.84203 6.055756  33.33856 2.118394  -2.496531      6.415588 
1 1 1 10 38 8  o 43.81298 1.346683  19.46263       1.179187  20.31933       1.706333  18.67948       1.631430  44.73358 1.907218  42.89238 1.901772  1.841202       2.693366 
1 1 1 10 38 9  o 44.39974 1.604572  20.35367       1.359194  20.61508       1.694028  19.88127       2.277234  44.98497 1.882883  43.81451 2.598721  1.170464       3.209143 
1 1 1 10 38 10 o 38.99332 1.789681  16.09121       1.338020  16.71098       1.691911  15.05641       2.186196  40.26727 2.100852  37.71939 2.897974  2.547878       3.579362 
1 1 1 10 38 11 o 25.17511 2.481306  6.830240       1.156142  6.362735       1.378418  7.939448       2.123216  24.25994 2.840935  26.09027 4.068981  -1.830339      4.962612 
1 1 1 10 38 12 o 31.11584 2.246470  10.20310       1.398016  10.20310       1.398016  ?              ?         31.11584 2.246470  ?        ?         ?              ?        
1 1 1 10 39 0  o 84.64812 1.518034  72.95679       2.530418  66.98455       3.816047  77.64357       3.380510  81.45420 2.346749  87.84203 1.926260  0.000000       0.000000 
1 1 1 10 39 1  o 78.81409 1.124998  62.73882       1.630067  62.01189       2.949193  63.05857       1.955995  78.37923 1.881361  79.24895 1.234083  -0.8697205     2.249996 
1 1 1 10 39 2  o 30.44784 1.091370  9.340976       0.6639791 9.177766       0.9547693 9.493835       0.9240026 30.18486 1.581537  30.71082 1.504360  -0.5259590     2.182741 
1 1 1 10 39 3  o 23.84682 1.115465  5.500516       0.5141614 4.893425       0.6363431 6.642232       0.8726570 22.04462 1.443307  25.64902 1.701151  -3.604397      2.230930 
1 1 1 10 39 4  o 15.93012 2.739919  2.735532       0.8599548 3.077678       1.313088  2.478569       1.137948  16.77445 3.970602  15.08578 3.776632  1.688672       5.479838 
1 1 1 10 39 5  o 40.10387 1.379698  16.32490       0.9290589 16.29375       1.937417  16.33420       1.058729  39.92348 2.426413  40.28426 1.314073  -0.3607788     2.759396 
1 1 1 10 39 6  o 47.96210 1.115960  23.03465       0.9976273 23.82673       1.779644  22.67168       1.204715  48.47005 1.835819  47.45414 1.269346  1.015903       2.231921 
1 1 1 10 39 7  o 72.34982 1.139553  52.51981       1.555314  54.13362       2.708363  51.72575       1.899804  73.04540 1.853890  71.65423 1.325675  1.391174       2.279105 
1 1 1 10 39 8  o 57.69103 1.281428  33.75675       1.474159  35.05369       2.185464  32.67402       1.996834  58.67765 1.862262  56.70441 1.760740  1.973240       2.562855 
1 1 1 10 39 9  o 22.98738 2.550898  6.432966       1.019298  8.080764       1.302444  3.828723       1.637375  27.92883 2.331720  18.04594 4.537776  9.882885       5.101797 
1 1 1 10 39 10 o 10.07258 2.990937  -0.4570494E-01 0.9799426 -0.8276649     1.167696  1.816536       1.802004  7.156705 3.336873  12.98846 4.964685  -5.831757      5.981874 
1 1 1 10 39 11 o 13.30387 3.305923  1.771640       1.017630  1.173946       1.203123  3.274190       1.907592  10.77614 4.074806  15.83159 5.206964  -5.055451      6.611847 
1 1 1 10 40 0  o 36.15953 1.486324  12.81590       0.9032774 12.40482       1.025588  14.23757       1.907265  35.06352 1.468035  37.25554 2.584861  0.000000       0.000000 
1 1 1 10 40 1  f 43.83998 0.8082485 19.30690       0.7085431 19.28469       0.9923533 19.33001       1.011998  43.81610 1.132407  43.86386 1.153567  -0.4776382E-01 1.616497 
1 1 1 10 40 2  o 22.82120 1.453117  5.248044       0.6605420 5.932473       0.9802372 4.678742       0.8940021 24.17871 2.027067  21.46368 2.082592  2.715025       2.906233 
1 1 1 10 40 3  o 48.71432 0.9254390 23.93657       0.8995017 22.92526       1.299620  24.86651       1.246234  47.71141 1.361959  49.71723 1.253322  -2.005825      1.850878 
1 1 1 10 40 4  f 13.12705 2.285432  1.805378       0.6259164 2.801652       0.9302788 0.9813223      0.8460617 16.21117 2.980789  10.04293 3.465213  6.168242       4.570865 
1 1 1 10 40 5  o 46.81437 0.9548735 21.97296       0.8874361 22.99204       1.351458  21.20044       1.176667  47.74589 1.415262  45.88285 1.282251  1.863037       1.909747 
1 1 1 10 40 6  o 37.72052 1.185797  14.28416       0.8542608 14.79642       1.451466  14.01268       1.056651  38.16904 1.901365  37.27200 1.417487  0.8970413      2.371594 
1 1 1 10 40 7  f 36.24835 1.301532  13.20396       0.9153223 14.10347       1.508479  12.67978       1.151543  37.14144 2.030722  35.35526 1.628531  1.786182       2.603065 
1 1 1 10 40 8  o 37.09247 2.696233  16.68511       1.731998  10.53577       2.903568  20.08177       2.157962  30.23855 4.801103  43.94638 2.455221  -13.70783      5.392467 
1 1 1 10 40 9  o 37.20527 2.268508  15.52156       1.608043  11.06278       2.360960  19.37974       2.196202  31.51431 3.745853  42.89622 2.559901  -11.38191      4.537015 
1 1 1 10 40 10 o 8.494076 2.676822  -0.8195901E-01 0.8762619 0.1427890E-01  1.067137  -0.2811649     1.535318  8.023352 3.508125  8.964799 4.044078  -0.9414473     5.353645 
1 1 1 10 41 0  o 36.12360 1.284843  13.36698       0.8959452 13.82048       1.149553  12.66523       1.429980  36.98498 1.560077  35.26221 2.041922  0.000000       0.000000 
1 1 1 10 41 1  o 20.82823 1.208391  4.402806       0.5011322 4.884513       0.7096206 3.923569       0.7077990 21.98132 1.614145  19.67514 1.798714  2.306181       2.416782 
1 1 1 10 41 2  o 29.83007 1.055921  8.941818       0.6180900 8.775770       0.7969559 9.192451       0.9791222 29.50970 1.350329  30.15045 1.623728  -0.6407509     2.111843 
1 1 1 10 41 3  o 30.70555 1.390281  9.559340       0.8284702 9.482274       1.050104  9.686379       1.348269  30.60153 1.715771  30.80956 2.188070  -0.2080307     2.780561 
1 1 1 10 41 4  o 44.40136 1.141904  19.99002       0.9558644 19.76029       1.649302  20.10620       1.172938  44.12614 1.868849  44.67658 1.312699  -0.5504417     2.283807 
1 1 1 10 41 5  o 23.23896 1.646387  5.580210       0.7402702 5.364642       1.196070  5.714056       0.9424731 22.79419 2.623630  23.68373 1.989706  -0.8895435     3.292774 
1 1 1 10 41 6  o 22.29534 1.888703  5.208724       0.8223137 5.018653       1.296172  5.336756       1.063807  21.84903 2.966201  22.74164 2.338898  -0.8926144     3.777405 
1 1 1 10 41 7  o 28.12847 1.696109  7.829412       0.9242068 11.27547       1.483734  5.644701       1.181386  33.00965 2.247424  23.24729 2.540910  9.762363       3.392217 
1 1 1 10 41 8  o 29.15275 2.117615  9.068247       1.224641  8.726546       1.620219  9.523623       1.870408  28.62171 2.830403  29.68380 3.150553  -1.062084      4.235229 
1 1 1 10 41 9  o 19.62806 2.753863  4.752365       1.011600  5.568695       1.284318  3.418189       1.641898  22.75977 2.821465  16.49635 4.730156  6.263416       5.507726 
1 1 1 10 41 10 o 23.62530 3.807296  0.000000       0.000000  ?              ?         6.467537       1.798970  ?        ?         23.62530 3.807296  ?              ?        
1 1 1 10 42 0  o 4.163152 2.126938  -1.245288      0.7033138 -1.039381      0.8298487 -1.770303      1.325101  3.728282 2.670477  4.598021 3.311194  0.000000       0.000000 
1 1 1 10 42 1  o 39.22677 0.8272991 15.41266       0.6470807 14.67857       0.8747438 16.29984       0.9616361 38.20449 1.144818  40.24904 1.194607  -2.044548      1.654598 
1 1 1 10 42 2  o 62.93845 0.8954254 39.41895       1.103762  37.66286       1.410038  42.19770       1.773718  61.18860 1.152207  64.68829 1.370973  -3.499691      1.790851 
1 1 1 10 42 3  o 116.5978 1.405350  138.2269       3.189797  140.1085       5.149419  137.0553       4.063241  116.9901 2.200792  116.2054 1.748301  0.7846985      2.810701 
1 1 1 10 42 4  o 50.99762 1.126233  26.26725       1.078726  26.70683       1.887859  26.05414       1.314445  51.19084 1.843942  50.80441 1.293632  0.3864365      2.252466 
1 1 1 10 42 5  o 10.30884 2.622064  1.011249       0.7142611 0.5015860      1.081386  1.405673       0.9513061 9.209420 3.741655  11.40827 3.674355  -2.198846      5.244127 
1 1 1 10 42 6  o 23.52259 2.170727  5.831583       1.008895  5.297348       1.309199  6.612726       1.583089  22.28685 2.937157  24.75833 3.197083  -2.471487      4.341455 
1 1 1 10 42 7  o 12.39809 3.151353  1.087655       1.012733  0.8315584E-01  1.222356  3.286549       1.808527  8.661848 3.771152  16.13433 5.050001  -7.472479      6.302705 
1 1 1 10 42 8  o 7.099319 2.386158  -1.167449      0.8724352 -1.239659      1.087139  -1.036812      1.462237  6.345873 3.036505  7.852764 3.681661  -1.506891      4.772315 
1 1 1 10 42 9  o 25.34092 2.224524  7.076561       1.096242  6.951742       1.395808  7.277492       1.770956  25.33903 2.754266  25.34280 3.494001  -0.3776550E-02 4.449048 
1 1 1 10 43 0  o 6.089455 2.664159  0.1878365      0.7102081 0.7747223      0.8278700 -1.447891      1.382104  7.209995 3.987876  4.968914 3.533811  0.000000       0.000000 
1 1 1 10 43 1  o 30.65661 1.045799  9.485122       0.6390237 9.920712       0.9513861 9.127072       0.8625610 31.28442 1.520543  30.02880 1.436223  1.255623       2.091599 
1 1 1 10 43 2  o 48.93755 1.400700  24.14524       1.150373  23.82987       1.306959  25.22983       2.423772  48.54770 1.346057  49.32739 2.456821  -0.7796936     2.801400 
1 1 1 10 43 3  o 28.09491 1.460955  7.948241       0.8003481 8.832314       1.310524  7.422387       1.010725  29.24969 2.240236  26.94012 1.875873  2.309568       2.921910 
1 1 1 10 43 4  o 82.62535 1.341794  70.09333       2.212248  69.94038       3.236643  70.22743       3.030684  82.46642 1.962401  82.78428 1.830471  -0.3178558     2.683587 
1 1 1 10 43 5  o 53.43108 1.414024  28.91260       1.468970  27.20550       1.848371  31.83942       2.420234  51.49347 1.794762  55.36868 2.185563  -3.875202      2.828048 
1 1 1 10 43 6  o 35.73240 1.628289  13.46929       1.153741  13.35032       1.533661  13.62439       1.751158  35.67335 2.149590  35.79145 2.446336  -0.1180992     3.256577 
1 1 1 10 43 7  o 37.96867 2.330118  16.41682       1.611352  9.203072       2.253892  23.95844       2.304544  28.28909 3.983677  47.64824 2.418289  -19.35914      4.660236 
1 1 1 10 43 8  o 33.43669 1.839085  12.18979       1.179454  12.77463       1.499426  11.24063       1.910178  34.87022 2.150010  32.00317 2.984357  2.867046       3.678169 
1 1 1 10 44 0  o 10.64109 3.613974  1.844167       0.8483234 2.023206       0.8915071 0.1292411      2.759131  12.32470 4.081316  8.957486 5.965409  0.000000       0.000000 
1 1 1 10 44 1  o 76.62821 1.051258  59.75597       1.611038  59.12670       2.279889  60.38354       2.276817  76.21725 1.495651  77.03917 1.477701  -0.8219147     2.102516 
1 1 1 10 44 2  o 16.32969 2.110538  2.876472       0.6712168 2.402918       0.9103589 3.440563       0.9935789 14.65960 3.193747  17.99978 2.759976  -3.340179      4.221076 
1 1 1 10 44 3  o 59.51711 1.880538  36.43839       2.238484  36.43839       2.238484  ?              ?         59.51711 1.880538  ?        ?         ?              ?        
1 1 1 10 44 4  o 24.64439 2.017340  6.565588       0.9719115 8.400316       1.418979  4.944181       1.333940  28.09028 2.525747  21.19850 3.146307  6.891783       4.034680 
1 1 1 10 44 5  o 41.24755 1.482929  17.38118       1.207847  15.58041       1.563620  20.04556       1.901963  38.71360 2.019471  43.78149 2.172108  -5.067894      2.965858 
1 1 1 10 44 6  o 23.52293 2.142190  5.980349       0.9847310 5.691669       1.254563  6.443631       1.589306  22.98606 2.728965  24.05979 3.302827  -1.073723      4.284380 
1 1 1 10 45 0  o 50.27313 1.866638  27.16328       1.436619  27.63745       1.600522  25.19739       3.258942  52.17002 1.536890  48.37624 3.402252  0.000000       0.000000 
1 1 1 10 45 1  o 49.52774 1.289593  25.15284       1.258957  26.96593       1.980303  23.92299       1.630976  50.89036 1.945657  48.16512 1.693109  2.725235       2.579185 
1 1 1 10 45 2  o 35.94137 1.589804  13.58132       1.101058  13.59350       1.812247  13.57419       1.386251  35.71249 2.537272  36.17025 1.916286  -0.4577560     3.179607 
1 1 1 10 45 3  o 15.29926 2.861574  2.790399       0.8889046 2.695281       1.236581  2.892103       1.278677  15.03733 4.029196  15.56119 4.064479  -0.5238571     5.723147 
1 1 1 10 45 4  o 19.52820 2.406389  4.330555       0.9073166 3.515449       1.272183  5.174358       1.294384  17.27074 3.786505  21.78566 2.970726  -4.514912      4.812778 
1 1 1 10 45 5  o 38.58175 2.272900  0.000000       0.000000  ?              ?         15.72349       1.753849  ?        ?         38.58175 2.272900  ?              ?        
1 1 1 10 46 0  o 7.498732 5.207911  -0.9645687     2.555427  -0.9645687     2.555427  -0.9645687     2.555427  7.498732 5.207911  7.498732 5.207911  0.000000       0.000000 
1 1 1 10 46 1  o 31.26671 2.526707  11.75697       1.144322  9.868512       2.656780  12.18712       1.267965  28.24561 4.702997  34.28781 1.849002  -6.042198      5.053413 
1 1 1 10 46 2  f 19.49036 3.478825  4.565770       1.208154  5.844406       2.477532  4.166852       1.383844  20.22407 5.814222  18.75666 3.821480  1.467405       6.957649 
1 1 1 11 0  1  o 209.8248 3.824202  440.9432       16.03634  440.9432       16.03634  440.9432       16.03634  209.8248 3.824202  209.8248 3.824202  0.000000       0.000000 
1 1 1 11 0  2  o 198.7373 3.132890  398.0272       11.81610  403.0206       14.63762  388.6865       20.01979  200.6081 3.651013  196.8664 5.092162  0.000000       0.000000 
1 1 1 11 0  3  o 5.638865 2.315127  0.3126102      0.4611938 0.6700904      0.6132385 -0.1528348     0.6997416 6.760899 3.520886  4.516832 3.007095  0.000000       0.000000 
1 1 1 11 0  4  o 72.18008 1.421272  52.11020       2.044399  50.43783       2.790730  54.04718       3.003404  70.93355 1.970505  73.42663 2.048698  0.000000       0.000000 
1 1 1 11 0  5  o 307.2325 3.936430  945.1096       24.15965  929.0339       33.57320  962.3749       34.79326  304.5268 5.516397  309.9382 5.617054  0.000000       0.000000 
1 1 1 11 0  6  o 295.6132 3.795686  875.2087       22.42085  865.9808       31.36558  884.8507       32.06161  294.0215 5.337822  297.2050 5.397832  0.000000       0.000000 
1 1 1 11 0  7  o 118.9364 2.255560  141.8039       5.355024  141.2433       7.470253  142.3965       7.680416  118.6977 3.151675  119.1751 3.227561  0.000000       0.000000 
1 1 1 11 0  8  f 84.31106 2.409520  71.53030       4.044497  74.96072       5.709694  68.07552       5.729924  86.36363 3.316249  82.25848 3.496517  0.000000       0.000000 
1 1 1 11 0  9  o 180.7954 2.960433  333.1560       10.25799  348.1257       12.97724  308.2249       16.74734  186.3897 3.483929  175.2011 4.787368  0.000000       0.000000 
1 1 1 11 0  10 o 108.4119 1.651567  117.2204       3.552528  113.3817       4.720144  122.2357       5.395351  106.3819 2.220647  110.4420 2.445284  0.000000       0.000000 
1 1 1 11 0  11 o 197.4641 2.618981  391.1035       10.33456  395.5151       14.68563  386.7753       14.54594  198.5688 3.700739  196.3593 3.706856  0.000000       0.000000 
1 1 1 11 0  12 o 243.3938 3.197183  594.7619       15.53985  611.9788       22.51463  579.0976       21.47550  246.7454 4.565811  240.0423 4.476750  0.000000       0.000000 
1 1 1 11 0  13 o 170.1125 2.996425  284.5781       9.102392  276.7238       10.63333  306.1161       17.60838  166.0432 3.204641  174.1818 5.064043  0.000000       0.000000 
1 1 1 11 0  14 o 35.12342 3.769346  15.64126       1.761167  17.71241       2.038104  9.535631       3.499340  41.83557 2.453422  28.41127 7.128296  0.000000       0.000000 
1 1 1 11 0  15 o 57.65108 2.237831  32.26086       2.276799  30.72421       2.638865  36.73651       4.503570  55.21128 2.399556  60.09089 3.778053  0.000000       0.000000 
1 1 1 11 0  16 o 17.02575 6.699767  4.327479       3.433253  1.481960       6.378635  5.488069       4.073676  15.24647 9.729271  18.80504 9.213512  0.000000       0.000000 
1 1 1 11 0  17 o 7.751330 3.914103  -1.974950      1.826767  -1.433257      1.999340  -4.712679      4.494746  6.558588 4.559278  8.944073 6.363473  0.000000       0.000000 
1 1 1 11 0  18 f 16.01868 6.355645  3.631519       2.162598  3.745613       2.238600  2.036314       8.370546  15.73294 6.882515  16.30441 10.68681  0.000000       0.000000 
1 1 1 11 0  19 o 84.62263 3.315248  73.60958       5.592193  73.60958       5.592193  73.60958       5.592193  84.62263 3.315248  84.62263 3.315248  0.000000       0.000000 
1 1 1 11 0  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 11 0  21 o 9.037851 4.301674  -0.4248403     2.138043  1.777653       3.202961  -2.194983      2.871432  10.87944 6.919498  7.196263 5.112550  0.000000       0.000000 
1 1 1 11 1  0  o 101.3148 1.956338  102.7768       3.960824  102.7768       3.960824  102.7768       3.960824  101.3148 1.956338  101.3148 1.956338  0.000000       0.000000 
1 1 1 11 1  1  o 297.5645 2.908602  888.0431       17.18277  873.8994       25.80767  899.3051       23.02921  295.4089 4.368128  299.7201 3.841786  -4.311249      5.817204 
1 1 1 11 1  2  o 34.22802 1.324163  14.01191       0.7452224 5.925736       1.174213  19.46563       0.9643219 24.33798 2.412307  44.11806 1.092888  -19.78008      2.648325 
1 1 1 11 1  3  o 306.1737 2.766461  937.8448       16.93352  922.2901       23.54782  954.5026       24.36850  303.5485 3.878757  308.7989 3.945691  -5.250397      5.532923 
1 1 1 11 1  4  o 136.0302 2.582326  0.000000       0.000000  ?              ?         185.1149       7.025484  ?        ?         136.0302 2.582326  ?              ?        
1 1 1 11 1  5  o 206.8453 2.040111  427.4505       8.343274  424.1882       10.97888  431.9098       12.83591  205.9192 2.665823  207.7714 3.088949  -1.852219      4.080223 
1 1 1 11 1  6  o 394.7062 3.572654  1559.949       28.20207  1567.057       40.07677  1552.976       39.69348  395.5956 5.065372  393.8170 5.039586  1.778595       7.145307 
1 1 1 11 1  7  o 264.3124 3.390026  699.7966       17.91939  704.8065       25.51568  694.9211       25.17151  265.2443 4.809846  263.3806 4.778543  1.863617       6.780052 
1 1 1 11 1  8  o 109.4826 1.281259  119.7317       2.803049  124.0650       4.069873  115.8213       3.866185  111.3640 1.827284  107.6012 1.796534  3.762802       2.562519 
1 1 1 11 1  9  o 125.8037 1.360234  156.7837       3.360105  166.4303       5.349499  150.4980       4.318235  128.9615 2.074068  122.6458 1.760449  6.315651       2.720467 
1 1 1 11 1  10 o 64.46162 1.104076  41.82893       1.413333  38.91941       2.080977  44.32010       1.925567  62.36572 1.668366  66.55753 1.446544  -4.191811      2.208152 
1 1 1 11 1  11 o 72.17340 1.051173  51.98827       1.515312  48.84835       2.084455  55.50731       2.206716  69.86819 1.491706  74.47861 1.481442  -4.610428      2.102346 
1 1 1 11 1  12 o 36.26731 1.912996  13.19054       1.244323  13.19366       2.355920  13.18933       1.465394  36.24695 3.249817  36.28768 2.019134  -0.4072571E-01 3.825992 
1 1 1 11 1  13 o 88.70219 1.305336  78.92721       2.279539  79.45821       2.977949  78.17574       3.542583  89.07671 1.671564  88.32767 2.005364  0.7490311      2.610673 
1 1 1 11 1  14 o 26.66568 2.089827  7.105105       1.108357  6.124859       1.510881  8.247272       1.630899  24.68101 3.060816  28.65036 2.846211  -3.969347      4.179655 
1 1 1 11 1  15 o 32.66227 2.054284  10.75000       1.339990  10.51432       1.935276  10.96704       1.857199  32.31126 2.994738  33.01328 2.812806  -0.7020149     4.108569 
1 1 1 11 1  16 o 100.0458 1.606719  100.7941       3.105994  100.9326       3.918752  100.5601       5.093926  100.2227 1.955022  99.86882 2.550309  0.3539047      3.213438 
1 1 1 11 1  17 o 43.93333 1.822014  19.55231       1.600568  19.10162       2.266181  20.00090       2.260918  43.42094 2.609549  44.44571 2.543461  -1.024761      3.644027 
1 1 1 11 1  18 o 18.51072 3.911142  3.835549       1.558334  3.723271       2.187946  3.951144       2.220040  18.25880 5.522787  18.76263 5.539581  -0.5038319     7.822284 
1 1 1 11 1  19 o 22.70215 3.881094  6.125241       1.779347  4.401009       2.583889  7.680345       2.453893  19.30123 6.035233  26.10308 4.881344  -6.801851      7.762188 
1 1 1 11 1  20 o 93.34882 3.431094  94.05121       6.405771  94.05121       6.405771  ?              ?         93.34882 3.431094  ?        ?         ?              ?        
1 1 1 11 1  21 o 15.40942 3.806356  3.120592       1.480071  2.260542       2.102251  3.965885       2.084140  13.71659 5.333974  17.10225 5.431583  -3.385658      7.612711 
1 1 1 11 2  0  o 161.2877 2.959794  260.4853       9.540388  260.4853       9.540388  260.4853       9.540388  161.2877 2.959794  161.2877 2.959794  0.000000       0.000000 
1 1 1 11 2  1  f 116.2364 1.265484  135.1128       2.941476  133.5959       4.117288  136.6941       4.203811  115.5704 1.781291  116.9025 1.797999  -1.332153      2.530967 
1 1 1 11 2  2  o 358.4808 3.751907  1276.020       26.71182  1382.036       40.78514  1196.386       35.34803  371.3790 5.491040  345.5826 5.114266  25.79639       7.503815 
1 1 1 11 2  3  o 186.3711 1.699353  347.3656       6.332794  352.0533       9.072415  342.9111       8.843804  187.5966 2.418066  185.1456 2.388338  2.450958       3.398706 
1 1 1 11 2  4  o 80.89738 0.8903981 65.59196       1.436171  63.35172       2.093804  67.58240       1.973626  79.58974 1.315373  82.20503 1.200429  -2.615288      1.780796 
1 1 1 11 2  5  o 336.0804 3.277808  1133.246       21.89683  1154.453       29.53490  1107.361       32.62943  339.6024 4.348453  332.5583 4.905820  7.044098       6.555617 
1 1 1 11 2  6  o 415.2283 3.750998  1726.597       31.14876  1737.320       44.32658  1716.137       43.78050  416.4998 5.321320  413.9567 5.288054  2.543152       7.501997 
1 1 1 11 2  7  o 436.6129 4.267623  1910.110       36.83628  1922.001       56.63136  1901.390       48.49797  437.6984 6.469222  435.5274 5.567729  2.170990       8.535247 
1 1 1 11 2  8  o 252.6000 2.313239  638.8282       11.68640  640.0666       16.56466  637.6009       16.48972  252.8434 3.275676  252.3567 3.267146  0.4866791      4.626478 
1 1 1 11 2  9  o 35.71880 1.265100  12.74199       0.9027727 13.58801       1.306149  11.96816       1.249183  36.85212 1.772148  34.58549 1.805935  2.266632       2.530200 
1 1 1 11 2  10 o 131.2310 1.318179  172.3497       3.459626  172.9509       4.913800  171.7587       4.871770  131.4577 1.868967  131.0043 1.859393  0.4533386      2.636357 
1 1 1 11 2  11 o 91.32673 1.108255  83.41305       2.023535  81.40369       2.815995  85.55840       2.909729  90.19052 1.561137  92.46294 1.573457  -2.272415      2.216510 
1 1 1 11 2  12 o 115.5847 1.376261  132.6079       3.107408  128.4743       3.959549  139.2359       5.013858  113.2775 1.747721  117.8919 2.126464  -4.614418      2.752522 
1 1 1 11 2  13 o 81.36018 1.174812  66.26866       1.910367  65.82377       2.649354  66.75052       2.757205  81.07765 1.633838  81.64270 1.688581  -0.5650482     2.349623 
1 1 1 11 2  14 o 72.48694 1.226063  52.63768       1.777252  51.57664       2.508748  53.70663       2.518105  71.75256 1.748194  73.22131 1.719517  -1.468742      2.452126 
1 1 1 11 2  15 f 84.82814 1.273140  72.14854       2.159737  71.67339       3.070323  72.61389       3.038583  84.54984 1.815689  85.10645 1.785166  -0.5566101     2.546280 
1 1 1 11 2  16 o 33.15518 2.135785  11.08323       1.412104  9.959595       1.940570  12.34782       2.058694  31.36587 3.093442  34.94449 2.945664  -3.578621      4.271571 
1 1 1 11 2  17 o 43.29719 1.824536  19.01296       1.572278  18.71339       2.330807  19.26310       2.129834  42.95480 2.713093  43.63957 2.440256  -0.6847725     3.649071 
1 1 1 11 2  18 o 9.593538 3.127766  -1.728487      1.449205  -0.2281305     2.030423  -3.286541      2.069096  10.96941 4.817293  8.217669 3.990661  2.751740       6.255532 
1 1 1 11 2  19 o 50.70397 2.757386  26.54290       2.796208  26.54290       2.796208  ?              ?         50.70397 2.757386  ?        ?         ?              ?        
1 1 1 11 2  20 o 14.76736 3.853513  2.471134       1.527000  2.952740       1.971973  1.749866       2.413255  15.70455 5.294103  13.83016 5.600957  1.874393       7.707026 
1 1 1 11 2  21 o 13.63101 3.760101  2.209197       1.505837  2.721663       2.017792  1.565028       2.262266  14.53659 5.317385  12.72544 5.317785  1.811146       7.520201 
1 1 1 11 3  0  o 207.4410 3.131141  415.6773       10.68750  404.4357       11.99891  458.8365       23.51073  201.0068 2.986177  213.8752 5.504446  0.000000       0.000000 
1 1 1 11 3  1  o 135.5711 1.623711  183.4739       4.304066  185.7037       6.869895  182.0330       5.522193  136.2425 2.521200  134.8996 2.046779  1.342911       3.247423 
1 1 1 11 3  2  o 252.7690 2.470309  640.2659       12.38683  646.1097       16.53885  632.8003       18.69365  254.0978 3.254426  251.4402 3.717315  2.657578       4.940619 
1 1 1 11 3  3  o 181.4359 1.791919  329.6912       6.445690  332.1923       8.585495  326.4605       9.757780  182.2302 2.355673  180.6415 2.700869  1.588715       3.583837 
1 1 1 11 3  4  o 610.8291 5.515423  3744.299       67.37888  3734.802       95.02361  3753.903       95.55488  610.0533 7.788139  611.6048 7.811816  -1.551453      11.03085 
1 1 1 11 3  5  o 531.2004 5.539411  2830.485       58.84560  2852.479       83.88946  2809.179       82.56679  533.2248 7.866238  529.1761 7.801446  4.048645       11.07882 
1 1 1 11 3  6  o 84.70300 1.260654  69.75888       2.076107  80.10769       3.447170  63.86860       2.600670  89.49390 1.925925  79.91209 1.627207  9.581802       2.521307 
1 1 1 11 3  7  o 178.2193 2.353536  299.9326       7.990079  377.2437       14.13441  263.6251       9.686233  194.1287 3.640473  162.3098 2.983871  31.81891       4.707073 
1 1 1 11 3  8  o 188.6426 1.902399  356.7613       7.117022  360.9797       9.500074  351.3655       10.74437  189.9264 2.500989  187.3589 2.867322  2.567444       3.804797 
1 1 1 11 3  9  o 114.7325 1.303267  130.7511       2.924747  127.2777       3.739457  136.2235       4.693762  112.7907 1.657697  116.6742 2.011482  -3.883453      2.606534 
1 1 1 11 3  10 o 56.64153 1.132046  32.20456       1.271842  31.25712       1.910540  32.95856       1.704377  55.88860 1.709239  57.39446 1.484792  -1.505856      2.264091 
1 1 1 11 3  11 o 35.36571 1.440313  12.56035       1.010854  10.64799       1.415536  14.55042       1.444015  32.60753 2.170567  38.12389 1.893845  -5.516365      2.880626 
1 1 1 11 3  12 o 50.86025 1.192600  25.87911       1.212689  26.75529       1.740787  25.05298       1.690329  51.69616 1.683672  50.02435 1.689507  1.671814       2.385201 
1 1 1 11 3  13 o 35.52233 2.182822  12.25470       1.370612  11.80114       1.586655  13.58833       2.720708  34.30724 2.312420  36.73742 3.702912  -2.430183      4.365644 
1 1 1 11 3  14 o 21.61954 2.841522  4.958848       1.174317  3.933114       1.776423  5.755011       1.565056  19.32528 4.646411  23.91379 3.272287  -4.588507      5.683045 
1 1 1 11 3  15 o 71.09956 1.664979  50.68077       2.168048  51.00859       3.968231  50.54128       2.588540  71.20058 2.786657  70.99855 1.822953  0.2020264      3.329957 
1 1 1 11 3  16 o 37.70691 1.963525  14.18435       1.459182  13.37508       1.886458  15.38974       2.302304  36.40962 2.590604  39.00419 2.951355  -2.594566      3.927051 
1 1 1 11 3  17 o 75.75221 1.393145  57.82786       2.110159  56.94622       3.001768  58.68918       2.966969  75.17368 1.996555  76.33074 1.943496  -1.157059      2.786289 
1 1 1 11 3  18 o 30.34395 2.458286  9.507208       1.486867  10.57128       2.203635  8.617903       2.014559  31.89982 3.453991  28.78808 3.498946  3.111746       4.916572 
1 1 1 11 3  19 o 15.91145 4.048223  2.491906       1.728137  1.039568       2.441037  3.951209       2.446883  13.39811 5.556540  18.42479 5.888744  -5.026680      8.096447 
1 1 1 11 3  20 o 11.51257 3.586151  0.2108048      1.603408  0.1765405      2.290219  0.2437460      2.245563  11.51604 5.083025  11.50909 5.060117  0.6951332E-02  7.172303 
1 1 1 11 3  21 o 15.62372 4.052022  3.264410       1.897264  0.4645244      3.004533  5.121306       2.446812  12.31101 5.594365  18.93644 5.863326  -6.625433      8.104043 
1 1 1 11 4  0  o 53.19643 1.229449  27.81998       1.233123  26.71534       1.500448  30.11859       2.164425  51.62349 1.455819  54.76938 1.981609  0.000000       0.000000 
1 1 1 11 4  1  o 165.0731 1.743334  272.3087       5.750991  279.7254       8.336873  265.5753       7.943626  167.2145 2.492869  162.9318 2.437716  4.282684       3.486668 
1 1 1 11 4  2  o 254.8891 2.820002  653.3886       13.63829  660.0985       16.85712  640.6740       23.20475  256.8345 3.281709  252.9436 4.586941  3.890915       5.640004 
1 1 1 11 4  3  o 228.1339 2.232783  520.9735       10.09050  519.2556       15.35366  522.2797       13.38773  227.7930 3.370090  228.4747 2.929806  -0.6816559     4.465565 
1 1 1 11 4  4  o 231.8507 2.435461  537.8375       11.29183  533.3961       15.81922  542.4513       16.12323  230.8758 3.425915  232.8256 3.462511  -1.949783      4.870921 
1 1 1 11 4  5  o 193.6968 1.782218  375.2816       6.903904  372.6567       9.708911  377.9665       9.819214  193.0118 2.515108  194.3818 2.525755  -1.369934      3.564436 
1 1 1 11 4  6  o 364.6467 3.559277  1333.684       25.75404  1314.381       38.78524  1348.907       34.44352  362.2486 5.353402  367.0448 4.692005  -4.796265      7.118555 
1 1 1 11 4  7  o 153.0161 1.449240  234.1922       4.434594  235.5497       6.328809  232.8828       6.215648  153.4514 2.062154  152.5808 2.036838  0.8705902      2.898480 
1 1 1 11 4  8  o 140.2556 1.361165  196.4563       3.813408  203.4403       5.565309  190.2750       5.235715  142.6004 1.951365  137.9109 1.898224  4.689575       2.722330 
1 1 1 11 4  9  o 231.3829 2.127843  535.9923       9.843696  527.4315       13.70989  545.1017       14.14236  229.4794 2.987172  233.2864 3.031116  -3.806976      4.255685 
1 1 1 11 4  10 o 134.0987 1.327648  179.9794       3.560684  180.3253       5.048332  179.6370       5.022899  134.2267 1.880524  133.9707 1.874626  0.2560730      2.655296 
1 1 1 11 4  11 o 69.61861 1.273331  48.96527       1.686518  47.03874       2.837873  50.01721       2.097004  68.53874 2.070269  70.69846 1.483062  -2.159721      2.546662 
1 1 1 11 4  12 o 74.01050 1.195781  54.80037       1.742111  54.62272       2.269347  55.05528       2.718459  73.87202 1.535999  74.14897 1.833107  -0.2769547     2.391563 
1 1 1 11 4  13 o 22.80036 2.390582  5.226771       1.088821  4.888383       1.525203  5.578455       1.554877  22.04494 3.459303  23.55577 3.300417  -1.510828      4.781164 
1 1 1 11 4  14 o 140.2825 1.578373  196.7699       4.356930  200.7732       6.831666  194.0253       5.656593  141.4456 2.414945  139.1194 2.032999  2.326141       3.156746 
1 1 1 11 4  15 o 57.22029 1.354792  32.79760       1.547825  30.21506       2.150664  35.57259       2.229367  54.88261 1.959331  59.55798 1.871594  -4.675369      2.709584 
1 1 1 11 4  16 o 13.91296 3.559384  1.578493       1.302871  0.8086941      1.787655  2.450660       1.902807  12.14751 4.861323  15.67842 5.200424  -3.530912      7.118769 
1 1 1 11 4  17 o 20.48161 3.464568  4.555094       1.397992  4.563258       1.898345  4.545420       2.066455  20.53937 4.717840  20.42386 5.074929  0.1155090      6.929135 
1 1 1 11 4  18 o 23.83362 3.207301  6.239871       1.471094  6.357575       2.037240  6.111625       2.126512  24.13586 4.381908  23.53138 4.684656  0.6044769      6.414602 
1 1 1 11 4  19 f 46.74451 2.153234  22.54540       1.991767  21.62020       2.611660  23.83161       3.079328  45.71280 2.856596  47.77621 3.222659  -2.063408      4.306468 
1 1 1 11 4  20 o 19.34019 3.665204  4.919233       1.651759  7.110697       2.161818  1.845442       2.560290  24.63553 4.559120  14.04485 5.740149  10.59068       7.330409 
1 1 1 11 4  21 f 17.26970 4.100384  4.484613       1.795300  2.644915       3.172521  5.351278       2.177494  14.62817 6.213651  19.91123 5.351928  -5.283062      8.200768 
1 1 1 11 5  0  o 128.0623 2.065718  164.4652       5.013802  164.8203       6.185574  163.7849       8.561081  128.3019 2.412458  127.8227 3.353926  0.000000       0.000000 
1 1 1 11 5  1  o 68.75984 0.8874860 47.56048       1.164187  48.22326       1.449105  46.35403       1.955099  69.44049 1.043415  68.07919 1.435900  1.361305       1.774972 
1 1 1 11 5  2  o 276.5308 2.582199  765.6639       13.83462  766.6672       17.51927  764.0014       22.54961  276.8004 3.164603  276.2611 4.081213  0.5393066      5.164399 
1 1 1 11 5  3  o 121.3174 1.225583  147.1429       2.945230  147.6582       4.490130  146.7537       3.901906  121.5023 1.847756  121.1325 1.610593  0.3697281      2.451165 
1 1 1 11 5  4  o 234.1563 2.129660  548.2553       9.968883  538.7184       13.84750  558.5153       14.36288  232.0449 2.983797  236.2678 3.039534  -4.222931      4.259321 
1 1 1 11 5  5  o 272.5294 3.199010  742.7341       17.05721  739.8581       21.93273  747.1361       27.13400  271.8914 4.033362  273.1674 4.966552  -1.276001      6.398019 
1 1 1 11 5  6  o 333.8307 3.269193  1115.495       21.58502  1118.584       33.10233  1113.209       28.47030  334.2004 4.952466  333.4611 4.268909  0.7393799      6.538387 
1 1 1 11 5  7  o 219.6339 2.181271  482.3812       9.474648  480.3477       12.48749  485.1400       14.54496  219.1005 2.849719  220.1673 3.303161  -1.066833      4.362542 
1 1 1 11 5  8  o 305.0632 2.773266  931.4579       16.90757  910.2620       23.36753  954.7468       24.49406  301.4311 3.876099  308.6954 3.967351  -7.264252      5.546532 
1 1 1 11 5  9  o 159.1651 1.516839  253.5331       4.828453  252.0157       6.801284  255.0751       6.855971  158.6851 2.143013  159.6451 2.147253  -0.9600372     3.033678 
1 1 1 11 5  10 o 64.23576 1.039527  41.29563       1.334819  40.91236       1.913417  41.65897       1.863029  63.94472 1.496149  64.52680 1.443609  -0.5820808     2.079055 
1 1 1 11 5  11 o 101.6569 1.168581  103.4008       2.375049  104.5117       3.411620  102.3560       3.308410  102.1857 1.669323  101.1281 1.635752  1.057602       2.337161 
1 1 1 11 5  12 o 36.26976 1.495046  13.20336       1.077999  15.07247       1.541008  11.41216       1.508552  38.79204 1.986243  33.74748 2.235059  5.044559       2.990093 
1 1 1 11 5  13 o 14.80865 3.098253  2.134467       1.079621  0.6965082      1.559892  3.456609       1.495755  11.46047 4.556532  18.15684 4.199371  -6.696366      6.196507 
1 1 1 11 5  14 o 62.10307 1.281756  38.53585       1.589474  40.63397       2.329697  36.70866       2.174075  63.67887 1.829254  60.52728 1.795947  3.151585       2.563512 
1 1 1 11 5  15 o 56.13515 1.432673  31.59480       1.606067  29.25535       2.237378  34.08179       2.306859  53.98869 2.072080  58.28160 1.979063  -4.292904      2.865346 
1 1 1 11 5  16 o 34.92853 1.933159  12.33645       1.350178  12.29152       1.889171  12.38336       1.930378  34.86704 2.709106  34.99002 2.758469  -0.1229782     3.866317 
1 1 1 11 5  17 o 65.14752 1.833058  43.61919       2.218132  44.73793       2.699778  41.29539       3.890998  66.61716 2.026338  63.67788 3.055219  2.939281       3.666116 
1 1 1 11 5  18 o 20.90588 4.112631  5.483375       1.751050  2.375208       4.014804  6.213519       1.945881  17.54357 7.182055  24.26820 4.009118  -6.724630      8.225263 
1 1 1 11 5  19 o 51.59709 1.929641  27.47386       1.990199  27.00840       2.845332  27.91971       2.784778  51.13805 2.782011  52.05614 2.674783  -0.9180870     3.859281 
1 1 1 11 5  20 o 21.56142 3.682943  6.785651       1.898587  9.402747       2.305758  1.274976       3.345849  28.97473 3.978913  14.14811 6.198752  14.82662       7.365886 
1 1 1 11 5  21 o 20.34537 6.730083  6.643699       3.186822  6.643699       3.186822  ?              ?         20.34537 6.730083  ?        ?         ?              ?        
1 1 1 11 6  0  o 43.84021 1.158815  19.27331       0.9691650 19.20416       1.205878  19.39946       1.628757  43.75595 1.380984  43.92446 1.861260  0.000000       0.000000 
1 1 1 11 6  1  o 123.2227 1.184536  151.9937       2.833482  152.4010       3.600113  151.3308       4.593210  123.4425 1.458215  123.0030 1.867113  0.4394836      2.369072 
1 1 1 11 6  2  o 151.8460 1.509918  231.2952       4.551278  236.4196       6.113713  224.9249       6.816433  153.7408 1.988318  149.9512 2.272883  3.789581       3.019836 
1 1 1 11 6  3  o 260.2172 2.732809  677.6942       14.22196  674.2991       20.01013  681.1598       20.21724  259.5593 3.854636  260.8752 3.874888  -1.315918      5.465618 
1 1 1 11 6  4  o 153.9310 2.021638  225.8166       5.973357  277.0345       10.34367  200.1892       7.316720  166.3996 3.108080  141.4624 2.586101  24.93726       4.043276 
1 1 1 11 6  5  o 163.1106 1.518993  266.1089       4.955234  265.2509       6.990459  266.9756       7.025188  162.8463 2.146336  163.3748 2.150022  -0.5285034     3.037985 
1 1 1 11 6  6  o 271.2331 3.026025  733.0243       15.38154  726.4709       18.68731  746.7911       27.08518  269.4207 3.468054  273.0456 4.959829  -3.624908      6.052049 
1 1 1 11 6  7  f 111.1302 1.139813  123.4812       2.531578  124.6401       3.656613  122.4144       3.508371  111.6304 1.637822  110.6299 1.585634  1.000458       2.279626 
1 1 1 11 6  8  f 148.4945 1.746104  223.8681       4.973962  208.9570       8.152235  232.7107       6.277896  144.4810 2.821213  152.5079 2.058220  -8.026871      3.492207 
1 1 1 11 6  9  o 134.5033 1.414402  181.3197       3.787321  184.1038       5.137954  178.0069       5.604578  135.6407 1.893957  133.3658 2.101205  2.274887       2.828804 
1 1 1 11 6  10 o 113.0231 1.306682  126.1454       2.872881  120.8786       3.626330  135.0226       4.707907  109.9071 1.649725  116.1392 2.026839  -6.232040      2.613363 
1 1 1 11 6  11 o 89.44991 1.105953  80.09034       1.978196  78.74075       2.806478  81.42298       2.788788  88.70004 1.582005  90.19978 1.545895  -1.499741      2.211907 
1 1 1 11 6  12 f 102.7369 1.181764  105.5885       2.426540  107.8015       3.510344  103.5634       3.358014  103.7655 1.691479  101.7083 1.650807  2.057297       2.363528 
1 1 1 11 6  13 o 104.1247 1.352353  108.5923       2.815545  109.4850       4.034347  107.7446       3.931218  104.5401 1.929569  103.7092 1.895308  0.8308945      2.704705 
1 1 1 11 6  14 o 102.3006 1.262027  104.3039       2.573291  111.5479       3.838105  98.38870       3.468296  105.5060 1.818904  99.09522 1.749981  6.410751       2.524054 
1 1 1 11 6  15 o 51.90873 1.760651  28.12037       1.759787  33.60825       2.363026  21.28688       2.636860  57.85849 2.042073  45.95897 2.868711  11.89952       3.521302 
1 1 1 11 6  16 o 39.70183 1.749081  15.92127       1.388732  16.18767       1.969621  15.65792       1.958356  40.03426 2.459920  39.36940 2.487155  0.6648560      3.498163 
1 1 1 11 6  17 o 28.03595 3.717246  10.04962       1.651549  11.41370       1.892163  5.686028       3.384240  33.51204 2.823109  22.55986 6.877625  10.95218       7.434492 
1 1 1 11 6  18 o 47.74683 1.765858  23.29109       1.686121  23.06881       2.393008  23.51026       2.376151  47.51205 2.518317  47.98161 2.476105  -0.4695587     3.531716 
1 1 1 11 6  19 o 21.80995 3.634726  5.454390       1.558134  5.251999       2.123788  5.690315       2.292995  21.41492 5.037320  22.20498 5.241216  -0.7900562     7.269452 
1 1 1 11 6  20 o 15.22611 3.936335  2.819097       1.567143  3.012527       2.192191  2.616926       2.241171  15.58699 5.557945  14.86522 5.575676  0.7217712      7.872669 
1 1 1 11 6  21 f 11.94691 5.404593  0.4920148      2.761396  0.4920148      2.761396  ?              ?         11.94691 5.404593  ?        ?         ?              ?        
1 1 1 11 7  0  o 188.7545 2.835920  348.9569       8.987326  342.4456       10.19132  371.7333       19.06075  184.9695 2.756234  192.5395 4.957109  0.000000       0.000000 
1 1 1 11 7  1  o 376.8803 3.676712  1425.589       27.53081  1448.868       37.04176  1396.858       41.15045  380.3631 4.869264  373.3976 5.510273  6.965485       7.353424 
1 1 1 11 7  2  o 120.1061 1.219923  144.1015       2.885172  143.2688       3.758819  145.2955       4.501328  119.6861 1.570282  120.5260 1.867368  -0.8398895     2.439846 
1 1 1 11 7  3  f 61.97106 0.8266354 38.46008       0.9893937 38.61218       1.247912  38.20264       1.623471  62.13690 1.004163  61.80522 1.313377  0.3316765      1.653271 
1 1 1 11 7  4  o 232.3565 2.696692  539.5697       12.48633  605.8473       18.03209  478.5159       17.30690  246.0529 3.664271  218.6601 3.957489  27.39278       5.393385 
1 1 1 11 7  5  o 258.6696 2.349123  669.4766       12.15286  670.5953       17.22212  668.3671       17.15156  258.8846 3.326216  258.4545 3.318102  0.4300842      4.698246 
1 1 1 11 7  6  o 275.9684 2.715176  763.8428       14.87219  774.3668       19.92022  750.5895       22.35456  278.1400 3.580969  273.7969 4.082325  4.343109       5.430352 
1 1 1 11 7  7  o 177.9649 2.355124  312.1945       8.303662  283.4112       10.86980  352.5312       12.86771  168.2699 3.229869  187.6598 3.428467  -19.38988      4.710248 
1 1 1 11 7  8  o 98.52149 1.421203  98.59689       2.758090  83.94171       4.051628  111.2530       3.765163  91.58928 2.211846  105.4537 1.785221  -13.86443      2.842407 
1 1 1 11 7  9  o 64.81580 1.038488  41.99046       1.345583  40.40817       1.872715  43.67920       1.934683  63.55457 1.473312  66.07704 1.463960  -2.522476      2.076976 
1 1 1 11 7  10 o 40.80068 1.490063  16.82612       1.163040  17.23765       1.456668  16.10245       1.931656  41.50238 1.754921  40.09898 2.408610  1.403404       2.980126 
1 1 1 11 7  11 o 122.4172 1.505404  150.0872       3.685724  150.7697       5.221349  149.4092       5.203498  122.6947 2.127781  122.1397 2.130143  0.5550385      3.010807 
1 1 1 11 7  12 o 148.4219 1.683506  220.8338       4.997376  220.6116       7.070707  221.0556       7.064013  148.3469 2.383166  148.4969 2.378506  -0.1499329     3.367012 
1 1 1 11 7  13 o 57.91247 1.300286  33.55659       1.505160  35.04618       2.170239  32.17603       2.089304  59.14959 1.834534  56.67534 1.843221  2.474251       2.600573 
1 1 1 11 7  14 o 33.18890 3.668899  10.73027       2.364410  13.21747       3.966787  9.359689       2.944668  36.01025 5.507858  30.36755 4.848380  5.642708       7.337799 
1 1 1 11 7  15 o 35.21628 1.919277  12.54658       1.333230  15.26519       1.918570  10.00780       1.854029  38.94385 2.463252  31.48871 2.943957  7.455139       3.838554 
1 1 1 11 7  16 o 91.89476 1.428939  85.04104       2.625726  83.02702       3.673053  87.14590       3.754976  90.78175 2.023013  93.00777 2.018636  -2.226021      2.857879 
1 1 1 11 7  17 o 40.07284 1.877170  16.30312       1.501127  16.31205       2.056315  16.29292       2.196434  40.10483 2.563676  40.04085 2.742742  0.6398010E-01  3.754340 
1 1 1 11 7  18 o 57.75204 1.721328  34.03620       1.986958  33.94037       2.760089  34.13929       2.862684  57.68762 2.392272  57.81646 2.475666  -0.1288338     3.442657 
1 1 1 11 7  19 o 35.36497 2.528100  13.43541       1.745222  14.70727       2.312662  11.75304       2.659826  37.58578 3.076512  33.14417 4.012509  4.441605       5.056200 
1 1 1 11 7  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 11 7  21 o 38.15327 4.122357  0.000000       0.000000  ?              ?         17.25734       3.145628  ?        ?         38.15327 4.122357  ?              ?        
1 1 1 11 8  0  o 192.1924 3.501316  369.1721       13.40419  386.6352       19.83226  354.4861       18.18718  196.3599 5.057409  188.0249 4.843496  0.000000       0.000000 
1 1 1 11 8  1  o 313.1492 3.265114  981.8704       20.44930  983.1514       28.95991  980.5967       28.87961  313.3526 4.620978  312.9458 4.614155  0.4067993      6.530227 
1 1 1 11 8  2  o 299.2509 3.495614  899.2318       20.58525  910.8640       26.90861  882.8187       31.96353  301.6301 4.460531  296.8716 5.383393  4.758484       6.991227 
1 1 1 11 8  3  o 67.80792 1.801776  45.98741       2.443494  45.98741       2.443494  ?              ?         67.80792 1.801776  ?        ?         ?              ?        
1 1 1 11 8  4  o 185.5586 1.850701  342.2213       6.734694  333.5608       8.657453  355.4940       10.71756  182.6104 2.370471  188.5068 2.842753  -5.896362      3.701402 
1 1 1 11 8  5  o 94.90133 1.289944  90.50913       2.423847  86.79942       3.655525  93.41984       3.238001  93.15625 1.962039  96.64641 1.675179  -3.490158      2.579888 
1 1 1 11 8  6  o 332.1413 3.008165  1104.662       19.98190  1098.173       28.10455  1111.295       28.41536  331.1562 4.243397  333.1264 4.264952  -1.970215      6.016331 
1 1 1 11 8  7  o 348.6259 3.412041  1220.765       23.61922  1197.257       35.41507  1239.598       31.69836  345.5432 5.124551  351.7086 4.506339  -6.165497      6.824083 
1 1 1 11 8  8  o 38.04960 1.172216  14.55074       0.8765694 14.11075       1.362355  14.86158       1.145077  37.55492 1.813817  38.54428 1.485404  -0.9893608     2.344431 
1 1 1 11 8  9  o 109.7760 1.228912  120.4512       2.680857  119.4693       3.586905  121.6939       4.035169  109.2732 1.641256  110.2788 1.829530  -1.005623      2.457825 
1 1 1 11 8  10 o 83.95001 1.308062  70.44418       2.190570  71.77839       3.228784  69.30628       2.981802  84.68331 1.906388  83.21671 1.791589  1.466606       2.616124 
1 1 1 11 8  11 o 48.81857 1.162147  23.74414       1.131554  25.35829       1.678334  22.39893       1.532155  50.33190 1.667266  47.30523 1.619434  3.026669       2.324295 
1 1 1 11 8  12 o 48.34816 1.366397  23.41688       1.317548  23.40411       1.936880  23.42787       1.797505  48.33275 2.003693  48.36357 1.858325  -0.3081894E-01 2.732793 
1 1 1 11 8  13 o 38.99328 1.610608  15.26808       1.253611  16.35257       1.771955  14.18133       1.773794  40.38540 2.193807  37.60116 2.358696  2.784237       3.221217 
1 1 1 11 8  14 o 34.41683 2.421088  11.71927       1.547395  11.37071       1.856443  12.51266       2.800823  33.63851 2.759402  35.19514 3.978991  -1.556633      4.842175 
1 1 1 11 8  15 o 47.12815 1.714545  22.32197       1.614149  23.26812       2.354009  21.48231       2.217595  48.06561 2.448746  46.19069 2.400479  1.874920       3.429090 
1 1 1 11 8  16 o 67.75061 1.400506  45.97097       1.889340  49.11642       2.837920  43.46705       2.532027  69.80606 2.032717  65.69516 1.927104  4.110901       2.801012 
1 1 1 11 8  17 o 11.72971 3.363183  0.7107808      1.196574  0.6785482      1.506094  0.7659494      1.970383  11.07831 4.450157  12.38111 5.043818  -1.302802      6.726366 
1 1 1 11 8  18 o 24.29472 3.308178  6.246453       1.559229  4.533043       2.034883  8.683130       2.426653  20.02205 5.073173  28.56740 4.247243  -8.545349      6.616355 
1 1 1 11 8  19 f 22.32730 3.419370  5.708848       1.512575  6.799620       2.075157  4.472442       2.209352  25.12708 4.129324  19.52753 5.451334  5.599552       6.838740 
1 1 1 11 8  20 o 16.29676 4.198912  3.449100       1.802621  2.570981       2.972460  3.959906       2.267081  15.16160 6.188829  17.43191 5.676429  -2.270308      8.397824 
1 1 1 11 9  0  o 359.5154 4.598695  1295.377       33.04179  1296.444       46.78609  1294.315       46.67041  359.6626 6.508925  359.3682 6.498143  0.000000       0.000000 
1 1 1 11 9  1  o 215.0191 2.014040  463.1037       8.403939  464.8543       10.67531  460.2508       13.62821  215.5664 2.476107  214.4717 3.177157  1.094711       4.028080 
1 1 1 11 9  2  o 429.2014 4.569738  1859.927       35.84470  1880.069       42.87279  1813.148       65.33598  433.2989 4.947254  425.1039 7.684707  8.194916       9.139477 
1 1 1 11 9  3  o 46.60927 1.984682  21.72875       1.850092  21.72875       1.850092  ?              ?         46.60927 1.984682  ?        ?         ?              ?        
1 1 1 11 9  4  o 143.1136 1.766682  202.9712       4.882634  197.7810       6.114590  212.1042       8.111148  140.6178 2.174188  145.6094 2.785242  -4.991608      3.533365 
1 1 1 11 9  5  o 183.5446 2.223172  309.2026       7.347858  277.5957       8.503110  402.3931       14.60065  166.5772 2.552303  200.5121 3.640842  -33.93486      4.446345 
1 1 1 11 9  6  o 334.5772 3.272267  1121.526       21.67959  1119.209       33.04962  1123.276       28.72282  334.2354 4.944064  334.9190 4.288025  -0.6836243     6.544534 
1 1 1 11 9  7  o 68.47220 1.093565  44.21141       1.399033  54.43062       2.573762  39.92553       1.666784  73.76411 1.744590  63.18029 1.319070  10.58382       2.187130 
1 1 1 11 9  8  o 97.27105 1.081107  94.63526       2.102917  92.46436       2.953140  96.86852       2.995254  96.13939 1.535864  98.40271 1.521937  -2.263321      2.162214 
1 1 1 11 9  9  o 82.23607 1.168561  66.96980       1.853374  70.26121       3.091210  65.12259       2.315768  83.79138 1.844587  80.68075 1.435143  3.110634       2.337121 
1 1 1 11 9  10 o 113.3157 1.305791  128.5331       2.925411  128.5833       3.856778  128.4649       4.489173  113.3498 1.701273  113.2816 1.981422  0.6817627E-01  2.611583 
1 1 1 11 9  11 o 74.67358 1.065733  55.73811       1.587998  56.82653       2.335562  54.80236       2.165595  75.34880 1.549834  73.99835 1.463272  1.350449       2.131467 
1 1 1 11 9  12 o 122.2483 1.485348  149.7662       3.630949  150.2252       5.188848  149.3259       5.082672  122.4294 2.119118  122.0672 2.081916  0.3622513      2.970696 
1 1 1 11 9  13 o 31.40348 2.036008  10.07317       1.257376  8.614757       1.862457  11.29459       1.704430  29.26346 3.182222  33.54350 2.540626  -4.280039      4.072017 
1 1 1 11 9  14 o 165.7871 1.804345  275.4070       5.894035  272.2889       7.681082  279.8720       9.191689  164.7087 2.331717  166.8655 2.754221  -2.156799      3.608689 
1 1 1 11 9  15 o 86.61761 1.358116  74.51025       2.307032  79.62551       3.691339  71.23149       2.955321  88.99667 2.073864  84.23856 1.754138  4.758102       2.716231 
1 1 1 11 9  16 o 60.32401 1.482893  36.58752       1.774466  37.47771       2.700982  35.91155       2.353665  60.93895 2.216138  59.70907 1.970944  1.229874       2.965786 
1 1 1 11 9  17 f 35.17003 2.825043  11.10757       1.730517  16.58416       3.702170  9.576423       1.957535  39.75019 4.656796  30.58988 3.199645  9.160315       5.650086 
1 1 1 11 9  18 o 11.90795 3.543643  0.5280871      1.425410  0.7765964      1.841941  0.1570833      2.250577  11.89314 4.866073  11.92276 5.152763  -0.2962494E-01 7.087287 
1 1 1 11 9  19 o 27.45370 3.064683  8.219056       1.674650  8.228101       2.265449  8.208159       2.486595  27.58703 4.106004  27.32037 4.550809  0.2666588      6.129366 
1 1 1 11 9  20 o 27.14451 3.763558  9.550503       1.971593  6.259866       2.879215  12.45583       2.705403  21.21000 6.319419  33.07901 4.089304  -11.86901      7.527115 
1 1 1 11 10 0  o 477.9362 6.107236  2287.917       58.26788  2225.566       80.12312  2357.909       84.88978  471.0493 8.510954  484.8231 8.761106  0.000000       0.000000 
1 1 1 11 10 1  o 320.6446 3.130969  1027.119       19.81726  1016.248       25.94699  1042.338       30.70059  318.6396 4.071527  322.6495 4.757576  -4.009949      6.261937 
1 1 1 11 10 2  o 192.7028 2.799798  367.1573       8.489803  364.4139       9.424307  378.9692       19.55505  190.8653 2.468838  194.5403 5.025965  -3.675049      5.599597 
1 1 1 11 10 3  o 345.0162 4.417530  1192.695       30.48195  1189.438       42.97064  1195.994       43.24664  344.5433 6.235883  345.4891 6.258756  -0.9458008     8.835059 
1 1 1 11 10 4  o 379.1794 3.959957  1439.350       30.01726  1413.816       41.70481  1466.797       43.23836  375.6977 5.550314  382.6611 5.649694  -6.963379      7.919913 
1 1 1 11 10 5  o 212.5953 1.944730  452.0635       8.266462  458.6671       11.86200  445.8284       11.52631  214.1033 2.770157  211.0873 2.730225  3.016052       3.889460 
1 1 1 11 10 6  o 226.8398 2.073862  514.6621       9.404783  523.5904       13.53678  506.3313       13.07594  228.7392 2.958998  224.9405 2.906533  3.798706       4.147723 
1 1 1 11 10 7  o 151.5789 1.865274  230.9405       5.585227  223.3687       8.521403  236.6432       7.395190  149.3805 2.852248  153.7774 2.404511  -4.396927      3.730548 
1 1 1 11 10 8  o 65.92471 0.9535454 43.34227       1.249773  44.64650       1.884566  42.31842       1.669757  66.80629 1.410470  65.04314 1.283577  1.763153       1.907091 
1 1 1 11 10 9  o 215.6807 2.151204  465.9241       9.175293  468.1938       14.08502  464.2509       12.09319  216.1012 3.258894  215.2601 2.808973  0.8411560      4.302408 
1 1 1 11 10 10 o 169.4810 1.606691  287.6635       5.445642  289.3900       7.758841  285.9873       7.645023  169.9810 2.282268  168.9810 2.262095  0.9999390      3.213382 
1 1 1 11 10 11 o 100.8918 1.155643  101.8770       2.330285  102.4744       3.363093  101.3252       3.231864  101.1745 1.662026  100.6092 1.606148  0.5652847      2.311286 
1 1 1 11 10 12 o 67.44152 1.117453  45.51482       1.506503  43.53628       2.104974  47.59240       2.157012  65.93900 1.596152  68.94404 1.564321  -3.005035      2.234905 
1 1 1 11 10 13 o 55.80313 1.624849  30.52359       1.648312  32.94971       3.107404  29.57366       1.944411  57.27640 2.712639  54.32986 1.789450  2.946541       3.249699 
1 1 1 11 10 14 o 67.18732 1.400625  45.31236       1.859779  45.52015       2.451983  45.03090       2.853749  67.38436 1.819401  66.99029 2.129972  0.3940735      2.801250 
1 1 1 11 10 15 o 71.35381 1.398409  51.24479       1.990494  52.62926       2.741518  49.70130       2.894691  72.38883 1.893606  70.31877 2.058264  2.070061       2.796818 
1 1 1 11 10 16 o 11.57267 3.299963  0.4016027E-01  1.300503  -1.604904      1.795569  1.855389       1.886151  8.838392 4.127512  14.30694 5.150017  -5.468552      6.599927 
1 1 1 11 10 17 o 14.91230 3.683083  2.174613       1.356236  2.412950       1.841346  1.891995       2.005118  15.35338 5.115746  14.47121 5.299957  0.8821764      7.366166 
1 1 1 11 10 18 o 13.52604 3.724574  1.504807       1.431567  1.453983       1.856963  1.579261       2.247590  13.09130 5.029416  13.96077 5.494978  -0.8694649     7.449148 
1 1 1 11 10 19 f 24.65918 3.302978  6.985175       1.569224  7.766719       2.102212  6.001682       2.358223  26.80888 3.920738  22.50948 5.316622  4.299400       6.605956 
1 1 1 11 10 20 o 25.33384 3.940186  9.197381       1.968796  6.015545       3.249036  11.04366       2.474940  19.70779 6.791478  30.95988 3.997010  -11.25209      7.880372 
1 1 1 11 11 0  o 163.8911 2.594029  269.9991       8.061303  266.2363       13.71787  271.9840       9.963105  162.9660 4.215062  164.8162 3.024764  0.000000       0.000000 
1 1 1 11 11 1  o 79.94930 0.9633844 63.41806       1.401099  62.71921       1.660908  65.14255       2.609063  79.19318 1.048643  80.70542 1.616411  -1.512238      1.926769 
1 1 1 11 11 2  o 187.0076 2.201619  351.8135       8.183955  372.9996       11.19756  327.5192       11.99084  193.0908 2.899558  180.9245 3.313771  12.16629       4.403239 
1 1 1 11 11 3  o 178.6375 1.906530  319.2036       6.811080  321.5515       9.701792  316.9218       9.564325  179.2849 2.705691  177.9901 2.686759  1.294876       3.813061 
1 1 1 11 11 4  o 239.8634 2.524918  574.8979       12.09781  593.3224       17.64469  558.5531       16.61911  243.4815 3.623415  236.2453 3.517343  7.236221       5.049835 
1 1 1 11 11 5  o 337.9503 3.540080  1144.300       23.92732  1146.378       33.89812  1142.236       33.77889  338.2556 5.010726  337.6451 5.002129  0.6105347      7.080160 
1 1 1 11 11 6  o 452.9275 4.097638  2058.195       37.11682  2045.695       52.17840  2071.000       52.80950  451.5399 5.777829  454.3150 5.811992  -2.775085      8.195276 
1 1 1 11 11 7  o 251.0163 2.646531  630.6665       13.27640  647.0573       19.23396  615.7500       18.34864  254.1230 3.784380  247.9097 3.700672  6.213303       5.293062 
1 1 1 11 11 8  o 157.4897 2.520555  245.2959       6.597938  254.5891       14.12836  242.7039       7.461555  159.2717 4.435304  155.7077 2.396014  3.563980       5.041111 
1 1 1 11 11 9  o 48.87263 1.453755  24.03387       1.342377  23.53295       2.303086  24.29161       1.652010  48.47623 2.375479  49.26903 1.676519  -0.7928047     2.907511 
1 1 1 11 11 10 o 39.32619 1.222808  15.43265       0.9583247 16.01591       1.427019  14.95353       1.293368  39.99972 1.783786  38.65266 1.673065  1.347061       2.445616 
1 1 1 11 11 11 o 102.9604 1.270902  105.8978       2.577237  104.7431       3.355487  107.5589       4.024607  102.2887 1.640203  103.6320 1.941778  -1.343262      2.541804 
1 1 1 11 11 12 o 82.49951 1.117116  68.16352       1.842178  67.61359       2.644364  68.68205       2.567790  82.17421 1.608999  82.82481 1.550133  -0.6505966     2.234231 
1 1 1 11 11 13 o 90.27585 1.500695  81.50248       2.578472  81.03665       3.185260  82.38801       4.391747  89.93842 1.770801  90.61328 2.423346  -0.6748657     3.001390 
1 1 1 11 11 14 o 78.95847 1.298160  62.50421       2.049334  60.30748       2.880208  64.75669       2.916524  77.55108 1.856975  80.36585 1.814530  -2.814774      2.596319 
1 1 1 11 11 15 o 73.86955 1.396307  54.97044       2.052715  56.54960       2.792296  53.11349       3.027958  75.04617 1.860386  72.69293 2.082705  2.353233       2.792614 
1 1 1 11 11 16 f 24.90561 2.744892  6.431263       1.328674  5.514667       1.822294  7.471609       1.941415  22.79619 4.150488  27.01502 3.593214  -4.218836      5.489785 
1 1 1 11 11 17 o 62.45148 1.534182  39.09876       1.893685  37.31155       2.471192  41.64125       2.947470  60.78063 2.032878  64.12232 2.298319  -3.341694      3.068365 
1 1 1 11 11 18 o 15.05540 4.340351  1.813733       1.642355  2.029377       1.760537  0.3673792      4.559464  14.09831 4.985425  16.01248 7.106345  -1.914173      8.680702 
1 1 1 11 11 19 o 13.42336 3.730258  1.306506       1.637413  2.870947       2.090574  -1.176335      2.633664  15.79691 5.447393  11.04982 5.097569  4.747087       7.460516 
1 1 1 11 11 20 o 14.47502 4.412428  1.861117       2.472858  -0.9845313     3.410526  5.015419       3.590727  11.61023 5.492639  17.33981 6.907169  -5.729576      8.824856 
1 1 1 11 12 0  o 198.5847 3.630716  393.4659       14.34457  417.0305       21.43919  374.3665       19.30137  203.9386 5.264058  193.2307 5.001810  0.000000       0.000000 
1 1 1 11 12 1  o 58.54990 0.8714930 34.41293       0.9931184 34.85815       1.270542  33.71370       1.592256  59.03906 1.076018  58.06075 1.371199  0.9783134      1.742986 
1 1 1 11 12 2  o 102.2925 1.287284  104.2867       2.570346  102.9951       3.284107  106.3288       4.129423  101.4797 1.618110  103.1053 2.002528  -1.625572      2.574568 
1 1 1 11 12 3  o 126.5348 1.470860  162.1490       3.590820  168.2339       4.564241  152.2656       5.816988  129.6934 1.759627  123.3762 2.357420  6.317268       2.941720 
1 1 1 11 12 4  o 233.1974 2.464589  544.0931       11.49092  552.4092       16.50730  536.2748       16.00555  234.9238 3.513331  231.4710 3.457355  3.452744       4.929178 
1 1 1 11 12 5  o 243.6558 2.874079  594.3321       13.72236  595.0182       21.70337  593.8752       17.71201  243.7417 4.452127  243.5700 3.635917  0.1716309      5.748159 
1 1 1 11 12 6  o 140.5518 1.677087  190.3150       4.624209  241.0650       7.456027  158.5924       5.894875  155.2104 2.401910  125.8932 2.341221  29.31722       3.354175 
1 1 1 11 12 7  o 185.2075 1.719451  342.8948       6.362420  352.7476       9.256668  334.0718       8.759540  187.7235 2.465506  182.6914 2.397359  5.032089       3.438902 
1 1 1 11 12 8  o 39.39700 1.169349  15.47330       0.9172548 14.97122       1.231835  16.09815       1.374200  38.68304 1.592215  40.11095 1.712998  -1.427914      2.338699 
1 1 1 11 12 9  o 91.96783 1.101165  84.68161       2.005400  84.27374       3.054927  84.99047       2.658372  91.76918 1.664463  92.16649 1.442158  -0.3973083     2.202330 
1 1 1 11 12 10 o 190.2694 1.782235  362.7236       6.780653  365.8814       9.706395  359.7137       9.476326  191.0750 2.539944  189.4639 2.500827  1.611099       3.564471 
1 1 1 11 12 11 o 95.48346 1.311833  91.12543       2.488801  92.81258       3.755414  89.80408       3.323433  96.26279 1.950606  94.70412 1.754640  1.558678       2.623666 
1 1 1 11 12 12 f 71.29433 1.242904  51.00154       1.738992  50.39963       2.728733  51.41320       2.256600  70.92886 1.923570  71.65978 1.574524  -0.7309189     2.485809 
1 1 1 11 12 13 o 44.08155 1.470813  19.43001       1.294629  21.00959       1.882882  18.01362       1.782965  45.77751 2.056558  42.38560 2.103268  3.391911       2.941626 
1 1 1 11 12 14 o 50.35926 1.490735  25.09618       1.488279  28.12946       2.298234  22.90550       1.953117  52.93813 2.170680  47.78040 2.043848  5.157734       2.981470 
1 1 1 11 12 15 o 80.58430 1.301376  65.22015       2.097186  65.74477       2.952199  64.68572       2.979732  80.91444 1.824272  80.25417 1.856434  0.6602783      2.602751 
1 1 1 11 12 16 o 29.96365 3.137290  8.461309       1.655446  11.22077       3.413839  7.612929       1.892896  32.64989 5.227949  27.27741 3.469713  5.372480       6.274581 
1 1 1 11 12 17 o 23.57156 3.124364  6.197237       1.405226  8.064195       1.929909  4.090469       2.050114  27.94909 3.452544  19.19403 5.208315  8.755058       6.248729 
1 1 1 11 12 18 o 15.47247 4.407259  1.956176       1.705846  1.993305       1.860639  1.760471       4.271750  14.11712 5.111762  16.82781 7.180922  -2.710690      8.814519 
1 1 1 11 12 19 o 20.77645 4.825263  5.937668       2.293448  4.316104       4.702876  6.443642       2.627003  18.77079 7.743623  22.78212 5.759250  -4.011326      9.650526 
1 1 1 11 12 20 o 14.53607 4.408165  1.986391       2.359093  0.1453438      3.192075  4.202214       3.501936  12.35336 5.663300  16.71877 6.756826  -4.365408      8.816329 
1 1 1 11 13 0  o 249.6963 4.532162  625.3538       22.59957  628.7305       32.11117  622.0396       31.81217  250.3640 6.422262  249.0287 6.396603  0.000000       0.000000 
1 1 1 11 13 1  f 107.6880 1.330416  115.0359       2.775182  112.2817       3.492190  119.7563       4.571775  105.9554 1.647953  109.4205 2.089085  -3.465126      2.660832 
1 1 1 11 13 2  o 138.9006 1.590571  193.7960       4.206360  195.6552       5.217762  190.3447       7.109000  139.8626 1.865318  137.9387 2.576870  1.923904       3.181142 
1 1 1 11 13 3  o 161.9946 1.941199  261.6962       6.138662  258.6393       7.845675  266.5218       9.857452  160.7880 2.439757  163.2011 3.020033  -2.413071      3.882398 
1 1 1 11 13 4  o 125.4832 1.597069  157.3647       3.922730  156.7623       5.048375  158.2826       6.231840  125.1853 2.016360  125.7810 2.477258  -0.5956192     3.194138 
1 1 1 11 13 5  o 234.0067 2.757446  550.4086       12.71963  536.0886       19.59337  560.8395       16.72239  231.3356 4.234837  236.6779 3.532733  -5.342300      5.514893 
1 1 1 11 13 6  o 276.4952 2.722518  763.3387       14.82991  751.2512       19.29820  780.7712       23.17546  273.8734 3.523196  279.1170 4.151567  -5.243530      5.445036 
1 1 1 11 13 7  o 288.7830 2.627672  835.8508       15.17471  827.5869       21.26075  844.4323       21.66553  287.3313 3.699692  290.2346 3.732416  -2.903320      5.255345 
1 1 1 11 13 8  o 207.3309 2.320436  437.1387       9.310238  457.8625       11.92291  404.7576       14.90368  213.7889 2.788477  200.8729 3.709729  12.91603       4.640872 
1 1 1 11 13 9  o 21.39546 1.858436  4.610948       0.7908461 4.250736       1.149724  4.934441       1.089551  20.59550 2.791202  22.19542 2.454449  -1.599922      3.716871 
1 1 1 11 13 10 o 105.0606 1.219278  110.9044       2.544240  106.7120       3.787927  114.3505       3.434221  103.2374 1.834571  106.8839 1.606520  -3.646477      2.438557 
1 1 1 11 13 11 f 86.95119 1.268165  74.01380       2.098100  81.16286       3.641665  70.46174       2.566945  90.00594 2.023014  83.89644 1.529829  6.109497       2.536329 
1 1 1 11 13 12 o 275.8417 2.951874  767.6234       16.28376  771.2670       23.19358  764.0815       22.86732  276.4755 4.194509  275.2079 4.154554  1.267639       5.903747 
1 1 1 11 13 13 o 11.42538 3.008500  0.3695272      1.101048  -1.671190      1.615837  2.138396       1.504367  8.239767 3.864375  14.61099 4.612038  -6.371222      6.016999 
1 1 1 11 13 14 o 46.74547 1.452360  21.89700       1.356233  20.49380       1.877504  23.42816       1.961242  45.18011 2.077799  48.31083 2.029816  -3.130718      2.904720 
1 1 1 11 13 15 o 58.48919 1.687914  33.40578       1.816483  31.81923       2.155012  37.29953       3.376029  56.25457 1.915411  60.72381 2.779823  -4.469246      3.375828 
1 1 1 11 13 16 o 23.24452 2.967840  5.678936       1.349079  5.885490       1.880867  5.460072       1.936103  23.90395 3.934219  22.58509 4.444573  1.318857       5.935681 
1 1 1 11 13 17 o 36.73233 1.970906  13.78022       1.442587  12.21971       1.983790  15.53149       2.101552  34.50448 2.874684  38.96019 2.697050  -4.455711      3.941813 
1 1 1 11 13 18 o 55.68983 1.747341  31.70640       1.909695  31.22007       2.466039  32.43495       3.018332  55.28988 2.230100  56.08979 2.690625  -0.7999191     3.494683 
1 1 1 11 13 19 o 30.58136 4.500747  0.000000       0.000000  ?              ?         10.57195       2.752779  ?        ?         30.58136 4.500747  ?              ?        
1 1 1 11 13 20 o 12.10533 3.975729  -1.020944      2.426176  1.297030       3.300850  -3.744757      3.578165  13.64194 6.051372  10.56871 5.158158  3.073234       7.951459 
1 1 1 11 14 0  o 61.84716 1.562455  38.25726       1.922179  36.51086       2.605586  40.34257       2.847198  60.30330 2.166509  63.39103 2.251954  0.000000       0.000000 
1 1 1 11 14 1  o 158.3069 1.572517  251.0888       4.946607  254.3244       6.652071  247.0864       7.398415  159.4526 2.085908  157.1611 2.353767  2.291519       3.145033 
1 1 1 11 14 2  f 301.4212 3.349901  906.6442       18.93980  900.2835       23.04065  919.8976       33.25903  299.8830 3.841608  302.9594 5.489025  -3.076447      6.699802 
1 1 1 11 14 3  o 144.5037 1.903636  207.5853       5.473852  196.4051       7.311725  221.8414       8.256481  140.1079 2.609319  148.8994 2.772503  -8.791473      3.807272 
1 1 1 11 14 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 11 14 5  o 50.66146 1.222865  25.48058       1.218258  26.70999       1.925665  24.66017       1.573075  51.67121 1.863383  49.65171 1.584109  2.019501       2.445730 
1 1 1 11 14 6  o 191.3771 2.914352  368.9659       9.731014  363.5795       19.16839  370.8360       11.29467  190.3096 5.036105  192.4446 2.934526  -2.134964      5.828705 
1 1 1 11 14 7  o 301.0547 2.738258  908.7836       16.48623  914.9385       23.47744  902.7959       23.15597  302.0573 3.886255  300.0522 3.858658  2.005127       5.476515 
1 1 1 11 14 8  o 213.5737 1.969365  456.9494       8.410947  461.7769       12.01519  452.3104       11.77810  214.6776 2.798428  212.4697 2.771713  2.207886       3.938729 
1 1 1 11 14 9  o 71.90588 0.9769571 51.75045       1.403308  51.40762       2.031196  52.06352       1.941027  71.67687 1.416912  72.13488 1.345415  -0.4580078     1.953914 
1 1 1 11 14 10 o 93.15392 1.080047  86.79382       2.009456  88.00183       2.928030  85.71832       2.762765  93.76426 1.561378  92.54356 1.492684  1.220695       2.160094 
1 1 1 11 14 11 o 126.8112 1.759814  163.0379       4.415485  143.2078       6.453422  180.4923       6.054526  119.4483 2.701344  134.1741 2.256220  -14.72575      3.519629 
1 1 1 11 14 12 o 55.76972 1.300060  31.25210       1.443607  30.11135       2.121826  32.23521       1.969780  54.81356 1.935494  56.72588 1.736227  -1.912323      2.600119 
1 1 1 11 14 13 o 37.31290 1.802052  13.99688       1.333179  14.10421       1.776470  13.85851       2.017185  37.48744 2.369421  37.13837 2.715770  0.3490715      3.604103 
1 1 1 11 14 14 o 50.27410 1.436026  25.47218       1.439392  26.77605       1.993969  24.05342       2.079968  51.63308 1.930903  48.91511 2.126099  2.717972       2.872052 
1 1 1 11 14 15 o 76.98795 1.511052  59.29899       2.284564  57.38585       2.941825  62.20578       3.626188  75.49000 1.948486  78.48591 2.310088  -2.995911      3.022103 
1 1 1 11 14 16 o 37.39824 1.960710  14.14183       1.458743  13.57566       1.949315  14.86245       2.199154  36.57430 2.664869  38.22217 2.876804  -1.647869      3.921419 
1 1 1 11 14 17 o 13.44335 3.604199  1.570309       1.324331  1.595346       1.742802  1.536097       2.037254  13.26187 4.928172  13.62484 5.260621  -0.3629713     7.208399 
1 1 1 11 14 18 o 31.01752 2.606617  9.891057       1.584903  8.823132       2.013347  11.63110       2.569972  28.97209 3.474632  33.06296 3.886482  -4.090870      5.213234 
1 1 1 11 14 19 o 14.72368 5.798843  0.000000       0.000000  ?              ?         2.323656       2.504477  ?        ?         14.72368 5.798843  ?              ?        
1 1 1 11 14 20 o 15.23984 4.548881  2.870679       2.408523  1.582976       3.296285  4.345635       3.527821  13.68485 6.061730  16.79483 6.784150  -3.109980      9.097761 
1 1 1 11 15 0  o 131.0624 2.464007  172.2008       6.447883  171.1828       9.037677  173.2562       9.201909  130.6691 3.463617  131.4557 3.505522  0.000000       0.000000 
1 1 1 11 15 1  o 369.3109 3.598310  1370.231       26.43907  1405.521       35.87973  1328.300       39.10970  374.5700 4.789456  364.0517 5.371448  10.51828       7.196620 
1 1 1 11 15 2  o 472.9044 5.227843  2254.946       46.91753  2275.429       57.99479  2216.149       79.81685  476.3415 6.087523  469.4672 8.500791  6.874268       10.45569 
1 1 1 11 15 3  o 383.7329 4.237142  1486.349       30.98560  1509.063       38.54082  1444.833       52.10535  388.0796 4.965582  379.3863 6.867058  8.693237       8.474284 
1 1 1 11 15 4  o 388.6308 4.315352  1514.598       31.56538  1510.871       38.57455  1522.152       54.91559  388.1744 4.968714  389.0872 7.056978  -0.9127502     8.630704 
1 1 1 11 15 5  o 114.8018 1.903329  0.000000       0.000000  ?              ?         131.8567       4.370110  ?        ?         114.8018 1.903329  ?              ?        
1 1 1 11 15 6  o 70.85159 1.123350  50.22888       1.591589  49.45618       2.257207  50.99293       2.244540  70.30927 1.605199  71.39392 1.571940  -1.084648      2.246700 
1 1 1 11 15 7  o 303.6814 3.379008  929.7286       19.46526  936.6377       24.04029  916.5760       33.16886  305.5557 3.933864  301.8071 5.495043  3.748627       6.758016 
1 1 1 11 15 8  o 87.90269 1.112326  77.01875       1.924057  75.69795       2.496233  78.95203       3.020041  86.98232 1.434909  88.82307 1.700032  -1.840744      2.224651 
1 1 1 11 15 9  o 118.2925 1.321966  140.0243       3.077492  140.4609       4.804520  139.7205       4.007547  118.4370 2.028303  118.1481 1.695984  0.2888184      2.643931 
1 1 1 11 15 10 o 27.40612 1.889899  7.433404       1.005281  7.140377       1.264942  7.935753       1.656227  26.69114 2.369592  28.12111 2.944811  -1.429968      3.779799 
1 1 1 11 15 11 o 66.28859 1.466609  42.27429       1.675974  47.54046       3.469118  40.67097       1.914177  68.83958 2.519712  63.73760 1.501607  5.101974       2.933219 
1 1 1 11 15 12 o 159.0679 1.995346  254.9181       6.285131  259.5176       8.365499  248.9569       9.523746  160.7756 2.601608  157.3602 3.026097  3.415375       3.990693 
1 1 1 11 15 13 o 89.91348 1.249616  81.06618       2.244852  80.27001       3.239973  81.80125       3.113220  89.48353 1.810374  90.34344 1.722992  -0.8599091     2.499231 
1 1 1 11 15 14 f 49.89633 1.487436  24.79905       1.460143  23.80414       1.884844  26.29216       2.309042  48.67720 1.936064  51.11546 2.258653  -2.438267      2.974871 
1 1 1 11 15 15 o 30.00524 3.711211  9.935970       1.775466  9.044325       3.749212  10.19373       2.015827  28.38358 6.703440  31.62690 3.186888  -3.243317      7.422423 
1 1 1 11 15 16 o 18.72706 3.620044  3.837383       1.396525  3.566988       1.960807  4.115740       1.989473  18.08407 5.163939  19.37005 5.074702  -1.285980      7.240088 
1 1 1 11 15 17 o 14.00113 3.598303  1.833021       1.354775  2.634172       1.797950  0.7806056      2.060696  15.59452 5.054241  12.40774 5.123065  3.186776       7.196607 
1 1 1 11 15 18 o 25.72650 4.732897  8.141028       2.225857  7.688819       4.861629  8.260961       2.503682  23.92761 8.301651  27.52539 4.547949  -3.597786      9.465794 
1 1 1 11 15 19 o 37.26260 3.321213  11.09180       1.977693  5.914744       2.211140  31.79885       4.422157  21.75746 5.154025  52.76775 4.190207  -31.01030      6.642425 
1 1 1 11 15 20 o 15.69226 4.604213  3.535215       2.462672  1.959554       3.720449  4.763969       3.285460  14.15257 6.343546  17.23196 6.674919  -3.079391      9.208426 
1 1 1 11 16 0  o 108.3465 1.814125  115.4186       3.600065  112.2564       4.277471  123.0987       6.666193  105.8850 2.021510  110.8079 3.012921  0.000000       0.000000 
1 1 1 11 16 1  o 239.5710 2.172517  574.0422       10.40475  584.5815       14.98777  564.2378       14.45572  241.6907 3.100610  237.4512 3.043934  4.239487       4.345034 
1 1 1 11 16 2  o 394.5727 4.224593  1559.677       30.07529  1557.054       35.54127  1566.292       56.44193  394.2500 4.507453  394.8954 7.146441  -0.6453857     8.449186 
1 1 1 11 16 3  o 121.7423 1.427924  148.6513       3.322708  149.5591       4.136737  147.0007       5.577980  122.2754 1.691565  121.2091 2.300973  1.066307       2.855849 
1 1 1 11 16 4  o 43.86453 1.285203  19.08045       1.122389  21.63263       1.675779  17.00415       1.511497  46.50154 1.801853  41.22752 1.833117  5.274029       2.570407 
1 1 1 11 16 5  o 148.4934 1.813122  221.5339       5.311110  215.7352       8.160462  225.7951       6.995486  146.7877 2.779681  150.1990 2.328738  -3.411301      3.626245 
1 1 1 11 16 6  o 171.4680 2.106235  293.3235       7.022575  299.4590       11.40290  289.5744       8.913521  172.8751 3.298016  170.0609 2.620684  2.814163       4.212470 
1 1 1 11 16 7  o 51.52523 1.054558  27.50542       1.044332  22.37879       1.626014  31.10503       1.362500  47.28889 1.719235  55.76157 1.221719  -8.472675      2.109115 
1 1 1 11 16 8  o 96.01503 1.166775  92.43690       2.209474  93.34833       2.901177  91.17827       3.409299  96.58599 1.501862  95.44408 1.786019  1.141914       2.333550 
1 1 1 11 16 9  o 116.2121 1.186701  135.0765       2.756062  137.9871       3.991864  132.4252       3.809825  117.4057 1.700029  115.0184 1.656181  2.387375       2.373402 
1 1 1 11 16 10 o 90.76513 1.245475  80.97742       2.164253  87.65364       3.696109  77.49403       2.669819  93.54380 1.975603  87.98646 1.517176  5.557343       2.490950 
1 1 1 11 16 11 o 60.23359 1.204933  36.29276       1.448839  35.71994       1.982380  36.94956       2.122749  59.72615 1.659558  60.74104 1.747376  -1.014893      2.409867 
1 1 1 11 16 12 o 76.74506 1.197718  58.99495       1.838312  58.41740       2.587174  59.58389       2.612544  76.36571 1.693937  77.12440 1.693721  -0.7586899     2.395436 
1 1 1 11 16 13 o 83.91006 1.210974  70.49587       2.026420  71.56262       2.991015  69.59078       2.755082  84.48952 1.770050  83.33061 1.653103  1.158913       2.421947 
1 1 1 11 16 14 o 32.98113 1.910274  11.09405       1.245534  12.48666       1.718210  9.551851       1.808129  35.21284 2.439749  30.74941 2.940103  4.463432       3.820547 
1 1 1 11 16 15 o 85.79269 1.535597  74.25774       2.632712  73.48093       3.789028  74.98285       3.660719  85.34247 2.219896  86.24291 2.122331  -0.9004440     3.071193 
1 1 1 11 16 16 o 57.82731 1.562450  33.80592       1.803228  33.96599       2.639815  33.66589       2.469040  57.93535 2.278242  57.71927 2.138835  0.2160797      3.124900 
1 1 1 11 16 17 f 18.82594 3.792557  3.716504       1.443951  2.876289       1.766175  5.410119       2.507528  16.09771 4.980929  21.55417 5.720516  -5.456463      7.585114 
1 1 1 11 16 18 o 25.96544 4.660538  8.944038       2.261774  6.753614       4.887900  9.540833       2.551353  22.34917 8.263524  29.58172 4.312382  -7.232548      9.321076 
1 1 1 11 16 19 o 15.96675 4.324982  1.789646       2.129490  -1.153541      2.701437  6.620036       3.460805  10.84190 5.062983  21.09159 7.013422  -10.24970      8.649964 
1 1 1 11 17 0  o 66.21086 1.366995  42.66378       1.596255  41.27404       1.849273  46.72570       3.161551  64.19301 1.442019  68.22871 2.322776  0.000000       0.000000 
1 1 1 11 17 1  o 241.6695 2.199192  584.4868       10.62752  591.6317       15.21009  577.6715       14.85535  243.1107 3.128223  240.2282 3.091924  2.882523       4.398383 
1 1 1 11 17 2  o 302.7554 2.830181  921.5361       16.69323  932.9728       21.39050  903.7205       26.69740  305.2313 3.503981  300.2794 4.445426  4.951813       5.660362 
1 1 1 11 17 3  o 167.8615 2.014336  281.2967       6.624995  278.3264       8.528826  285.8155       10.51961  166.7636 2.557160  168.9594 3.113058  -2.195801      4.028672 
1 1 1 11 17 4  o 42.93332 1.119506  18.62081       0.9509900 20.11971       1.289402  16.83287       1.408248  44.84795 1.437526  41.01870 1.716593  3.829254       2.239012 
1 1 1 11 17 5  o 112.4065 1.325267  126.4320       2.978781  126.4130       4.255099  126.4502       4.171413  112.3975 1.892879  112.4155 1.855355  -0.1797485E-01 2.650535 
1 1 1 11 17 6  o 151.9739 1.861608  230.8843       5.552774  229.1677       7.179215  233.4403       8.760314  151.2929 2.372621  152.6548 2.869321  -1.361893      3.723215 
1 1 1 11 17 7  o 165.0521 1.546621  272.7390       5.105309  273.5341       7.252086  271.9578       7.188331  165.2900 2.193747  164.8142 2.180738  0.4758148      3.093241 
1 1 1 11 17 8  o 121.1199 1.405872  146.9145       3.404789  148.7468       4.783476  145.0329       4.847358  121.8875 1.962251  120.3523 2.013820  1.535164       2.811743 
1 1 1 11 17 9  o 131.9986 1.538433  174.5570       4.061184  175.0818       5.778276  174.0446       5.709112  132.1936 2.185536  131.8037 2.165764  0.3899078      3.076865 
1 1 1 11 17 10 o 82.31674 1.193133  67.06187       1.874446  70.48772       3.203225  65.27786       2.311542  83.88026 1.909403  80.75322 1.431239  3.127045       2.386266 
1 1 1 11 17 11 o 135.6680 1.493896  184.9927       4.028978  189.3192       5.444420  179.7552       5.990285  137.4461 1.980566  133.8899 2.237019  3.556198       2.987791 
1 1 1 11 17 12 o 83.95356 1.299439  70.71535       2.152123  71.13980       2.824942  70.12830       3.322318  84.26923 1.676141  83.63789 1.986132  0.6313477      2.598878 
1 1 1 11 17 13 o 103.0328 1.448500  106.0908       2.852174  108.0900       4.823810  105.0162       3.536599  103.7216 2.325364  102.3440 1.727800  1.377586       2.897000 
1 1 1 11 17 14 o 29.06120 2.352001  8.508780       1.330529  8.311172       1.688610  8.832362       2.160834  28.66469 2.945454  29.45771 3.667687  -0.7930260     4.704001 
1 1 1 11 17 15 o 42.05944 1.633127  17.85238       1.373016  18.49874       1.981285  17.25518       1.904469  42.79007 2.315122  41.32882 2.304045  1.461258       3.266254 
1 1 1 11 17 16 o 38.51924 1.944227  15.22345       1.484797  16.06714       2.009659  14.20934       2.203319  39.75901 2.527300  37.27948 2.955137  2.479530       3.888454 
1 1 1 11 17 17 o 10.48890 3.339169  -0.5174089     1.405657  -0.2617017     1.706089  -1.057855      2.480312  9.924937 4.383119  11.05286 5.038696  -1.127924      6.678337 
1 1 1 11 17 18 o 17.01744 4.548757  3.399518       2.156421  0.1391386      4.641903  4.296786       2.435137  15.31735 6.958668  18.71753 5.860178  -3.400181      9.097514 
1 1 1 11 17 19 o 16.21585 4.632489  3.798319       2.295254  3.886566       2.848557  3.634971       3.875533  16.40884 6.250775  16.02287 6.838686  0.3859730      9.264978 
1 1 1 11 18 0  o 45.26808 1.046280  20.65008       0.9265167 21.03467       1.204012  20.09166       1.450817  45.80449 1.316697  44.73167 1.626381  0.000000       0.000000 
1 1 1 11 18 1  o 209.1862 2.055811  438.1397       8.515845  437.3522       12.98258  438.7344       11.28211  209.0059 3.105793  209.3665 2.694345  -0.3606720     4.111623 
1 1 1 11 18 2  o 183.9763 1.941579  338.7702       7.143437  341.3831       10.18524  336.2407       10.02144  184.6736 2.757632  183.2790 2.733932  1.394638       3.883159 
1 1 1 11 18 3  o 225.6067 2.647736  512.8437       11.82357  531.5257       15.80198  489.0807       17.82173  230.3392 3.430154  220.8742 4.034362  9.464981       5.295473 
1 1 1 11 18 4  o 63.05133 1.019941  39.09989       1.233882  37.50606       1.526933  42.09910       2.094610  61.23378 1.246806  64.86889 1.614495  -3.635109      2.039882 
1 1 1 11 18 5  o 184.8195 2.776317  346.8941       9.109324  352.0914       10.70304  333.2358       17.35080  187.4926 2.854258  182.1463 4.762873  5.346252       5.552634 
1 1 1 11 18 6  o 118.2592 1.387100  139.9415       3.279555  138.3595       4.566628  141.6263       4.712807  117.5704 1.942083  118.9480 1.981037  -1.377617      2.774201 
1 1 1 11 18 7  o 57.64153 0.9760422 33.21248       1.018831  33.31564       1.900517  33.17088       1.206907  57.69775 1.646959  57.58529 1.047930  0.1124611      1.952084 
1 1 1 11 18 8  o 83.25099 1.148533  69.43395       1.908648  70.47897       2.630401  68.27193       2.773776  83.91579 1.567286  82.58620 1.679322  1.329597       2.297065 
1 1 1 11 18 9  o 64.99368 1.097251  42.58876       1.392832  40.81319       2.198220  43.77975       1.800348  63.84628 1.721495  66.14107 1.360991  -2.294788      2.194502 
1 1 1 11 18 10 o 42.69511 1.183550  18.35829       1.004846  16.59648       1.448894  19.99096       1.394783  40.70635 1.779691  44.68387 1.560724  -3.977524      2.367099 
1 1 1 11 18 11 o 63.47985 1.113275  40.35667       1.413334  39.80550       1.995701  40.91123       2.001825  63.04453 1.582771  63.91517 1.566001  -0.8706398     2.226549 
1 1 1 11 18 12 o 58.38329 1.729478  34.08764       1.739391  33.95599       2.001676  34.49360       3.514851  58.21357 1.719252  58.55302 3.001426  -0.3394547     3.458957 
1 1 1 11 18 13 o 71.92371 1.220104  51.87180       1.753696  52.87159       2.540253  50.96141       2.424028  72.58174 1.749926  71.26566 1.700699  1.316078       2.440208 
1 1 1 11 18 14 o 61.12142 1.423530  37.75735       1.713345  38.42509       2.246584  36.82906       2.648884  61.80950 1.817346  60.43335 2.191575  1.376152       2.847059 
1 1 1 11 18 15 o 75.60614 1.307665  57.45219       1.975306  59.62691       2.874604  55.50668       2.718904  76.95435 1.867733  74.25793 1.830716  2.696419       2.615330 
1 1 1 11 18 16 o 18.29561 3.484462  3.553082       1.324694  2.430265       1.734137  5.126311       2.052697  15.13573 4.964592  21.45549 4.890679  -6.319762      6.968925 
1 1 1 11 18 17 o 11.71748 3.809337  -1.256948      2.015988  -1.771743      3.219911  -0.9250391     2.585454  12.03663 5.584640  11.39834 5.182277  0.6382904      7.618674 
1 1 1 11 18 18 o 23.15345 4.799889  7.747078       2.629291  3.890246       4.398508  9.891487       3.279774  18.16435 7.490371  28.14254 6.004171  -9.978186      9.599777 
1 1 1 11 18 19 o 12.11326 3.991764  -0.4258261     2.384083  0.4344032      3.188265  -1.516925      3.590702  12.56099 5.722583  11.66554 5.566756  0.8954544      7.983529 
1 1 1 11 19 0  o 141.4185 2.257740  204.0460       6.185626  217.2874       7.994503  184.2940       9.764059  147.2913 2.715903  135.5457 3.607415  0.000000       0.000000 
1 1 1 11 19 1  o 74.01201 0.8855371 54.44163       1.278744  56.35281       2.064086  53.25122       1.629015  75.05758 1.375002  72.96643 1.116277  2.091148       1.771074 
1 1 1 11 19 2  o 106.9347 1.131510  114.3406       2.410236  113.7538       3.261508  115.0467       3.577548  106.6346 1.529292  107.2349 1.668090  -0.6003036     2.263019 
1 1 1 11 19 3  o 74.55571 1.298743  56.31959       1.675913  57.03637       1.940879  54.21884       3.322718  75.51133 1.285158  73.60008 2.257279  1.911247       2.597487 
1 1 1 11 19 4  o 151.7271 3.998920  0.000000       0.000000  ?              ?         230.9137       12.13489  ?        ?         151.7271 3.998920  ?              ?        
1 1 1 11 19 5  o 83.99142 1.435365  67.89948       2.288240  79.12932       4.038069  62.58781       2.777169  88.89964 2.271139  79.08320 1.755853  9.816444       2.870730 
1 1 1 11 19 6  o 112.7674 1.334255  127.2620       3.008946  128.4662       4.290143  126.0962       4.221277  113.2920 1.893400  112.2428 1.880422  1.049225       2.668511 
1 1 1 11 19 7  o 174.4475 1.870046  304.5279       6.511227  311.9842       9.563948  298.0861       8.889526  176.4251 2.710485  172.4699 2.577124  3.955154       3.740093 
1 1 1 11 19 8  o 95.67465 1.182704  90.65413       2.220997  86.80298       2.850689  96.60260       3.542889  93.12533 1.530566  98.22397 1.803475  -5.098640      2.365408 
1 1 1 11 19 9  o 25.23151 4.030053  6.676251       1.141722  6.173869       4.228724  6.715753       1.185758  24.58012 7.727767  25.88290 2.290621  -1.302778      8.060106 
1 1 1 11 19 10 f 59.37056 1.196527  35.29800       1.420719  34.90011       2.006212  35.69827       2.012201  59.03460 1.699183  59.70653 1.685076  -0.6719322     2.393054 
1 1 1 11 19 11 o 72.44831 1.138702  52.48051       1.645873  51.38358       2.240185  53.76713       2.426153  71.63026 1.563714  73.26636 1.655707  -1.636093      2.277404 
1 1 1 11 19 12 o 64.33080 1.323855  41.84539       1.672148  43.48526       2.191596  39.56081       2.586784  65.87057 1.663563  62.79103 2.059836  3.079533       2.647709 
1 1 1 11 19 13 f 42.33382 1.557900  18.05559       1.313224  18.35196       1.784040  17.70510       1.940120  42.72625 2.087757  41.94141 2.312893  0.7848396      3.115799 
1 1 1 11 19 14 o 35.42209 1.895349  12.67897       1.338893  12.24809       1.814190  13.19437       1.984168  34.77564 2.608420  36.06853 2.750552  -1.292892      3.790699 
1 1 1 11 19 15 o 10.36789 3.179453  -0.1388658     1.205068  -0.3301826     1.582418  0.1252651      1.859321  9.628628 4.240460  11.10716 4.738585  -1.478532      6.358907 
1 1 1 11 19 16 o 22.48515 3.144249  5.452011       1.354696  4.662231       1.782258  6.532652       2.084771  20.54172 4.463046  24.42859 4.430171  -3.886873      6.288497 
1 1 1 11 19 17 o 30.18861 3.305201  9.859706       1.977176  10.67798       3.048970  9.265899       2.597320  31.13434 4.896473  29.24288 4.440943  1.891460       6.610403 
1 1 1 11 19 18 o 14.87422 4.324794  2.032577       2.117363  0.8537542      3.135926  3.020265       2.870461  13.65534 5.991868  16.09309 6.238020  -2.437743      8.649589 
1 1 1 11 19 19 o 12.60438 5.929883  -0.7787146     3.887299  -0.7787146     3.887299  ?              ?         12.60438 5.929883  ?        ?         ?              ?        
1 1 1 11 20 0  o 121.8759 2.012763  145.0289       4.445572  140.0110       5.233520  158.0321       8.424720  118.2384 2.214856  125.5135 3.361439  0.000000       0.000000 
1 1 1 11 20 1  o 42.74468 0.6961648 18.21416       0.5935886 17.49514       0.8051469 19.07031       0.8785732 41.82373 0.9625477 43.66563 1.006024  -1.841892      1.392330 
1 1 1 11 20 2  o 145.9218 1.598437  213.0197       4.249618  212.8620       5.056140  213.3994       7.843049  145.8579 1.733242  145.9858 2.686238  -0.1278839     3.196874 
1 1 1 11 20 3  o 113.7119 1.223120  128.5460       2.691735  132.6436       4.435083  126.1564       3.386836  115.1293 1.926131  112.2944 1.508016  2.834877       2.446240 
1 1 1 11 20 4  o 273.5760 3.054485  751.5647       15.76743  751.2258       19.32661  752.2393       27.26622  273.6828 3.530842  273.4693 4.985245  0.2135315      6.108969 
1 1 1 11 20 5  o 119.2650 1.417972  142.9591       3.250925  144.5043       4.081553  140.2777       5.376553  120.1669 1.698285  118.3631 2.271212  1.803818       2.835943 
1 1 1 11 20 6  o 53.11809 1.047450  27.91660       1.069977  27.11801       1.331419  29.37283       1.797918  52.06207 1.278684  54.17411 1.659389  -2.112049      2.094899 
1 1 1 11 20 7  o 38.71605 1.349976  15.04117       1.042822  13.98220       1.484875  16.07181       1.464875  37.36639 1.986912  40.06570 1.828091  -2.699310      2.699951 
1 1 1 11 20 8  o 154.6427 1.593115  238.2054       4.840749  247.1632       7.654826  232.2360       6.248874  157.0236 2.437477  152.2619 2.052016  4.761734       3.186230 
1 1 1 11 20 9  o 114.2265 1.325635  129.3244       2.940527  136.3983       4.826000  125.1475       3.708421  116.6622 2.068365  111.7907 1.658644  4.871422       2.651270 
1 1 1 11 20 10 o 140.3776 1.394138  197.4734       3.912925  198.7523       5.611059  196.2626       5.459479  140.8167 1.992328  139.9386 1.950670  0.8780975      2.788276 
1 1 1 11 20 11 o 11.32204 3.109312  0.8015978      1.009221  1.026412       1.465410  0.5987644      1.391931  11.87331 4.494912  10.77077 4.297331  1.102534       6.218624 
1 1 1 11 20 12 o 51.39690 1.473024  26.71250       1.491022  27.78553       1.968429  25.26810       2.283788  52.63505 1.869884  50.15874 2.276561  2.476303       2.946047 
1 1 1 11 20 13 o 42.40667 2.718287  19.21499       1.732085  16.91652       4.041629  19.73211       1.917056  40.51896 4.987330  44.29438 2.163995  -3.775421      5.436574 
1 1 1 11 20 14 o 25.66620 2.702201  6.496510       1.320953  5.009729       1.672029  8.965481       2.154659  21.74760 3.993378  29.58480 3.641497  -7.837198      5.404403 
1 1 1 11 20 15 o 25.35368 3.895978  7.566216       1.764233  5.637684       3.380358  8.288177       2.068264  22.34833 6.886010  28.35904 3.646569  -6.010712      7.791957 
1 1 1 11 20 16 o 29.35320 2.338520  9.054133       1.345603  9.494151       1.766667  8.446168       2.076627  30.33976 2.911472  28.36665 3.660331  1.973108       4.677040 
1 1 1 11 20 17 o 53.75108 2.027107  30.38928       2.143859  25.41013       3.119838  34.84397       2.950956  49.30965 3.163516  58.19250 2.535512  -8.882851      4.054215 
1 1 1 11 20 18 o 19.20640 6.016065  4.983535       2.566013  4.983535       2.566013  ?              ?         19.20640 6.016065  ?        ?         ?              ?        
1 1 1 11 20 19 o 13.57751 6.206350  1.145704       3.802486  1.145704       3.802486  ?              ?         13.57751 6.206350  ?        ?         ?              ?        
1 1 1 11 21 0  o 75.66348 1.557027  57.07145       2.326297  55.16341       3.050051  59.72507       3.596940  74.17119 2.059599  77.15576 2.335675  0.000000       0.000000 
1 1 1 11 21 1  o 148.0434 1.481018  219.0021       4.329117  221.5760       6.695815  217.1534       5.674707  148.7796 2.250246  147.3071 1.926149  1.472565       2.962036 
1 1 1 11 21 2  o 170.3022 1.822993  290.2097       6.206626  281.9976       8.629525  299.0102       8.933346  167.8090 2.571235  172.7954 2.584949  -4.986450      3.645986 
1 1 1 11 21 3  o 65.27527 0.8048494 42.79277       1.044296  40.87121       1.544819  44.40984       1.417142  63.91911 1.208417  66.63143 1.063419  -2.712318      1.609699 
1 1 1 11 21 4  o 145.1214 1.668247  211.3174       4.614475  212.3034       5.724310  209.4878       7.797969  145.6365 1.965274  144.6064 2.696275  1.030106       3.336495 
1 1 1 11 21 5  o 149.8451 1.724616  224.8491       4.894689  224.6980       6.021833  225.1432       8.402758  149.8121 2.009795  149.8780 2.803199  -0.6593323E-01 3.449232 
1 1 1 11 21 6  o 183.1652 2.073953  337.9754       7.236402  341.5448       8.985373  331.3872       12.20726  184.6287 2.433364  181.7018 3.359146  2.926880       4.147905 
1 1 1 11 21 7  o 36.16144 1.179350  12.67743       0.6361941 13.71907       1.586820  12.47793       0.6944507 37.00554 2.144030  35.31734 0.9831583 1.688202       2.358700 
1 1 1 11 21 8  f 102.1478 1.216296  104.7339       2.442873  103.1162       3.806506  105.8668       3.185372  101.4621 1.875826  102.8335 1.548800  -1.371407      2.432592 
1 1 1 11 21 9  o 80.22623 1.301469  64.49603       2.047404  64.32829       3.228328  64.60889       2.648067  80.12586 2.014536  80.32658 1.648313  -0.2007217     2.602939 
1 1 1 11 21 10 o 51.23629 1.554997  27.43871       1.490732  22.89660       2.485974  29.98909       1.862817  47.75639 2.602766  54.71620 1.702253  -6.959816      3.109993 
1 1 1 11 21 11 o 28.94508 1.805608  8.419605       1.038312  8.395863       1.559695  8.438499       1.391456  28.90060 2.698378  28.98956 2.399925  -0.8895874E-01 3.611217 
1 1 1 11 21 12 o 59.23326 1.186505  34.85039       1.398485  39.14046       2.107204  31.47338       1.869565  62.45745 1.686912  56.00907 1.668984  6.448387       2.373010 
1 1 1 11 21 13 o 10.39257 3.150577  -0.7116449E-01 1.173861  -0.4364509     1.593881  0.3618195      1.735302  9.570247 4.230207  11.21489 4.670107  -1.644641      6.301155 
1 1 1 11 21 14 f 18.11182 3.585011  3.412875       1.319773  2.932219       1.666874  4.220470       2.160641  16.55365 4.772346  19.66999 5.351068  -3.116344      7.170022 
1 1 1 11 21 15 o 19.78178 3.252731  4.387640       1.253172  4.883702       1.624731  3.659101       1.968974  21.35251 3.953184  18.21105 5.166562  3.141460       6.505461 
1 1 1 11 21 16 o 23.09320 4.148233  6.063662       2.015569  9.341142       3.047285  3.514604       2.687404  28.48332 5.547167  17.70309 6.169302  10.78022       8.296466 
1 1 1 11 21 17 o 16.00862 4.426402  2.463931       2.053791  1.574233       2.714032  3.656085       3.141665  14.31301 5.889891  17.70422 6.609185  -3.391212      8.852804 
1 1 1 11 21 18 o 16.10957 4.462679  2.436949       2.172231  0.1773370      2.743927  6.230581       3.555356  12.04795 5.422180  20.17118 7.089569  -8.123222      8.925359 
1 1 1 11 22 0  o 225.7112 2.908643  510.8535       13.11748  518.6962       18.79924  503.4121       18.31220  227.3966 4.136636  224.0257 4.090118  0.000000       0.000000 
1 1 1 11 22 1  o 165.6252 1.642682  275.2460       5.402775  279.6162       7.254330  269.8025       8.096153  167.1187 2.170413  164.1316 2.466360  2.987061       3.285365 
1 1 1 11 22 2  o 112.9709 1.285904  127.0837       2.653130  126.1551       3.157022  129.3164       4.895234  112.2908 1.405735  113.6509 2.153627  -1.360115      2.571809 
1 1 1 11 22 3  o 33.64928 0.9333231 11.23922       0.6123172 11.71681       0.9918366 10.94510       0.7783530 34.22088 1.449169  33.07768 1.176553  1.143200       1.866646 
1 1 1 11 22 4  o 203.0004 1.862079  412.9293       7.559814  411.5181       10.72298  414.3239       10.65968  202.6537 2.645642  203.3472 2.621055  -0.6934814     3.724158 
1 1 1 11 22 5  o 85.97701 1.447118  71.00681       2.334140  82.64605       4.219118  65.87330       2.801992  90.83073 2.322517  81.12328 1.726996  9.707451       2.894236 
1 1 1 11 22 6  f 22.79938 1.667149  5.221492       0.7567905 5.352645       1.030382  5.067868       1.115166  23.11357 2.228955  22.48518 2.479779  0.6283894      3.334298 
1 1 1 11 22 7  o 104.5988 1.339657  109.6505       2.544092  109.3933       4.718130  109.7560       3.020886  104.4790 2.257931  104.7186 1.442383  -0.2395248     2.679314 
1 1 1 11 22 8  o 124.5440 1.368231  155.3060       3.346339  155.9437       5.261472  154.8728       4.336420  124.7363 2.109038  124.3517 1.743611  0.3845901      2.736461 
1 1 1 11 22 9  o 127.6077 1.583439  164.0923       3.834470  160.7772       6.519386  165.8457       4.741280  126.5588 2.575636  128.6566 1.842611  -2.097801      3.166878 
1 1 1 11 22 10 o 40.63266 1.378700  16.46234       1.117192  18.23254       1.645437  14.94836       1.521704  42.64951 1.929023  38.61582 1.970312  4.033684       2.757401 
1 1 1 11 22 11 f 24.98121 2.136337  6.287665       1.066713  6.553771       1.511061  6.023313       1.506072  25.51177 2.961497  24.45066 3.079819  1.061115       4.272675 
1 1 1 11 22 12 o 31.93794 2.598953  10.35106       1.461590  10.39632       2.845659  10.33484       1.703451  31.86390 4.465334  32.01199 2.660645  -0.1480942     5.197907 
1 1 1 11 22 13 o 25.01341 3.471561  6.872508       1.451019  7.076839       1.664936  6.227084       2.959054  26.35417 3.158770  23.67265 6.182971  2.681524       6.943123 
1 1 1 11 22 14 o 14.99180 3.296960  1.970576       1.171471  0.6705316      1.518261  3.883271       1.841578  11.10606 4.465278  18.87754 4.851915  -7.771485      6.593920 
1 1 1 11 22 15 o 23.15469 2.848432  5.677946       1.260260  5.470188       1.611246  6.005348       2.022660  22.91216 3.516137  23.39723 4.482303  -0.4850731     5.696864 
1 1 1 11 22 16 o 44.27525 2.880084  19.72993       2.470410  15.81396       3.069962  26.92462       4.161205  38.47826 3.989216  50.07224 4.155201  -11.59398      5.760169 
1 1 1 11 22 17 o 36.62290 3.189882  14.11149       2.152579  9.153092       2.716285  22.48253       3.529346  27.88714 5.056234  45.35866 3.890487  -17.47152      6.379765 
1 1 1 11 22 18 o 21.65630 3.992277  5.340913       1.908320  2.028076       2.314674  12.37129       3.371933  13.32932 5.454485  29.98329 5.831096  -16.65397      7.984553 
1 1 1 11 23 0  o 108.2205 1.474008  117.3104       3.185748  117.3027       4.428248  117.3186       4.586577  108.2199 2.047584  108.2210 2.120896  0.000000       0.000000 
1 1 1 11 23 1  o 152.6302 1.411221  233.1730       4.307562  234.8983       6.138253  231.4990       6.046412  153.1859 2.003531  152.0746 1.987976  1.111252       2.822443 
1 1 1 11 23 2  o 55.62505 0.8480647 30.73505       0.8775657 30.36636       1.058324  31.54647       1.570034  55.09877 0.9603881 56.15133 1.398038  -1.052563      1.696129 
1 1 1 11 23 3  o 139.0679 1.425902  193.3517       3.899324  195.2049       6.112988  192.0804       5.063139  139.6135 2.189254  138.5224 1.827553  1.091110       2.851804 
1 1 1 11 23 4  f 111.2157 1.097821  123.8703       2.440237  119.9582       3.475415  127.6744       3.427123  109.4806 1.587229  112.9508 1.517086  -3.470261      2.195643 
1 1 1 11 23 5  o 17.15574 1.508317  2.787123       0.4664555 3.322254       0.9108289 2.596880       0.5430766 18.20536 2.501541  16.10612 1.685933  2.099241       3.016633 
1 1 1 11 23 6  o 115.3501 1.569732  131.4229       3.328857  138.1383       6.117669  128.5981       3.967669  117.3698 2.606151  113.3303 1.750489  4.039474       3.139464 
1 1 1 11 23 7  o 38.66961 0.9435840 15.45264       0.6686043 13.72061       1.182470  16.26663       0.8106298 37.01756 1.597175  40.32165 1.005204  -3.304085      1.887168 
1 1 1 11 23 8  o 193.6161 2.350515  376.0385       8.892485  380.9243       14.21881  372.9000       11.39621  194.5380 3.654506  192.6942 2.957070  1.843765       4.701030 
1 1 1 11 23 9  o 95.51242 1.223659  91.65430       2.301283  89.81378       3.564510  92.96976       3.013463  94.67255 1.882547  96.35229 1.563773  -1.679749      2.447319 
1 1 1 11 23 10 o 71.72945 1.118341  51.64528       1.594895  50.49372       2.374001  52.59257       2.153179  70.99207 1.672018  72.46684 1.485630  -1.474777      2.236681 
1 1 1 11 23 11 o 48.78492 1.314680  23.92059       1.279850  23.22313       1.856999  24.55162       1.766362  48.09988 1.930357  49.46996 1.785287  -1.370087      2.629359 
1 1 1 11 23 12 o 74.03270 1.199718  54.97424       1.774909  55.93027       2.571290  54.10410       2.453080  74.64287 1.722395  73.42254 1.670523  1.220329       2.399436 
1 1 1 11 23 13 o 29.89297 2.357073  9.088312       1.359942  9.001520       1.709546  9.237893       2.244297  29.77689 2.870591  30.00904 3.739368  -0.2321453     4.714146 
1 1 1 11 23 14 o 10.64060 3.159828  0.2639313      1.143892  0.5735842      1.533170  -0.1248694     1.717972  10.94596 4.452518  10.33524 4.484767  0.6107206      6.319656 
1 1 1 11 23 15 o 14.95066 3.408158  2.436764       1.202974  3.087988       1.547045  1.440765       1.913230  16.68244 4.523309  13.21887 5.099201  3.463568       6.816317 
1 1 1 11 23 16 o 15.51294 4.505635  1.839207       2.174247  2.105457       2.661805  1.305392       3.769005  15.28356 5.989941  15.74232 6.732281  -0.4587526     9.011271 
1 1 1 11 23 17 o 27.63713 4.500830  9.807210       2.407194  11.54970       3.793470  8.632568       3.114612  29.46175 6.602494  25.81252 6.118574  3.649227       9.001659 
1 1 1 11 23 18 o 15.92801 6.073082  0.000000       0.000000  ?              ?         3.431829       2.690904  ?        ?         15.92801 6.073082  ?              ?        
1 1 1 11 24 0  o 75.59566 1.548888  57.24020       2.339594  57.24020       2.339594  57.24020       2.339594  75.59566 1.548888  75.59566 1.548888  0.000000       0.000000 
1 1 1 11 24 1  o 110.8969 1.060484  123.0208       2.351281  124.7680       3.378292  121.3793       3.274560  111.6596 1.512764  110.1342 1.486623  1.525452       2.120967 
1 1 1 11 24 2  o 58.61212 1.018737  34.37417       1.194157  33.95364       1.681412  34.80217       1.696273  58.25037 1.443263  58.97387 1.438156  -0.7235031     2.037474 
1 1 1 11 24 3  o 138.4106 1.344555  192.0294       3.640121  192.8656       4.688008  190.7599       5.776613  138.8085 1.688660  138.0127 2.092783  0.7958069      2.689111 
1 1 1 11 24 4  o 246.8837 2.256402  611.8951       11.14123  607.7152       15.71470  616.1192       15.79778  246.0353 3.193586  247.7322 3.188481  -1.696884      4.512805 
1 1 1 11 24 5  o 33.76280 1.292007  12.48211       0.7316236 9.422905       1.416367  13.59545       0.8544435 30.66363 2.309523  36.86197 1.158977  -6.198343      2.584013 
1 1 1 11 24 6  o 97.30798 1.074774  95.34535       2.066985  90.89857       3.133959  98.76897       2.749874  95.27899 1.644622  99.33698 1.384114  -4.057991      2.149547 
1 1 1 11 24 7  o 59.87984 0.9582918 35.90213       1.146741  36.26766       1.595058  35.51108       1.649801  60.19662 1.324873  59.56305 1.384920  0.6335754      1.916584 
1 1 1 11 24 8  o 22.95735 1.386079  5.060927       0.5944536 5.899260       1.083730  4.700133       0.7109553 24.25230 2.234282  21.66240 1.640989  2.589907       2.772158 
1 1 1 11 24 9  o 99.80980 1.337257  99.88277       2.640163  99.59243       4.040912  100.0990       3.487440  99.66639 2.027219  99.95322 1.744536  -0.2868271     2.674514 
1 1 1 11 24 10 o 119.9027 1.339892  144.4059       3.050530  143.4473       5.198722  144.9093       3.767281  119.5445 2.174387  120.2608 1.566297  -0.7162552     2.679784 
1 1 1 11 24 11 o 31.19214 2.843691  11.46246       1.387610  7.514194       2.671372  12.92141       1.623869  26.55106 5.216526  35.83321 2.265872  -9.282152      5.687382 
1 1 1 11 24 12 o 28.86332 1.937586  8.464421       1.115324  9.154641       1.573062  7.766700       1.581584  30.06657 2.615965  27.66007 2.858966  2.406492       3.875172 
1 1 1 11 24 13 o 33.08800 1.893189  11.10407       1.249680  11.04611       1.830541  11.15466       1.710217  32.99037 2.774357  33.18563 2.576744  -0.1952591     3.786378 
1 1 1 11 24 14 o 10.71843 3.126187  0.5156638E-01  1.137562  -0.9585893     1.510139  1.376680       1.729614  8.524692 3.902731  12.91216 4.884759  -4.387469      6.252374 
1 1 1 11 24 15 o 14.37769 3.977396  0.5159853      1.625149  4.162913       3.073438  -0.8994525     1.914724  19.00333 6.599919  9.752055 4.440695  9.251277       7.954792 
1 1 1 11 24 16 o 17.45969 5.390355  0.2032456E-01  2.181584  -0.9642438     2.297645  9.033955       6.952003  10.59326 4.834817  24.32613 9.635779  -13.73287      10.78071 
1 1 1 11 24 17 o 37.52466 4.308139  0.000000       0.000000  ?              ?         16.19905       3.233229  ?        ?         37.52466 4.308139  ?              ?        
1 1 1 11 24 18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 11 25 0  o 198.7111 2.582974  395.8040       10.24740  388.1325       14.12736  404.3221       14.88643  196.6896 3.593960  200.7325 3.710858  0.000000       0.000000 
1 1 1 11 25 1  o 49.83405 0.9723096 25.07153       0.9590462 22.95039       1.425103  26.82733       1.296581  47.88755 1.487968  51.78055 1.251996  -3.893002      1.944619 
1 1 1 11 25 2  o 100.5583 1.062423  101.3966       2.127902  103.4947       2.898262  98.94300       3.134180  101.6933 1.425002  99.42336 1.576179  2.269890       2.124846 
1 1 1 11 25 3  o 97.22047 1.145038  95.44607       2.067590  96.89767       2.507274  92.36104       3.655164  98.40504 1.273956  96.03590 1.903020  2.369141       2.290076 
1 1 1 11 25 4  o 31.79488 1.059612  9.776958       0.6410134 11.21067       1.122089  9.082402       0.7809966 33.46310 1.676606  30.12667 1.296188  3.336430       2.119224 
1 1 1 11 25 5  o 54.15298 0.8579707 28.85670       0.8879614 30.98017       1.519843  27.75623       1.094119  55.63523 1.365899  52.67072 1.038640  2.964516       1.715941 
1 1 1 11 25 6  o 50.46678 0.8767831 25.29071       0.8535532 26.22869       1.419294  24.75925       1.068339  51.18927 1.386320  49.74428 1.073831  1.444992       1.753566 
1 1 1 11 25 7  o 57.47374 0.9450864 33.01645       1.064866  33.30548       1.685016  32.82426       1.374023  57.67743 1.460724  57.27004 1.199600  0.4073944      1.890173 
1 1 1 11 25 8  o 55.69415 0.8993096 31.08234       0.9778088 30.88935       1.560398  31.20712       1.254714  55.54580 1.404605  55.84250 1.123440  -0.2966995     1.798619 
1 1 1 11 25 9  o 51.68390 1.204057  26.93219       1.128830  26.37136       2.086492  27.16429       1.342231  51.27872 2.034462  52.08908 1.288399  -0.8103561     2.408113 
1 1 1 11 25 10 o 66.38371 1.239217  44.74519       1.396832  43.17009       2.848639  45.24380       1.602744  65.55112 2.172837  67.21629 1.192229  -1.665176      2.478433 
1 1 1 11 25 11 o 56.98035 1.166221  33.33408       1.228526  30.53688       2.156895  34.67734       1.494676  55.13128 1.956144  58.82942 1.270347  -3.698139      2.332441 
1 1 1 11 25 12 o 79.62279 1.200363  63.78971       1.909277  62.02892       2.743011  65.44453       2.659191  78.54398 1.746163  80.70161 1.647545  -2.157631      2.400727 
1 1 1 11 25 13 o 55.63438 1.415257  31.38002       1.566139  29.39031       2.290432  33.12719       2.146297  53.93894 2.123171  57.32981 1.871886  -3.390873      2.830515 
1 1 1 11 25 14 o 20.17689 3.076500  4.506738       1.193091  4.672573       1.564424  4.276199       1.844536  20.78512 3.907016  19.56866 4.753383  1.216463       6.153001 
1 1 1 11 25 15 o 12.07691 3.737039  0.1331455      1.594016  0.1774596      2.906399  0.1140815      1.906300  13.19613 5.779535  10.95769 4.739074  2.238439       7.474079 
1 1 1 11 25 16 o 14.77066 4.631609  0.7224205      2.756191  2.544249       3.021976  -8.289255      6.721096  15.81104 6.323444  13.73028 6.769140  2.080762       9.263218 
1 1 1 11 25 17 o 15.34376 7.175931  0.000000       0.000000  ?              ?         2.048464       5.452207  ?        ?         15.34376 7.175931  ?              ?        
1 1 1 11 26 0  o 153.5004 2.487464  235.0429       7.144225  240.9387       12.60276  232.2511       8.672261  154.8060 4.076763  152.1948 2.851300  0.000000       0.000000 
1 1 1 11 26 1  o 58.61370 0.7984608 34.24334       0.9195662 33.69552       1.189310  35.05767       1.450030  58.03565 1.024637  59.19175 1.224858  -1.156101      1.596922 
1 1 1 11 26 2  o 103.5579 1.280504  108.0438       2.620352  112.1198       3.486374  102.7520       3.972508  105.8283 1.647184  101.2876 1.961005  4.540764       2.561007 
1 1 1 11 26 3  o 68.65936 0.9145114 47.20324       1.251724  47.53837       1.706214  46.81266       1.841983  68.92548 1.237724  68.39325 1.346612  0.5322342      1.829023 
1 1 1 11 26 4  o 61.99348 0.8345737 38.41444       1.022603  38.74260       1.574467  38.17501       1.344877  62.21905 1.265262  61.76791 1.088653  0.4511337      1.669147 
1 1 1 11 26 5  o 121.7987 1.636078  147.4838       3.962073  137.7293       5.267530  160.1926       6.012520  117.2096 2.247056  126.3878 2.378600  -9.178169      3.272155 
1 1 1 11 26 6  o 45.41926 0.9629800 21.06811       0.8415987 18.99900       1.355255  22.36685       1.073715  43.56065 1.555596  47.27787 1.135537  -3.717216      1.925960 
1 1 1 11 26 7  o 112.3479 1.152544  126.4079       2.578846  126.5060       3.826967  126.3263       3.490313  112.3799 1.702692  112.3159 1.553793  0.6401062E-01  2.305088 
1 1 1 11 26 8  o 81.63058 1.138588  67.52598       1.737591  64.51932       3.023742  69.00835       2.123157  80.23315 1.884347  83.02802 1.278579  -2.794861      2.277175 
1 1 1 11 26 9  o 79.79651 1.011658  63.70312       1.586526  64.18001       2.490384  63.37738       2.058249  80.03578 1.555794  79.55723 1.293565  0.4785538      2.023316 
1 1 1 11 26 10 o 65.19810 1.802468  42.62141       1.468551  43.13738       4.436722  42.55792       1.556277  65.21686 3.401514  65.17936 1.193842  0.3749847E-01  3.604935 
1 1 1 11 26 11 o 41.76817 1.294498  16.31053       0.9240526 19.98587       1.972026  15.27651       1.045994  44.51304 2.215111  39.02330 1.340217  5.489735       2.588995 
1 1 1 11 26 12 o 62.92642 1.230826  39.74290       1.543890  40.84306       2.291138  38.82783       2.089543  63.71012 1.798095  62.14272 1.681245  1.567402       2.461652 
1 1 1 11 26 13 o 21.26077 2.920458  4.930934       1.203024  6.933569       1.704638  2.943752       1.698048  26.00330 3.277733  16.51825 4.834538  9.485056       5.840915 
1 1 1 11 26 14 o 26.02564 3.563829  7.997895       1.590739  6.449775       3.035817  8.583834       1.867669  23.30296 6.344447  28.74832 3.248309  -5.445358      7.127658 
1 1 1 11 26 15 o 36.21276 3.225455  13.25464       2.235840  9.241278       2.797981  20.34464       3.718895  28.99031 4.825718  43.43521 4.280968  -14.44491      6.450911 
1 1 1 11 26 16 f 16.37789 5.073756  2.270999       3.175344  2.943626       4.032854  1.173791       5.150748  16.70394 7.046047  16.05185 7.302412  0.6520958      10.14751 
1 1 1 11 26 17 o 23.66223 7.972384  0.000000       0.000000  ?              ?         9.900632       4.471906  ?        ?         23.66223 7.972384  ?              ?        
1 1 1 11 27 0  o 77.09957 1.182814  59.65961       1.816102  60.87381       2.485715  58.26937       2.659828  77.95058 1.595908  76.24856 1.746218  0.000000       0.000000 
1 1 1 11 27 1  o 59.70189 1.158133  35.66497       1.382855  35.66497       1.382855  ?              ?         59.70189 1.158133  ?        ?         ?              ?        
1 1 1 11 27 2  o 73.56357 0.9141693 54.15799       1.344967  54.52608       1.908834  53.79507       1.895378  73.81178 1.293041  73.31535 1.292620  0.4964294      1.828339 
1 1 1 11 27 3  o 92.85931 1.011519  84.56363       1.834415  94.23864       2.993880  78.74802       2.321166  97.01744 1.542960  88.70119 1.308419  8.316246       2.023038 
1 1 1 11 27 4  o 84.33690 1.133157  71.22850       1.860274  71.26639       2.372964  71.16810       2.996433  84.37827 1.406147  84.29552 1.777338  0.8275604E-01  2.266314 
1 1 1 11 27 5  o 102.0955 1.191597  104.3274       2.427692  105.2863       3.561665  103.4952       3.317839  102.5287 1.736911  101.6622 1.631796  0.8664856      2.383194 
1 1 1 11 27 6  o 91.23134 1.006112  83.32261       1.821335  83.39718       2.754404  83.26468       2.427895  91.26081 1.509084  91.20187 1.331056  0.5894470E-01  2.012223 
1 1 1 11 27 7  o 148.7012 1.559887  222.0495       4.552394  220.5127       7.150453  223.0970       5.903413  148.2233 2.412054  149.1791 1.978633  -0.9558105     3.119774 
1 1 1 11 27 8  o 121.0002 1.331703  146.8374       3.212785  147.0179       4.376689  146.6266       4.731108  121.0943 1.807141  120.9062 1.956520  0.1881180      2.663406 
1 1 1 11 27 9  o 41.98158 1.007980  17.71600       0.8156771 17.47267       1.342069  17.85854       1.027161  41.73920 1.607684  42.22395 1.216325  -0.4847527     2.015960 
1 1 1 11 27 10 o 31.18975 1.207852  9.437533       0.7071116 10.70059       1.270420  8.870605       0.8511389 32.63416 1.946457  29.74533 1.430710  2.888834       2.415704 
1 1 1 11 27 11 o 61.80212 1.133295  38.30727       1.265029  38.52150       2.370172  38.22194       1.495915  61.86179 1.915699  61.74244 1.211415  0.1193581      2.266590 
1 1 1 11 27 12 o 46.60289 1.222065  21.60341       1.061215  22.56343       1.899277  21.16764       1.279593  47.29424 2.007937  45.91153 1.393542  1.382710       2.444130 
1 1 1 11 27 13 f 27.55477 2.206713  7.835530       1.201662  9.436677       1.735499  6.360981       1.665476  30.32818 2.861199  24.78137 3.360339  5.546814       4.413427 
1 1 1 11 27 14 o 32.10935 3.105620  12.46322       1.625272  8.508018       2.947644  14.19094       1.948174  27.07347 5.630511  37.14524 2.622374  -10.07177      6.211239 
1 1 1 11 27 15 o 15.39827 4.336173  2.218144       1.974717  2.611816       2.421447  1.436470       3.412091  15.65779 5.810869  15.13874 6.437654  0.5190477      8.672346 
1 1 1 11 27 16 o 14.03365 6.764355  0.000000       0.000000  ?              ?         -2.333102      5.646425  ?        ?         14.03365 6.764355  ?              ?        
1 1 1 11 27 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 11 28 0  o 125.6219 3.387024  158.6114       8.495999  158.6114       8.495999  158.6114       8.495999  125.6219 3.387024  125.6219 3.387024  0.000000       0.000000 
1 1 1 11 28 1  o 166.8257 1.669641  277.3610       5.472182  270.1958       7.060816  288.1373       8.659165  164.1846 2.150268  169.4667 2.554828  -5.282120      3.339281 
1 1 1 11 28 2  o 149.7868 1.805825  224.6756       5.290363  223.1455       6.794010  227.0322       8.431921  149.1895 2.276973  150.3841 2.803463  -1.194550      3.611649 
1 1 1 11 28 3  o 148.8962 1.393508  221.7798       4.145072  229.0159       6.038552  215.3321       5.700112  151.1857 1.997065  146.6068 1.944013  4.578827       2.787016 
1 1 1 11 28 4  o 33.84190 1.021428  11.63979       0.6748098 10.57880       1.048999  12.38882       0.8813863 32.50145 1.613773  35.18234 1.252598  -2.680897      2.042857 
1 1 1 11 28 5  o 72.30981 0.9921547 52.34103       1.433348  52.20910       1.981035  52.48597       2.076450  72.21604 1.371603  72.40357 1.433942  -0.1875305     1.984309 
1 1 1 11 28 6  o 57.03564 1.155899  32.44794       1.277801  33.13909       2.092461  32.03693       1.613618  57.50646 1.819327  56.56483 1.426344  0.9416275      2.311797 
1 1 1 11 28 7  o 126.9973 1.373769  161.8345       3.480658  163.2233       4.769043  160.2515       5.091557  127.5939 1.868837  126.4007 2.014055  1.193192       2.747539 
1 1 1 11 28 8  o 129.1619 1.284938  167.4089       3.316646  164.9515       4.766106  169.7163       4.618279  128.2335 1.858369  130.0902 1.775030  -1.856644      2.569877 
1 1 1 11 28 9  o 87.40473 1.370418  0.000000       0.000000  ?              ?         76.56681       2.395621  ?        ?         87.40473 1.370418  ?              ?        
1 1 1 11 28 10 o 37.39017 1.075463  13.82233       0.7919639 15.25929       1.255899  12.87370       1.020425  38.96844 1.611431  35.81190 1.424701  3.156548       2.150926 
1 1 1 11 28 11 o 24.55090 1.784106  5.947915       0.7164422 6.372847       1.577345  5.837463       0.8041817 25.00561 3.153982  24.09618 1.668691  0.9094276      3.568211 
1 1 1 11 28 12 o 28.02573 1.755233  7.860780       0.8775715 8.202877       1.690467  7.734575       1.026765  28.35032 2.981390  27.70114 1.853291  0.6491814      3.510466 
1 1 1 11 28 13 o 17.28660 4.502430  2.647868       1.572412  3.922366       4.201567  2.440290       1.695634  19.49485 7.549014  15.07835 4.909165  4.416492       9.004861 
1 1 1 11 28 14 f 15.27190 4.058523  2.176982       1.630924  2.941999       2.712317  1.743730       2.041152  16.68409 6.158298  13.85971 5.287890  2.824377       8.117045 
1 1 1 11 28 15 o 22.77954 4.613534  6.663784       2.222406  5.276891       2.962762  8.448161       3.360613  20.12510 6.484647  25.43399 6.564157  -5.308887      9.227069 
1 1 1 11 28 16 o 14.86965 7.123302  0.000000       0.000000  ?              ?         0.8930470      6.026294  ?        ?         14.86965 7.123302  ?              ?        
1 1 1 11 29 0  o 209.0048 2.712485  438.8855       11.32970  441.6618       16.08332  436.1508       15.96258  209.6609 3.838429  208.3486 3.833637  0.000000       0.000000 
1 1 1 11 29 1  o 38.92389 1.006819  14.97747       0.7312022 15.68892       1.307052  14.65340       0.8821586 39.58122 1.651101  38.26655 1.152650  1.314667       2.013638 
1 1 1 11 29 2  o 145.1078 1.607559  212.9431       4.342432  216.1167       5.276356  206.2814       7.644535  146.8762 1.796192  143.3394 2.666586  3.536819       3.215118 
1 1 1 11 29 3  o 83.79440 0.9716000 70.29822       1.582542  70.31026       2.013771  70.27876       2.559072  83.81496 1.201320  83.77384 1.527369  0.4111481E-01  1.943200 
1 1 1 11 29 4  o 91.81557 1.095715  84.44007       2.011552  86.22522       2.835656  82.63181       2.853960  92.79442 1.527924  90.83673 1.570928  1.957687       2.191430 
1 1 1 11 29 5  o 66.06799 1.210565  43.12181       1.340748  44.85236       2.838457  42.62481       1.521139  66.87642 2.122166  65.25957 1.165453  1.616852       2.421129 
1 1 1 11 29 6  o 31.44803 1.085340  10.05415       0.6631261 9.237477       1.048306  10.59893       0.8561948 30.36046 1.726433  32.53560 1.315781  -2.175146      2.170680 
1 1 1 11 29 7  o 57.87637 0.9039326 33.39747       1.022618  34.21421       1.638156  32.87598       1.308993  58.44583 1.401431  57.30692 1.142090  1.138916       1.807865 
1 1 1 11 29 8  o 98.11392 1.300164  96.28472       2.496264  98.48787       3.983876  94.86060       3.203016  98.99406 2.012179  97.23379 1.647070  1.760277       2.600328 
1 1 1 11 29 9  o 38.02715 1.070956  14.53396       0.7730454 14.43169       1.318085  14.58759       0.9544293 37.90461 1.738687  38.14968 1.250901  -0.2450638     2.141912 
1 1 1 11 29 10 o 9.338505 2.425355  0.7325598      0.5828062 0.4184123      1.023933  0.8831073      0.7088287 9.127099 3.668088  9.549911 3.174037  -0.4228115     4.850709 
1 1 1 11 29 11 o 48.61730 0.9675081 23.87009       0.9224690 23.01246       1.440483  24.46630       1.201052  47.85175 1.505152  49.38285 1.216061  -1.531101      1.935016 
1 1 1 11 29 12 o 33.59735 1.569822  11.38248       0.9159902 11.61421       1.828709  11.30486       1.058326  33.70029 2.713195  33.49440 1.579856  0.2058945      3.139645 
1 1 1 11 29 13 o 41.12310 2.804014  18.39159       1.713092  17.27528       4.072290  18.63161       1.888300  39.50043 5.154742  42.74577 2.208757  -3.245342      5.608027 
1 1 1 11 29 14 o 41.99677 2.373184  19.26044       1.852747  16.30593       3.115820  20.87650       2.304404  38.97523 3.997180  45.01831 2.559407  -6.043079      4.746369 
1 1 1 11 29 15 o 14.67977 4.822977  0.5113716      2.805242  0.6216718      3.090701  -0.4355862E-02 6.683114  13.20511 5.856843  16.15442 7.664320  -2.949308      9.645953 
1 1 1 11 29 16 o 12.19147 5.861548  0.000000       0.000000  ?              ?         -2.207309      4.174105  ?        ?         12.19147 5.861548  ?              ?        
1 1 1 11 30 0  o 8.487299 3.330468  1.007451       0.8244140 1.182145       1.039707  0.7116045      1.353020  8.935050 4.600462  8.039547 4.817033  0.000000       0.000000 
1 1 1 11 30 1  o 190.1122 2.164794  359.8766       7.636539  372.8591       13.74976  354.0857       9.183090  192.3801 3.573593  187.8444 2.444334  4.535629       4.329588 
1 1 1 11 30 2  o 140.1084 1.769576  197.0360       4.779461  196.9722       7.888488  197.0730       6.007687  140.0222 2.816870  140.1946 2.142625  -0.1723785     3.539152 
1 1 1 11 30 3  o 48.18039 1.124792  23.20374       0.9846980 23.36044       1.827814  23.13966       1.168811  48.27907 1.892967  48.08170 1.215442  0.1973686      2.249583 
1 1 1 11 30 4  o 64.56581 1.200181  40.07806       1.431169  46.14025       2.659983  37.60815       1.697868  67.84359 1.960379  61.28802 1.385155  6.555565       2.400363 
1 1 1 11 30 5  o 27.08674 1.267377  7.304070       0.6674975 7.568218       1.087610  7.144454       0.8454503 27.46968 1.979656  26.70380 1.583015  0.7658863      2.534753 
1 1 1 11 30 6  o 85.67338 1.004504  73.29861       1.700153  74.91264       2.630267  72.14032       2.228203  86.47077 1.520900  84.87598 1.312622  1.594788       2.009008 
1 1 1 11 30 7  o 72.17894 0.9475930 52.15216       1.346969  52.56321       2.100247  51.86496       1.755562  72.40659 1.450315  71.95129 1.219966  0.4552994      1.895186 
1 1 1 11 30 8  o 69.43759 0.9469527 48.49853       1.304676  46.84795       1.953918  49.82656       1.752632  68.35663 1.429209  70.51856 1.242674  -2.161934      1.893905 
1 1 1 11 30 9  o 102.2323 1.208280  105.0472       2.469580  103.7456       3.437618  106.4353       3.550125  101.5836 1.692015  102.8810 1.725354  -1.297485      2.416560 
1 1 1 11 30 10 o 70.21010 0.9952977 49.48848       1.377298  49.45890       2.137026  49.50949       1.801306  70.16924 1.522766  70.25097 1.282051  -0.8173370E-01 1.990595 
1 1 1 11 30 11 o 47.76395 1.085064  22.95224       1.028148  22.84990       1.554091  23.03190       1.371086  47.65215 1.630662  47.87576 1.431921  -0.2236137     2.170128 
1 1 1 11 30 12 o 29.66405 4.291173  15.02567       1.093208  3.376714       5.778832  15.45803       1.113311  20.14997 8.463919  39.17813 1.420832  -19.02816      8.582347 
1 1 1 11 30 13 o 45.75970 2.760634  24.84573       2.064220  17.28282       3.956933  27.67345       2.419538  39.51123 5.007354  52.00819 2.326113  -12.49696      5.521267 
1 1 1 11 30 14 o 10.91584 3.449245  0.2338149      0.7121910 1.417681       3.164838  0.1706666      0.7309386 14.57399 6.198833  7.257682 3.027152  7.316308       6.898491 
1 1 1 11 30 15 o 20.39914 5.332321  6.132730       2.616865  5.485279       3.001580  8.183964       5.342614  19.60582 6.531550  21.19246 8.430506  -1.586641      10.66464 
1 1 1 11 30 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 11 31 0  o 36.06244 1.387360  12.37790       0.8749966 11.61714       1.005913  14.74327       1.773724  33.97490 1.486506  38.14999 2.342941  0.000000       0.000000 
1 1 1 11 31 1  o 97.08644 1.047798  93.22227       1.993290  100.0437       3.200736  88.90070       2.547618  99.94042 1.601322  94.23245 1.351773  5.707970       2.095596 
1 1 1 11 31 2  o 98.28420 1.038596  96.27372       1.993309  94.66499       2.546224  98.82034       3.203586  97.24261 1.309212  99.32579 1.612666  -2.083176      2.077192 
1 1 1 11 31 3  o 52.06334 0.8120590 26.97660       0.8430955 25.02483       1.141194  29.32200       1.250990  50.00211 1.141146  54.12457 1.155658  -4.122459      1.624118 
1 1 1 11 31 4  o 46.29492 0.8970025 21.56341       0.8226541 20.63984       1.237141  22.29550       1.101461  45.39742 1.362568  47.19243 1.166989  -1.795010      1.794005 
1 1 1 11 31 5  o 80.63541 1.034184  65.12623       1.666527  64.78407       2.308688  65.49849       2.408104  80.41705 1.435447  80.85378 1.489173  -0.4367218     2.068367 
1 1 1 11 31 6  o 7.629144 2.259684  0.3542240E-01  0.5763385 0.3804820      0.8975901 -0.2066402     0.7517870 8.622280 3.447140  6.636008 2.922654  1.986272       4.519368 
1 1 1 11 31 7  o 60.75071 0.9147629 37.10118       1.097600  36.19675       1.679754  37.77507       1.449958  60.09218 1.397648  61.40924 1.180570  -1.317062      1.829526 
1 1 1 11 31 8  o 74.26814 1.121102  53.31348       1.602859  63.13220       2.743320  48.22418       1.975049  79.22779 1.731287  69.30848 1.424825  9.919312       2.242204 
1 1 1 11 31 9  f 63.92254 0.9439552 41.21873       1.191745  39.52237       1.814512  42.50559       1.580402  62.74088 1.446037  65.10421 1.213748  -2.363335      1.887910 
1 1 1 11 31 10 o 18.72468 1.718938  3.469943       0.6186700 3.852629       1.051398  3.267263       0.7651589 19.46655 2.700525  17.98280 2.127475  1.483755       3.437875 
1 1 1 11 31 11 o 13.79835 2.336200  1.943682       0.6172918 2.489544       1.042563  1.649017       0.7659929 15.18976 3.501204  12.40693 3.094008  2.782828       4.672399 
1 1 1 11 31 12 o 29.12334 1.543217  8.991849       0.8108732 7.799118       1.457320  9.526705       0.9758914 27.53829 2.645989  30.70839 1.588966  -3.170099      3.086433 
1 1 1 11 31 13 o 14.20932 4.005049  1.696112       1.597179  0.9945685      3.171648  1.934462       1.848696  14.48527 6.184625  13.93337 5.090392  0.5518980      8.010098 
1 1 1 11 31 14 o 18.97353 5.089026  4.372637       2.260823  3.889978       2.511882  6.431528       5.187946  17.50443 5.975050  20.44263 8.239632  -2.938202      10.17805 
1 1 1 11 31 15 o 18.99761 7.327735  0.000000       0.000000  ?              ?         6.230365       3.950782  ?        ?         18.99761 7.327735  ?              ?        
1 1 1 11 32 0  f 93.39896 1.357780  87.50266       2.532603  90.63191       3.578908  84.36385       3.584380  95.07906 1.883719  91.71886 1.955984  0.000000       0.000000 
1 1 1 11 32 1  f 88.02446 0.9200755 77.58642       1.619755  76.94781       2.287083  78.22906       2.294291  87.66076 1.304508  88.38817 1.297850  -0.7274094     1.840151 
1 1 1 11 32 2  o 61.70078 0.9309309 38.14867       1.147353  37.54013       1.656926  38.70927       1.590326  61.22532 1.353137  62.17624 1.278886  -0.9509163     1.861862 
1 1 1 11 32 3  o 58.91502 0.8920394 34.76927       1.017237  34.81391       1.286306  34.69476       1.662020  58.97505 1.090551  58.85498 1.411962  0.1200676      1.784079 
1 1 1 11 32 4  f 82.61327 1.059867  67.75425       1.686777  70.82250       2.818335  66.04178       2.105520  84.03209 1.676939  81.19444 1.296591  2.837654       2.119735 
1 1 1 11 32 5  o 44.12239 0.9751361 19.48159       0.8375920 19.65242       1.351928  19.37516       1.067059  44.26745 1.527000  43.97733 1.213192  0.2901192      1.950272 
1 1 1 11 32 6  o 79.05193 1.097124  62.51374       1.640479  63.18059       2.830184  62.17634       2.013168  79.33102 1.783782  78.77285 1.277831  0.5581665      2.194249 
1 1 1 11 32 7  o 22.10404 1.510027  4.827263       0.6606663 5.743297       1.024427  4.174979       0.8644569 23.86172 2.146590  20.34636 2.124353  3.515356       3.020054 
1 1 1 11 32 8  o 36.39212 1.081956  13.32031       0.7683704 13.21560       1.226790  13.38791       0.9856449 36.25666 1.691813  36.52757 1.349179  -0.2709045     2.163912 
1 1 1 11 32 9  o 62.43304 0.9375613 39.11234       1.154637  39.22255       1.787967  39.03350       1.512251  62.48891 1.430628  62.37716 1.212184  0.1117592      1.875123 
1 1 1 11 32 10 o 32.39905 1.152504  10.71974       0.7262604 9.876937       1.145101  11.28689       0.9393619 31.28918 1.829867  33.50892 1.401660  -2.219734      2.305008 
1 1 1 11 32 11 o 14.81322 3.744299  1.950851       0.7467293 0.8833514      4.067452  1.988085       0.7596405 15.97409 6.915707  13.65234 2.872647  2.321756       7.488598 
1 1 1 11 32 12 o 50.34251 2.526495  31.98310       1.555777  20.02203       4.131371  33.95958       1.679405  42.66824 4.841272  58.01677 1.447344  -15.34853      5.052991 
1 1 1 11 32 13 o 39.80499 1.889937  14.99376       1.330723  13.45538       1.525031  19.90317       2.724338  36.21924 2.105278  43.39075 3.139307  -7.171509      3.779873 
1 1 1 11 32 14 o 24.89485 4.067729  8.994055       1.932234  10.16608       2.256915  5.776879       3.739243  30.23027 3.732872  19.55943 7.228509  10.67084       8.135458 
1 1 1 11 32 15 f 17.43177 6.974824  0.000000       0.000000  ?              ?         4.993216       3.679034  ?        ?         17.43177 6.974824  ?              ?        
1 1 1 11 33 0  o 70.25818 1.190807  49.55082       1.652129  49.76370       2.181165  49.26430       2.530485  70.45213 1.549645  70.06423 1.808502  0.000000       0.000000 
1 1 1 11 33 1  o 80.73309 0.9383859 65.41078       1.508191  66.61323       2.047867  63.98558       2.229497  81.55277 1.255547  79.91340 1.394946  1.639374       1.876772 
1 1 1 11 33 2  o 57.51114 0.8332874 33.22949       0.9501323 33.95481       1.270754  32.30993       1.430822  58.23149 1.091123  56.79079 1.259731  1.440704       1.666575 
1 1 1 11 33 3  o 51.11966 0.8890104 26.18362       0.9055168 26.17897       1.339683  26.18754       1.228692  51.11117 1.310558  51.12816 1.201580  -0.1699066E-01 1.778021 
1 1 1 11 33 4  o 69.16702 0.9362145 48.01289       1.286667  47.28468       1.925153  48.60077       1.729737  68.68365 1.401464  69.65039 1.241728  -0.9667435     1.872429 
1 1 1 11 33 5  o 79.53595 1.102566  63.43729       1.654213  63.54416       2.863128  63.38374       2.026716  79.54370 1.799720  79.52821 1.274212  0.1549530E-01  2.205133 
1 1 1 11 33 6  o 18.50390 1.720254  3.443021       0.6255031 3.566990       0.9881381 3.360133       0.8079951 18.76248 2.633282  18.24533 2.214252  0.5171547      3.440507 
1 1 1 11 33 7  o 22.95113 1.362065  5.377403       0.6126426 4.878234       0.9401236 5.745845       0.8076925 21.99447 2.137182  23.90780 1.689182  -1.913330      2.724130 
1 1 1 11 33 8  o 72.41545 0.9645971 52.70464       1.385978  52.11453       2.089651  53.16813       1.851944  72.03513 1.450439  72.79577 1.272013  -0.7606354     1.929194 
1 1 1 11 33 9  o 68.95380 0.9902520 48.02974       1.342702  46.26237       2.078332  49.29584       1.759082  67.82759 1.532070  70.07999 1.255053  -2.252403      1.980504 
1 1 1 11 33 10 o 61.77813 0.9683620 38.51320       1.186921  37.57666       1.783155  39.25824       1.590444  61.07486 1.459811  62.48140 1.272734  -1.406540      1.936724 
1 1 1 11 33 11 o 15.20710 2.315866  2.406116       0.6373450 2.741918       1.174614  2.265999       0.7587518 15.79746 3.765691  14.61673 2.696759  1.180730       4.631731 
1 1 1 11 33 12 o 30.11350 2.656236  9.367563       1.599771  9.367563       1.599771  ?              ?         30.11350 2.656236  ?        ?         ?              ?        
1 1 1 11 33 13 o 11.46896 3.330934  0.9855335      1.128385  1.215565       1.287074  0.2214244      2.345780  11.25983 4.224949  11.67810 5.150756  -0.4182720     6.661868 
1 1 1 11 33 14 o 24.58528 3.930668  7.693073       1.595596  7.370615       1.782800  8.991127       3.576949  25.56377 3.486966  23.60679 7.045685  1.956982       7.861336 
1 1 1 11 34 0  o 38.92299 1.219300  15.12660       0.9056792 14.79037       1.124172  15.74846       1.528820  38.34915 1.470410  39.49683 1.945420  0.000000       0.000000 
1 1 1 11 34 1  o 82.90224 0.8968769 68.80922       1.486499  66.91219       2.068381  70.83572       2.137791  81.72169 1.265503  84.08280 1.271242  -2.361115      1.793754 
1 1 1 11 34 2  o 65.91490 1.008667  44.41408       1.247860  46.19645       1.538249  40.98364       2.134044  67.91651 1.132456  63.91328 1.669484  4.003227       2.017333 
1 1 1 11 34 3  o 21.11620 1.345042  4.444347       0.5531684 4.330292       0.7020486 4.631102       0.8983521 20.77184 1.689905  21.46057 2.093030  -0.6887283     2.690084 
1 1 1 11 34 4  o 9.133007 2.425277  0.6346115      0.6031026 0.4795097      0.8918234 0.7653192      0.8186932 8.833561 3.466117  9.432454 3.393215  -0.5988932     4.850554 
1 1 1 11 34 5  o 33.85002 1.097823  11.44351       0.7272345 11.83214       1.163257  11.19417       0.9317693 34.30415 1.695505  33.39589 1.395036  0.9082603      2.195646 
1 1 1 11 34 6  o 67.97318 0.9393642 46.35992       1.268574  46.32092       1.906320  46.39091       1.699509  67.93462 1.403055  68.01174 1.249423  -0.7711792E-01 1.878728 
1 1 1 11 34 7  o 72.38507 1.009626  52.63484       1.428147  52.50657       2.274430  52.71833       1.834999  72.28033 1.573340  72.48981 1.265694  -0.2094803     2.019252 
1 1 1 11 34 8  o 37.74753 1.044261  14.38980       0.7749326 13.92751       1.202128  14.71849       1.013658  37.20771 1.615428  38.28735 1.323750  -1.079639      2.088522 
1 1 1 11 34 9  o 48.93056 1.014517  24.11797       0.9924275 23.51108       1.409898  24.71398       1.397197  48.31442 1.459086  49.54670 1.409980  -1.232273      2.029033 
1 1 1 11 34 10 o 36.83226 1.381906  14.19151       0.9298009 12.69343       1.652589  14.88539       1.124704  35.24580 2.344377  38.41872 1.463746  -3.172916      2.763812 
1 1 1 11 34 11 o 28.68180 1.484155  8.106577       0.7872515 9.105759       1.450116  7.689026       0.9374222 29.80333 2.432808  27.56026 1.700677  2.243073       2.968309 
1 1 1 11 34 12 o 26.24949 2.457775  7.017016       1.166884  6.536417       1.365314  8.319387       2.247541  25.00982 2.729556  27.48917 4.088049  -2.479345      4.915549 
1 1 1 11 34 13 o 17.58254 3.831684  3.563150       1.309999  3.563150       1.309999  ?              ?         17.58254 3.831684  ?        ?         ?              ?        
1 1 1 11 34 14 o 13.27017 4.881945  2.134840       1.702950  2.134840       1.702950  ?              ?         13.27017 4.881945  ?        ?         ?              ?        
1 1 1 11 35 0  o 31.87227 1.663808  11.29157       0.8960367 12.43967       1.064196  8.495176       1.660860  35.14064 1.520331  28.60391 2.960004  0.000000       0.000000 
1 1 1 11 35 1  o 63.48729 0.7888336 40.37211       1.001359  41.00406       1.436109  39.77413       1.396974  63.96986 1.122489  63.00471 1.108626  0.9651413      1.577667 
1 1 1 11 35 2  o 57.62478 0.8951331 33.31803       1.031110  34.24270       1.450336  32.37299       1.466214  58.43683 1.240943  56.81272 1.290392  1.624111       1.790266 
1 1 1 11 35 3  o 38.38416 0.9033583 14.99571       0.6830831 16.63781       0.9254574 13.03041       1.012443  40.73897 1.135838  36.02934 1.405026  4.709633       1.806717 
1 1 1 11 35 4  o 27.90777 1.164010  7.809585       0.6487832 8.132575       0.9487620 7.525895       0.8891705 28.44684 1.667605  27.36870 1.624429  1.078140       2.328020 
1 1 1 11 35 5  o 68.19633 0.9354984 46.66475       1.267313  46.65830       1.906119  46.66985       1.696622  68.17878 1.397883  68.21387 1.243605  -0.3509521E-01 1.870997 
1 1 1 11 35 6  f 42.98502 1.062172  18.56268       0.9130748 18.23029       1.285089  18.90154       1.297567  42.59560 1.508476  43.37443 1.495774  -0.7788277     2.124345 
1 1 1 11 35 7  o 58.22425 0.9793501 33.86663       1.104205  34.78029       1.814279  33.32908       1.391629  58.81385 1.542391  57.63465 1.207284  1.179199       1.958700 
1 1 1 11 35 8  o 57.57900 0.9634087 33.50882       1.095629  32.30723       1.670530  34.41583       1.451385  56.63931 1.474710  58.51870 1.240104  -1.879398      1.926817 
1 1 1 11 35 9  o 67.97490 1.816814  50.08117       1.714061  43.50915       4.379867  51.26973       1.862620  64.57571 3.391264  71.37408 1.304829  -6.798363      3.633628 
1 1 1 11 35 10 o 35.78006 1.281081  12.80626       0.8581242 13.48125       1.523834  12.49281       1.038432  36.37802 2.094444  35.18210 1.475796  1.195915       2.562161 
1 1 1 11 35 11 o 27.44428 2.557626  8.863900       1.192001  10.19752       1.462594  6.225934       2.057041  31.48621 2.322594  23.40235 4.557561  8.083862       5.115252 
1 1 1 11 35 12 o 43.85976 1.694979  19.48551       1.331309  18.75720       1.556056  21.47472       2.571616  42.76952 1.819118  44.94999 2.860530  -2.180473      3.389958 
1 1 1 11 35 13 o 10.83915 4.300718  1.086900       1.387052  1.086900       1.387052  ?              ?         10.83915 4.300718  ?        ?         ?              ?        
1 1 1 11 36 0  o 28.15646 3.258759  9.932390       0.9554860 10.35247       1.024585  7.129379       2.646638  32.01789 1.608649  24.29504 6.315876  0.000000       0.000000 
1 1 1 11 36 1  o 98.74399 1.251353  98.41173       2.328919  99.14486       2.857421  96.96098       4.019526  99.38758 1.437514  98.10039 2.048680  1.287193       2.502706 
1 1 1 11 36 2  o 100.0392 1.079044  100.4814       2.130490  100.3645       2.794901  100.6435       3.291603  100.0040 1.397395  100.0744 1.644578  -0.7044220E-01 2.158089 
1 1 1 11 36 3  o 50.61155 1.083248  25.70252       0.9582121 25.67280       1.111588  25.78847       1.890437  50.60981 1.098194  50.61329 1.867531  -0.3471375E-02 2.166496 
1 1 1 11 36 4  o 41.72215 0.9665292 17.48735       0.8049600 17.17819       1.169407  17.76576       1.109708  41.36610 1.413485  42.07819 1.318626  -0.7120934     1.933058 
1 1 1 11 36 5  o 64.95159 0.9500422 42.58838       1.223591  40.35794       1.826155  44.40555       1.648317  63.38030 1.440633  66.52288 1.238910  -3.142582      1.900084 
1 1 1 11 36 6  o 72.22330 0.9613258 52.40467       1.379833  52.24614       2.069150  52.53162       1.851670  72.10713 1.434775  72.33948 1.279847  -0.2323456     1.922652 
1 1 1 11 36 7  o 29.83948 1.304694  9.074870       0.7386701 8.769715       1.250571  9.238383       0.9154237 29.39712 2.127030  30.28184 1.511506  -0.8847198     2.609388 
1 1 1 11 36 8  o 18.32028 3.831276  2.945472       0.7654081 4.407783       3.810623  2.883994       0.7813319 19.82467 7.301881  16.81590 2.323195  3.008772       7.662552 
1 1 1 11 36 9  o 17.99724 2.180896  3.410382       0.7078943 3.457690       1.263913  3.388759       0.8544934 17.79904 3.675822  18.19544 2.348098  -0.3963985     4.361792 
1 1 1 11 36 10 o 30.27967 2.135102  9.359142       1.199912  9.026263       1.439431  10.11728       2.172312  29.63573 2.428541  30.92362 3.512383  -1.287897      4.270205 
1 1 1 11 36 11 o 23.14354 2.765633  5.518353       1.132056  4.950543       1.322428  7.075660       2.190069  21.59994 3.061185  24.68714 4.606957  -3.087206      5.531266 
1 1 1 11 36 12 o 24.35005 2.655962  6.322836       1.293456  6.322836       1.293456  ?              ?         24.35005 2.655962  ?        ?         ?              ?        
1 1 1 11 36 13 o 62.28479 2.501417  41.39037       3.116005  41.39037       3.116005  ?              ?         62.28479 2.501417  ?        ?         ?              ?        
1 1 1 11 37 0  o 6.011209 2.753641  0.8614431E-01  0.7148089 0.1569206      0.8625697 -0.6901318E-01 1.277135  5.663493 3.596724  6.358923 4.170578  0.000000       0.000000 
1 1 1 11 37 1  o 71.95779 0.8417469 51.90789       1.211226  52.87468       1.730775  50.97998       1.695629  72.61402 1.191764  71.30157 1.189054  1.312447       1.683494 
1 1 1 11 37 2  o 56.94881 0.9575428 32.61387       1.048991  32.77686       1.316424  32.33035       1.736227  57.17361 1.151251  56.72402 1.530416  0.4495850      1.915086 
1 1 1 11 37 3  o 30.38606 0.9976830 9.351316       0.5950311 9.713989       0.7792987 8.844262       0.9214541 31.11275 1.252378  29.65938 1.553394  1.453375       1.995366 
1 1 1 11 37 4  f 7.133769 2.251616  -0.3523224     0.6463232 -0.4473200     0.8563310 -0.2265695     0.9852449 6.649678 3.008864  7.617860 3.350498  -0.9681816     4.503232 
1 1 1 11 37 5  o 71.24155 1.123191  51.27925       1.588880  52.94246       2.143964  49.25282       2.366514  72.55889 1.477396  69.92421 1.692199  2.634682       2.246383 
1 1 1 11 37 6  o 36.76788 1.114848  13.31264       0.8098630 11.10272       1.059217  16.42262       1.256535  33.17711 1.596307  40.35866 1.556710  -7.181545      2.229696 
1 1 1 11 37 7  o 17.31098 2.728537  2.876850       0.7631948 3.857947       1.785172  2.657428       0.8442361 18.52460 4.785738  16.09735 2.622282  2.427248       5.457074 
1 1 1 11 37 8  o 59.15984 1.109038  35.81436       1.243477  33.91169       2.098404  36.84409       1.543714  57.82975 1.814295  60.48994 1.276009  -2.660191      2.218077 
1 1 1 11 37 9  o 79.14948 1.589384  63.59913       2.357670  62.75275       2.864703  65.37588       4.150598  78.63805 1.821449  79.66090 2.605166  -1.022850      3.178768 
1 1 1 11 37 10 o 35.11529 1.808964  12.81762       1.196229  12.80265       1.466022  12.84743       2.069257  35.31657 2.075545  34.91401 2.963362  0.4025688      3.617928 
1 1 1 11 37 11 o 31.88269 2.094498  11.36460       1.226001  12.38904       1.515232  9.422459       2.086291  34.53408 2.193820  29.23130 3.568591  5.302784       4.188996 
1 1 1 11 37 12 f 20.32467 6.968891  6.495346       3.417321  6.495346       3.417321  ?              ?         20.32467 6.968891  ?        ?         ?              ?        
1 1 1 11 38 0  o 109.0808 2.222843  119.8053       4.844903  119.8053       4.844903  119.8053       4.844903  109.0808 2.222843  109.0808 2.222843  0.000000       0.000000 
1 1 1 11 38 1  o 42.60841 0.8881152 18.24909       0.7468985 18.03939       1.149830  18.40216       0.9823745 42.38356 1.356457  42.83326 1.146743  -0.4497032     1.776230 
1 1 1 11 38 2  o 25.10740 1.240441  6.349563       0.6213936 6.942351       0.8886310 5.782342       0.8692557 26.26046 1.691957  23.95433 1.814402  2.306122       2.480881 
1 1 1 11 38 3  o 20.97582 1.369440  4.398596       0.5716031 3.989857       0.7638169 4.918871       0.8617525 19.88074 1.920997  22.07089 1.952237  -2.190151      2.738879 
1 1 1 11 38 4  f 30.82853 1.436198  10.11677       0.7977428 8.436450       1.421513  10.88924       0.9638241 28.76955 2.470516  32.88751 1.465335  -4.117958      2.872396 
1 1 1 11 38 5  o 19.94602 2.445910  4.529346       0.8801004 3.231681       1.447646  5.290181       1.108476  17.12442 4.243107  22.76762 2.434326  -5.643200      4.891820 
1 1 1 11 38 6  o 36.76895 1.058862  13.57525       0.7761756 14.38133       1.155145  12.91175       1.048014  37.75268 1.529885  35.78523 1.464311  1.967449       2.117724 
1 1 1 11 38 7  o 22.51812 1.966073  5.630250       0.8011709 3.843523       1.229086  6.950326       1.056460  18.89977 3.373003  26.13647 2.021046  -7.236691      3.932147 
1 1 1 11 38 8  o 22.70502 1.816355  5.571399       0.7768723 4.288496       1.233517  6.414799       1.000151  20.30068 3.038118  25.10936 1.991589  -4.808678      3.632711 
1 1 1 11 38 9  o 29.15215 1.949456  8.436378       1.027489  7.877545       1.201100  9.961235       1.984050  27.68276 2.169401  30.62153 3.239632  -2.938770      3.898912 
1 1 1 11 38 10 o 12.09385 3.221237  1.386136       0.9728426 1.165311       1.144421  1.961440       1.847183  10.81167 3.998315  13.37603 5.051630  -2.564367      6.442475 
1 1 1 11 38 11 o 11.71778 3.260672  1.158502       1.023797  0.7220990      1.201765  2.313371       1.954978  9.705296 3.943985  13.73026 5.193545  -4.024962      6.521344 
1 1 1 11 38 12 o 30.92665 2.757290  10.36218       1.705474  10.36218       1.705474  ?              ?         30.92665 2.757290  ?        ?         ?              ?        
1 1 1 11 39 0  o 29.69889 1.480386  9.241267       0.8198577 9.777894       1.023167  8.278638       1.370378  31.07081 1.656442  28.32697 2.454051  0.000000       0.000000 
1 1 1 11 39 1  o 64.20602 0.8534116 41.42239       1.093891  41.39583       1.595453  41.44595       1.502702  64.17735 1.243003  64.23470 1.169696  -0.5735016E-01 1.706823 
1 1 1 11 39 2  o 45.59149 0.8608929 20.90864       0.7780219 21.02487       1.035360  20.75786       1.179197  45.75284 1.131471  45.43015 1.297814  0.3226891      1.721786 
1 1 1 11 39 3  o 44.21346 0.8469843 19.71539       0.7432953 20.27111       1.000100  19.02962       1.110978  44.92694 1.113029  43.49998 1.276987  1.426960       1.693969 
1 1 1 11 39 4  f 20.27223 1.621332  4.097434       0.6476447 5.241703       0.9940115 3.253354       0.8537269 22.69480 2.189955  17.84967 2.391437  4.845131       3.242664 
1 1 1 11 39 5  o 35.66637 1.079880  12.58864       0.7615250 14.58102       1.191950  11.21448       0.9898960 37.99453 1.568581  33.33820 1.484627  4.656330       2.159760 
1 1 1 11 39 6  o 40.78497 1.263262  16.87304       1.027950  16.67549       1.501806  17.04717       1.410015  40.53964 1.852269  41.03030 1.718261  -0.4906578     2.526523 
1 1 1 11 39 7  o 17.10496 2.364657  3.119626       0.7737347 3.147654       1.240521  3.101781       0.9898738 16.91257 3.765516  17.29735 2.861346  -0.3847828     4.729314 
1 1 1 11 39 8  o 41.82395 4.132019  19.25396       3.456347  19.25396       3.456347  ?              ?         41.82395 4.132019  ?        ?         ?              ?        
1 1 1 11 39 9  o 29.91246 1.928865  9.131380       1.110047  8.317099       1.369154  10.69332       1.896258  28.20443 2.427198  31.62049 2.998464  -3.416059      3.857730 
1 1 1 11 39 10 o 22.37074 2.576503  5.880049       0.9922350 6.050808       1.178865  5.465141       1.837589  23.82046 2.474479  20.92102 4.520003  2.899441       5.153006 
1 1 1 11 39 11 f 19.09050 3.072816  4.227215       1.072363  3.776255       1.277372  5.303756       1.973620  17.94350 3.685988  20.23749 4.917550  -2.293985      6.145633 
1 1 1 11 40 0  o 95.47906 1.420250  91.92396       2.699612  91.44956       3.661386  92.48911       3.996204  95.24342 1.923870  95.71471 2.089777  0.000000       0.000000 
1 1 1 11 40 1  o 38.05088 0.9829168 14.42738       0.7271848 15.24415       1.189739  13.94028       0.9187828 38.87207 1.530326  37.22969 1.233938  1.642380       1.965834 
1 1 1 11 40 2  o 33.93097 0.9850482 11.70501       0.6571531 12.24263       0.8659622 10.97500       1.009077  34.88432 1.241191  32.97762 1.529943  1.906704       1.970096 
1 1 1 11 40 3  o 56.27050 0.9380001 31.95756       1.049790  31.24012       1.559237  32.55241       1.419796  55.66847 1.400467  56.87253 1.248226  -1.204060      1.876000 
1 1 1 11 40 4  o 23.59512 1.459402  5.640375       0.6823429 5.872590       1.046609  5.468705       0.8998838 23.99072 2.181278  23.19952 1.939445  0.7911987      2.918805 
1 1 1 11 40 5  o 45.97150 1.222594  20.99229       1.005191  22.32486       1.937746  20.50168       1.175757  46.82626 2.069081  45.11673 1.303016  1.709522       2.445188 
1 1 1 11 40 6  o 63.03291 1.120387  39.55374       1.307864  41.95359       2.374467  38.50857       1.566989  64.24803 1.847891  61.81778 1.267426  2.430248       2.240774 
1 1 1 11 40 7  o 36.89522 1.662949  14.01353       1.185598  13.85947       1.493181  14.27636       1.950297  36.77367 2.030230  37.01676 2.634343  -0.2430840     3.325898 
1 1 1 11 40 8  o 55.52262 1.938339  31.78001       2.089968  22.69449       2.750442  44.19342       3.214943  46.08286 2.984236  64.96238 2.474465  -18.87952      3.876679 
1 1 1 11 40 9  o 24.61523 3.336327  8.596503       1.537887  4.169306       2.491300  11.32221       1.954795  17.06495 5.940615  32.16551 3.038651  -15.10056      6.672654 
1 1 1 11 40 10 o 29.82024 3.288644  0.000000       0.000000  ?              ?         9.878893       1.961363  ?        ?         29.82024 3.288644  ?              ?        
1 1 1 11 41 0  o 34.37746 1.727817  11.86330       0.9330367 11.68415       1.039078  12.60907       2.120039  33.99390 1.535053  34.76102 3.095968  0.000000       0.000000 
1 1 1 11 41 1  o 61.58153 0.8199409 38.14156       1.009819  38.59118       1.429152  37.69328       1.427049  61.94579 1.153551  61.21727 1.165561  0.7285118      1.639882 
1 1 1 11 41 2  o 68.08160 0.8987621 46.49441       1.203300  45.73030       1.559363  47.61915       1.891879  67.43279 1.156235  68.73040 1.376304  -1.297607      1.797524 
1 1 1 11 41 3  o 83.79082 1.187572  71.15985       1.919845  70.62908       3.154371  71.47215       2.419604  83.40936 1.890898  84.17228 1.437293  -0.7629242     2.375143 
1 1 1 11 41 4  o 42.47166 1.183223  18.35429       0.9572745 17.98180       1.612879  18.55687       1.189427  42.05345 1.917654  42.88988 1.386606  -0.8364334     2.366447 
1 1 1 11 41 5  o 66.53490 1.188509  45.03564       1.560303  44.42493       2.401979  45.48146       2.052263  66.05793 1.818085  67.01187 1.531268  -0.9539413     2.377018 
1 1 1 11 41 6  o 70.05209 1.519109  50.21247       2.053352  49.40288       2.577038  51.62016       3.398130  69.53725 1.852991  70.56694 2.407736  -1.029686      3.038218 
1 1 1 11 41 7  o 21.38262 2.666895  5.217510       1.029817  5.346368       1.255825  4.952964       1.799382  22.42687 2.799822  20.33838 4.539857  2.088495       5.333789 
1 1 1 11 41 8  o 11.37886 3.091495  1.273710       0.9571648 0.9849408      1.196735  1.786413       1.594614  10.26611 4.017824  12.49162 4.699623  -2.225507      6.182990 
1 1 1 11 41 9  o 39.60184 2.695805  19.53914       1.819463  13.59787       3.207037  22.35910       2.209461  33.22162 4.826732  45.98206 2.402525  -12.76044      5.391611 
1 1 1 11 42 0  o 84.25053 1.327035  71.77174       2.225196  72.88965       3.032686  70.46799       3.275078  85.00174 1.785652  83.49933 1.963552  0.000000       0.000000 
1 1 1 11 42 1  o 21.83983 1.196087  4.834186       0.5223553 4.780193       0.7305177 4.890675       0.7472091 21.71675 1.681922  21.96292 1.701070  -0.2461624     2.392175 
1 1 1 11 42 2  o 52.13065 0.9477263 27.41875       0.9879892 27.90816       1.410331  26.94712       1.384483  52.58710 1.340947  51.67421 1.339627  0.9128990      1.895453 
1 1 1 11 42 3  o 54.27220 1.158883  28.89206       1.144866  32.35909       2.168032  27.55142       1.348166  56.29960 1.925441  52.24480 1.290240  4.054802       2.317767 
1 1 1 11 42 4  o 51.53900 1.282268  26.90760       1.273774  27.83231       2.117910  26.38356       1.594358  52.09629 2.032688  50.98172 1.563657  1.114571       2.564536 
1 1 1 11 42 5  o 15.19710 2.810779  2.699667       0.8889995 3.397529       1.217164  1.901693       1.301544  17.38641 3.619831  13.00779 4.301015  4.378619       5.621558 
1 1 1 11 42 6  o 32.14335 1.700196  10.92582       1.077287  11.69611       1.443885  9.958611       1.617959  33.57843 2.150020  30.70828 2.634403  2.870150       3.400392 
1 1 1 11 42 7  o 25.04802 1.993568  6.799949       0.9849776 6.704131       1.289437  6.934195       1.526254  25.00015 2.578859  25.09590 3.040844  -0.9574699E-01 3.987135 
1 1 1 11 42 8  o 19.21309 3.463990  5.479557       1.504942  2.112464       2.849934  6.781523       1.772177  13.95423 5.906479  24.47195 3.620832  -10.51772      6.927981 
1 1 1 11 43 0  o 36.88038 2.548605  15.83680       1.128991  16.32865       1.209043  12.48722       3.155156  40.18098 1.509134  33.57978 4.868681  0.000000       0.000000 
1 1 1 11 43 1  o 47.88940 0.9673475 23.19986       0.9262630 22.45720       1.297985  23.97049       1.322218  47.10470 1.377766  48.67411 1.358236  -1.569408      1.934695 
1 1 1 11 43 2  o 5.981233 1.992814  -1.016497      0.6258468 -1.574715      0.8607449 -0.3903606     0.9116054 5.113981 2.503385  6.848484 3.101338  -1.734503      3.985629 
1 1 1 11 43 3  o 47.64769 1.287243  23.35785       1.217521  22.32721       1.811419  24.20715       1.644350  46.60531 1.943361  48.69008 1.688588  -2.084770      2.574487 
1 1 1 11 43 4  o 32.48251 1.619386  10.99518       1.040528  10.96395       1.374519  11.03710       1.592480  32.52729 2.112871  32.43772 2.454674  0.8957672E-01  3.238773 
1 1 1 11 43 5  o 28.99526 1.769105  8.933684       1.018512  9.433144       1.388688  8.352234       1.498341  29.98943 2.315296  28.00108 2.675506  1.988350       3.538210 
1 1 1 11 43 6  o 22.56059 2.189999  5.604128       0.9799734 6.108879       1.353058  5.047228       1.421238  23.78854 2.843927  21.33263 3.331135  2.455912       4.379998 
1 1 1 11 43 7  o 25.23375 2.197307  6.657312       1.072487  5.670352       1.326363  8.521368       1.822814  22.81760 2.906447  27.64989 3.296241  -4.832285      4.394615 
1 1 1 11 44 0  f 19.93769 4.015873  6.178133       0.9345796 6.392686       0.9842234 4.210830       2.980318  24.84974 2.005837  15.02565 7.777247  0.000000       0.000000 
1 1 1 11 44 1  o 43.05790 1.382013  19.13239       1.165171  18.99952       1.839741  19.22138       1.505625  42.79819 2.149321  43.31761 1.737890  -0.5194244     2.764026 
1 1 1 11 44 2  o 47.44258 1.435104  23.29255       1.360983  23.52448       1.900446  23.04838       1.949950  47.71453 1.991476  47.17062 2.066912  0.5439148      2.870209 
1 1 1 11 44 3  o 9.225653 2.785997  0.3616088      0.9045807 0.4301502      1.365655  0.3080284      1.207445  9.531866 4.063635  8.919438 3.812347  0.6124277      5.571994 
1 1 1 11 44 4  o 35.30401 1.560904  13.05743       1.100952  12.48303       1.515407  13.69948       1.602177  34.49151 2.196783  36.11651 2.218068  -1.624996      3.121807 
1 1 1 11 44 5  o 39.69951 2.188022  0.000000       0.000000  ?              ?         16.49205       1.737268  ?        ?         39.69951 2.188022  ?              ?        
1 1 1 11 44 6  o 6.335245 3.040487  -1.289210      1.110686  -1.289210      1.110686  ?              ?         6.335245 3.040487  ?        ?         ?              ?        
1 1 1 11 45 0  o 34.11077 3.955369  12.92289       2.636741  12.92289       2.636741  12.92289       2.636741  34.11077 3.955369  34.11077 3.955369  0.000000       0.000000 
1 1 1 11 45 1  o 29.32455 2.401428  8.197831       0.9406213 11.53940       2.773756  7.763621       0.9998683 31.20866 4.443889  27.44044 1.821888  3.768217       4.802856 
1 1 1 11 45 2  o 33.17097 2.909199  14.83968       1.468819  7.968439       2.605021  18.04234       1.778482  24.75162 5.411311  41.59032 2.138096  -16.83870      5.818397 
1 1 1 11 45 3  o 34.44548 2.774719  15.95461       1.454168  8.340128       2.532065  19.70200       1.776313  25.42305 5.159595  43.46792 2.043246  -18.04487      5.549439 
1 1 1 11 45 4  o 22.35053 3.128852  7.588347       1.288053  3.041792       2.372803  9.487841       1.533696  14.95092 5.702166  29.75014 2.577628  -14.79922      6.257704 
1 1 1 11 46 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 11 46 1  o 11.98304 5.242023  0.9940307      2.385102  0.9940307      2.385102  ?              ?         11.98304 5.242023  ?        ?         ?              ?        
1 1 1 12 0  0  o 335.1530 8.581815  1126.808       57.44083  1126.808       57.44083  1126.808       57.44083  335.1530 8.581815  335.1530 8.581815  0.000000       0.000000 
1 1 1 12 0  1  o 94.07315 1.620151  89.54913       2.902345  85.69788       4.852910  91.69373       3.621371  92.45107 2.629280  95.69524 1.893791  0.000000       0.000000 
1 1 1 12 0  2  o 230.6335 4.185200  533.2415       19.26836  543.0781       27.74815  524.0814       26.77694  232.6842 5.971336  228.5827 5.865726  0.000000       0.000000 
1 1 1 12 0  3  o 218.0098 2.805433  475.9671       12.22307  474.3954       17.23878  477.5562       17.33367  217.6479 3.963179  218.3717 3.971779  0.000000       0.000000 
1 1 1 12 0  4  o 89.16623 1.279411  79.56012       2.278762  77.46346       3.174584  81.78876       3.272980  87.95382 1.806386  90.37863 1.812329  0.000000       0.000000 
1 1 1 12 0  5  o 168.9816 2.691996  285.4826       8.577419  284.2653       10.50800  287.9132       14.84847  168.4944 3.120595  169.4689 4.387398  0.000000       0.000000 
1 1 1 12 0  6  o 245.3112 3.163859  602.7498       15.51028  599.2301       21.80235  606.3564       22.06978  244.5868 4.460289  246.0357 4.488412  0.000000       0.000000 
1 1 1 12 0  7  o 345.6649 4.441593  1196.523       30.65514  1228.704       44.51881  1167.505       42.27405  350.0725 6.363207  341.2573 6.198434  0.000000       0.000000 
1 1 1 12 0  8  o 60.06664 1.562038  35.47918       1.821783  33.13795       2.294393  39.47345       2.996857  57.45394 2.002043  62.67934 2.398265  0.000000       0.000000 
1 1 1 12 0  9  o 54.11392 2.781070  29.45164       2.960199  26.68667       3.935239  33.05533       4.492621  51.18638 3.888482  57.04146 3.977075  0.000000       0.000000 
1 1 1 12 0  10 o 27.81918 2.392197  7.464923       1.208373  6.851069       1.415577  9.113521       2.319840  25.71034 2.811742  29.92801 3.870987  0.000000       0.000000 
1 1 1 12 0  11 o 49.46521 3.453437  25.30048       3.344741  27.55543       4.752485  23.08738       4.708182  51.78563 4.659843  47.14480 5.098115  0.000000       0.000000 
1 1 1 12 0  12 o 128.8560 2.202142  167.3158       5.559279  163.2321       8.700818  170.1330       7.226800  127.4702 3.418323  130.2417 2.777191  0.000000       0.000000 
1 1 1 12 0  13 o 12.71758 5.960473  2.392164       1.685653  2.392164       1.685653  2.392164       1.685653  12.71758 5.960473  12.71758 5.960473  0.000000       0.000000 
1 1 1 12 0  14 o 48.83906 2.138415  23.13784       1.833023  22.01546       2.119612  26.46699       3.650488  46.71653 2.280167  50.96158 3.618303  0.000000       0.000000 
1 1 1 12 0  15 o 52.35645 2.451706  28.69047       2.129978  29.37991       2.443588  26.50975       4.345909  53.99495 2.271480  50.71795 4.345553  0.000000       0.000000 
1 1 1 12 0  16 o 131.5155 2.797901  176.6111       6.943141  172.6801       11.86507  178.6582       8.562191  130.0538 4.573974  132.9772 3.223625  0.000000       0.000000 
1 1 1 12 0  17 o 42.91495 5.385898  18.00090       2.258714  17.44901       2.353796  24.42102       8.028106  41.30368 2.877588  44.52621 10.38032  0.000000       0.000000 
1 1 1 12 0  18 o 59.91994 3.792382  35.68683       4.235912  47.56996       7.645140  30.42286       5.088350  66.35218 5.847341  53.48769 4.830863  0.000000       0.000000 
1 1 1 12 0  19 o 29.94457 9.608182  12.70808       5.059173  12.70808       5.059173  12.70808       5.059173  29.94457 9.608182  29.94457 9.608182  0.000000       0.000000 
1 1 1 12 0  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 12 0  21 o 9.210264 4.376435  0.3880650E-01  2.212119  -1.197320      3.035174  1.439413       3.230800  8.003030 5.569463  10.41750 6.752319  0.000000       0.000000 
1 1 1 12 1  0  o 211.6852 3.200749  432.8283       11.15286  421.0952       12.52300  477.8185       24.52224  205.1072 3.054309  218.2632 5.625867  0.000000       0.000000 
1 1 1 12 1  1  o 132.5957 1.428532  175.5340       3.782863  181.6887       5.532304  170.1296       5.184201  134.7740 2.052437  130.4174 1.987541  4.356567       2.857064 
1 1 1 12 1  2  o 63.81426 1.140583  40.72826       1.455628  41.32782       2.063763  40.13469       2.053413  64.28165 1.605250  63.34686 1.620769  0.9347916      2.281167 
1 1 1 12 1  3  o 230.2084 2.256195  529.7144       10.26914  526.5943       13.51872  533.9708       15.78987  229.4180 2.946307  230.9989 3.417738  -1.580917      4.512390 
1 1 1 12 1  4  o 288.8366 2.821785  835.0750       16.13730  835.5992       21.36674  834.3788       24.62083  288.9599 3.697181  288.7133 4.263888  0.2465210      5.643570 
1 1 1 12 1  5  f 355.2683 3.472004  1259.921       24.31817  1285.761       37.89028  1241.821       31.71102  358.3221 5.287182  352.2145 4.501663  6.107574       6.944009 
1 1 1 12 1  6  o 113.4267 1.136290  128.5922       2.576567  125.8880       3.579268  131.5007       3.711987  112.1899 1.595182  114.6634 1.618645  -2.473419      2.272580 
1 1 1 12 1  7  o 170.4806 2.020092  292.2504       6.827391  278.9714       10.22630  302.9291       9.170529  166.9613 3.062475  173.9999 2.635211  -7.038589      4.040184 
1 1 1 12 1  8  o 143.7040 1.773653  207.9883       5.030778  215.6421       6.670611  197.8931       7.660944  146.7996 2.272013  140.6084 2.724213  6.191177       3.547306 
1 1 1 12 1  9  o 192.5461 1.928749  371.4163       7.364311  372.5980       9.805086  369.8870       11.15429  192.9148 2.541300  192.1774 2.902082  0.7373505      3.857498 
1 1 1 12 1  10 o 51.00670 1.163761  26.14885       1.175566  26.92617       1.570338  25.15787       1.773062  51.87549 1.513565  50.13791 1.768185  1.737583       2.327522 
1 1 1 12 1  11 f 201.6795 1.886042  407.6764       7.607415  405.8143       10.72367  409.5629       10.79369  201.2164 2.664710  202.1427 2.669820  -0.9262848     3.772084 
1 1 1 12 1  12 o 151.9657 1.947526  230.5343       5.738173  236.2572       9.395076  227.1293       7.246881  153.4057 3.062166  150.5256 2.407192  2.880142       3.895053 
1 1 1 12 1  13 o 145.0251 1.660424  210.8386       4.815446  214.2247       6.877086  207.5814       6.744974  146.1665 2.352483  143.8837 2.343898  2.282822       3.320848 
1 1 1 12 1  14 o 28.45471 2.004457  8.119953       1.138189  7.390452       1.573241  8.921107       1.648695  27.11327 2.901238  29.79615 2.766624  -2.682877      4.008914 
1 1 1 12 1  15 o 66.23225 1.320178  43.97372       1.747906  45.32014       2.520517  42.72638       2.426016  67.20706 1.875188  65.25744 1.858804  1.949623       2.640356 
1 1 1 12 1  16 o 16.08301 3.815938  2.734702       1.563929  3.825467       1.745173  -1.713578      3.524269  18.85583 4.650620  13.31020 6.051220  5.545631       7.631876 
1 1 1 12 1  17 o 74.54662 1.425084  56.11724       2.121339  54.05851       3.049346  58.04795       2.953025  73.19875 2.082922  75.89449 1.945481  -2.695740      2.850168 
1 1 1 12 1  18 o 18.49181 3.702548  3.773444       1.438837  2.973610       1.924379  4.787453       2.166763  16.44472 5.218896  20.53891 5.253435  -4.094194      7.405097 
1 1 1 12 1  19 o 18.74897 4.041886  4.093164       1.636356  4.087113       2.125678  4.101966       2.563696  18.77549 5.381575  18.72244 6.032083  0.5305099E-01  8.083772 
1 1 1 12 1  20 o 17.15837 4.150879  3.501076       1.794549  5.876779       2.769698  1.782127       2.355959  20.74887 6.201332  13.56786 5.519300  7.181010       8.301758 
1 1 1 12 1  21 o 9.771449 3.195752  -0.6928511     1.484070  0.4874545E-01  2.125913  -1.397776      2.072684  10.52034 4.751575  9.022554 4.274795  1.497789       6.391505 
1 1 1 12 2  0  f 164.0226 2.598610  271.8423       8.132483  277.5277       10.15930  261.6998       13.56912  166.4831 3.053445  161.5622 4.205660  0.000000       0.000000 
1 1 1 12 2  1  o 171.3257 1.694654  294.1114       5.759542  289.7558       8.684710  297.5309       7.695205  170.1874 2.551514  172.4640 2.230961  -2.276550      3.389308 
1 1 1 12 2  2  o 308.4748 2.875094  956.1376       17.27681  968.8616       22.13898  936.3199       27.62934  311.1458 3.557655  305.8038 4.517495  5.341919       5.750189 
1 1 1 12 2  3  o 156.5934 2.016472  245.3298       6.315289  244.9076       8.913718  245.7553       8.948719  156.4582 2.848595  156.7285 2.854847  -0.2703857     4.032945 
1 1 1 12 2  4  o 29.63473 0.9320285 8.892434       0.5321622 8.360072       0.8652472 9.216337       0.6749084 28.91204 1.496344  30.35741 1.111604  -1.445364      1.864057 
1 1 1 12 2  5  o 288.6228 2.836901  831.6523       16.15010  845.9744       25.10365  821.5388       21.09516  290.7191 4.317511  286.5266 3.681187  4.192474       5.673802 
1 1 1 12 2  6  o 115.8272 1.144237  134.1842       2.650673  134.0878       3.745902  134.2809       3.751339  115.7856 1.617604  115.8689 1.618786  -0.8332825E-01 2.288473 
1 1 1 12 2  7  o 202.2866 1.864576  409.3503       7.542478  404.8256       10.55795  414.0662       10.77883  201.1457 2.624453  203.4274 2.649306  -2.281631      3.729152 
1 1 1 12 2  8  o 146.8984 1.956114  216.0023       5.746620  219.3854       8.144939  212.6489       8.109076  148.0446 2.750840  145.7523 2.781800  2.292282       3.912229 
1 1 1 12 2  9  o 78.13331 1.115731  60.91270       1.741155  64.54543       2.542046  57.70226       2.389735  80.32179 1.582414  75.94482 1.573337  4.376968       2.231462 
1 1 1 12 2  10 o 124.7722 1.262216  155.7421       3.148721  158.1134       4.524178  153.5144       4.385008  125.6921 1.799706  123.8523 1.770257  1.839813       2.524431 
1 1 1 12 2  11 o 111.0009 1.423322  123.3847       3.159003  123.8118       4.422338  122.9397       4.514084  111.1988 1.988483  110.8030 2.036987  0.3958511      2.846643 
1 1 1 12 2  12 o 60.42226 1.243135  36.54136       1.501955  37.45665       2.148530  35.66657       2.100456  61.16203 1.756424  59.68250 1.759691  1.479523       2.486270 
1 1 1 12 2  13 o 51.07253 1.331252  26.11725       1.355553  29.00314       1.947543  23.40534       1.887930  53.81128 1.809605  48.33378 1.953013  5.477497       2.662505 
1 1 1 12 2  14 o 63.98679 1.247254  41.02271       1.595998  40.23597       2.250013  41.81940       2.264218  63.36853 1.775339  64.60505 1.752354  -1.236523      2.494509 
1 1 1 12 2  15 o 10.56088 3.102509  0.4481567E-01  1.130374  1.008281       1.604408  -0.9048026     1.592837  12.12448 4.671112  8.997269 4.084479  3.127214       6.205019 
1 1 1 12 2  16 o 44.23814 1.672717  19.73698       1.478868  20.82747       2.126352  18.71529       2.058185  45.42489 2.340514  43.05140 2.390381  2.373497       3.345434 
1 1 1 12 2  17 o 14.37796 4.083078  1.405669       1.528086  1.617594       1.690425  0.4585569      3.573587  13.43472 4.871583  15.32121 6.553914  -1.886481      8.166157 
1 1 1 12 2  18 o 72.97609 1.545690  54.35376       2.245812  57.38750       3.093533  50.97324       3.265561  75.20591 2.056709  70.74627 2.307939  4.459641       3.091380 
1 1 1 12 2  19 o 45.53910 5.498945  23.42066       5.008340  23.42066       5.008340  ?              ?         45.53910 5.498945  ?        ?         ?              ?        
1 1 1 12 2  20 o 27.21667 2.862816  8.291421       1.549530  7.436175       2.065630  9.392020       2.343267  25.64642 4.027132  28.78691 4.070022  -3.140491      5.725632 
1 1 1 12 2  21 o 13.96877 3.832887  2.459485       1.532803  2.143441       2.123497  2.803292       2.214808  13.39099 5.318779  14.54655 5.520388  -1.155558      7.665774 
1 1 1 12 3  0  o 98.44022 1.918229  97.02627       3.773419  97.02627       3.773419  97.02627       3.773419  98.44022 1.918229  98.44022 1.918229  0.000000       0.000000 
1 1 1 12 3  1  o 199.4853 2.342573  399.4139       9.201232  405.2716       12.04875  391.2180       14.25199  201.2578 2.993363  197.7128 3.604215  3.544968       4.685145 
1 1 1 12 3  2  o 214.5076 2.019105  460.6378       8.388601  461.4736       10.61857  459.2502       13.68193  214.7798 2.471967  214.2355 3.193198  0.5443726      4.038209 
1 1 1 12 3  3  o 266.5903 2.609762  707.7495       13.68427  730.2500       21.54359  692.5312       17.71757  270.1071 3.987973  263.0735 3.367418  7.033508       5.219524 
1 1 1 12 3  4  o 118.5080 1.207487  140.8065       2.849388  144.5747       3.883189  136.4109       4.194024  120.2309 1.614888  116.7851 1.795617  3.445847       2.414975 
1 1 1 12 3  5  o 228.3109 2.569378  513.1891       10.81925  543.2747       19.80565  500.3926       12.91683  232.9749 4.250597  223.6469 2.887773  9.328018       5.138756 
1 1 1 12 3  6  o 178.1327 1.791038  316.1195       6.275635  324.7485       9.868185  310.2600       8.131870  180.1580 2.738759  176.1074 2.308782  4.050613       3.582077 
1 1 1 12 3  7  o 178.2650 1.659218  317.4312       5.908566  327.8183       8.614059  308.2020       8.119780  181.0135 2.379398  175.5164 2.313111  5.497009       3.318435 
1 1 1 12 3  8  o 260.8251 2.568157  681.7669       13.27052  679.4292       20.18296  683.5471       17.61314  260.3996 3.875382  261.2507 3.370926  -0.8511047     5.136315 
1 1 1 12 3  9  o 180.2431 2.074898  323.6659       7.001840  320.5329       8.497540  330.2917       12.35737  178.9411 2.374395  181.5451 3.403387  -2.603989      4.149795 
1 1 1 12 3  10 o 65.99137 1.261799  43.72380       1.649855  44.68176       2.202149  42.49812       2.490946  66.82182 1.647777  65.16093 1.911380  1.660889       2.523597 
1 1 1 12 3  11 o 134.3962 1.484000  180.1405       3.913534  184.6931       6.198879  177.1234       5.046369  135.7842 2.282622  133.0081 1.897015  2.776077       2.968001 
1 1 1 12 3  12 o 95.67693 1.434397  91.89027       2.700821  92.77964       3.527828  90.63085       4.198089  96.25290 1.832582  95.10095 2.207175  1.151947       2.868794 
1 1 1 12 3  13 o 28.70054 2.788913  6.668088       1.289767  5.740557       1.411925  11.34319       3.169880  23.90762 2.952877  33.49345 4.732089  -9.585835      5.577826 
1 1 1 12 3  14 o 78.31278 1.295433  61.52581       2.006777  61.00568       3.066829  61.91526       2.653791  78.01044 1.965653  78.61513 1.687837  -0.6046906     2.590866 
1 1 1 12 3  15 o 76.46486 1.621884  57.53023       2.301083  62.14825       4.183379  55.52686       2.755362  78.54566 2.663024  74.38406 1.852118  4.161598       3.243769 
1 1 1 12 3  16 o 51.55851 1.655958  26.69738       1.696798  25.63373       2.257639  28.07819       2.572305  50.40593 2.239458  52.71110 2.440003  -2.305172      3.311916 
1 1 1 12 3  17 o 54.32789 1.558882  29.95268       1.684916  31.52675       2.308626  28.15861       2.464683  55.89601 2.065109  52.75977 2.335760  3.136242       3.117763 
1 1 1 12 3  18 o 17.49819 3.582819  3.323876       1.389017  2.003749       1.914015  4.792666       2.018911  14.34207 5.185416  20.65432 4.945485  -6.312251      7.165638 
1 1 1 12 3  19 o 17.73164 3.923258  3.602416       1.604960  4.715803       2.216938  2.376221       2.326538  20.11757 5.396934  15.34571 5.695693  4.771861       7.846516 
1 1 1 12 3  20 f 15.08030 3.812835  2.613832       1.449759  1.858752       1.869629  3.752538       2.295964  13.18127 5.051579  16.97933 5.712475  -3.798059      7.625669 
1 1 1 12 3  21 o 12.07574 3.753688  0.4979607      1.683920  2.638413       2.870792  -0.6247900     2.079173  14.42301 6.006441  9.728468 4.503704  4.694537       7.507375 
1 1 1 12 4  0  o 151.7837 2.267142  232.3507       6.033149  234.1028       7.029489  227.4506       11.75570  152.9399 2.299284  150.6274 3.908072  0.000000       0.000000 
1 1 1 12 4  1  o 229.3453 2.465803  526.3774       10.21704  526.3704       12.08789  526.3953       19.11855  229.3790 2.634917  229.3115 4.168686  0.6753540E-01  4.931605 
1 1 1 12 4  2  o 284.5291 3.649748  782.3771       20.18857  698.7427       25.22760  931.3265       33.66687  264.1582 4.775093  304.8999 5.520971  -40.74170      7.299495 
1 1 1 12 4  3  o 484.1080 5.649667  2351.902       53.58207  2353.344       84.78006  2350.943       69.14188  484.0547 8.757282  484.1613 7.140377  -0.1066589     11.29933 
1 1 1 12 4  4  o 389.6612 4.323859  1510.526       31.46689  1491.548       38.07838  1551.397       55.87902  385.9611 4.932930  393.3612 7.102762  -7.400146      8.647717 
1 1 1 12 4  5  o 121.5466 1.558880  137.9290       3.424030  126.2915       3.982041  170.9436       6.706996  112.3703 1.771839  130.7229 2.565348  -18.35267      3.117759 
1 1 1 12 4  6  o 336.0027 3.042478  1130.569       20.44552  1128.187       28.85833  1132.969       28.97065  335.6479 4.298900  336.3576 4.306525  -0.7096863     6.084957 
1 1 1 12 4  7  o 112.2531 1.243686  126.1245       2.761727  126.5981       3.649968  125.4901       4.223940  112.5022 1.622176  112.0040 1.885620  0.4981766      2.487372 
1 1 1 12 4  8  o 134.3546 1.413905  180.6789       3.762699  180.1257       5.728357  181.0987       4.990204  134.1684 2.134763  134.5408 1.854532  -0.3723450     2.827809 
1 1 1 12 4  9  o 110.8228 1.244705  122.7493       2.744318  121.5627       3.687898  124.2217       4.108125  110.2265 1.672873  111.4192 1.843545  -1.192734      2.489410 
1 1 1 12 4  10 f 78.46458 1.023710  61.59452       1.606410  60.68366       2.262197  62.52101       2.281539  77.87934 1.452373  79.04981 1.443102  -1.170471      2.047421 
1 1 1 12 4  11 o 157.6462 1.670498  248.3027       5.174955  252.6859       8.145624  245.3364       6.701041  158.7827 2.565023  156.5097 2.140775  2.272934       3.340997 
1 1 1 12 4  12 o 28.84417 1.921198  8.378918       1.103740  8.837231       1.521936  7.870436       1.603070  29.68454 2.563516  28.00381 2.862236  1.680735       3.842396 
1 1 1 12 4  13 o 29.18093 1.830677  8.525378       1.066884  8.893585       1.560753  8.202416       1.461717  29.76979 2.621369  28.59208 2.556157  1.177717       3.661354 
1 1 1 12 4  14 o 83.68964 1.332589  69.69403       2.198403  73.09147       3.446478  67.36342       2.854532  85.38302 2.018246  81.99626 1.740648  3.386757       2.665178 
1 1 1 12 4  15 f 57.23514 1.437305  33.03302       1.635188  31.63358       2.420736  34.20746       2.217604  56.09951 2.157537  58.37078 1.899584  -2.271271      2.874611 
1 1 1 12 4  16 f 35.25932 2.968222  13.64878       1.689997  14.31865       1.925748  11.40433       3.525004  37.61216 2.560007  32.90648 5.356094  4.705681       5.936445 
1 1 1 12 4  17 o 41.34439 1.785419  17.32920       1.475273  18.23037       2.102545  16.45528       2.070525  42.41333 2.478636  40.27544 2.570456  2.137890       3.570837 
1 1 1 12 4  18 o 59.86302 1.547763  36.26749       1.838449  35.16574       2.435498  37.72680       2.802979  58.86349 2.068768  60.86255 2.302712  -1.999062      3.095526 
1 1 1 12 4  19 o 19.06362 3.847924  4.313637       1.685977  6.157606       2.257326  1.987178       2.535510  23.21235 5.005061  14.91488 5.845976  8.297464       7.695848 
1 1 1 12 4  20 o 14.78422 4.372499  2.234935       2.166210  2.315759       3.071405  2.154939       3.055622  14.88956 6.207511  14.67887 6.159691  0.2106924      8.744998 
1 1 1 12 4  21 o 17.49374 3.786078  4.633492       1.747862  1.072828       3.061471  6.355335       2.128931  12.81104 5.748016  22.17644 4.929287  -9.365400      7.572157 
1 1 1 12 5  0  o 138.4301 2.227436  191.6221       5.810618  190.8976       7.115240  193.0727       10.06792  138.0797 2.578505  138.7805 3.632794  0.000000       0.000000 
1 1 1 12 5  1  o 95.57156 1.824880  91.35749       3.488133  91.35749       3.488133  ?              ?         95.57156 1.824880  ?        ?         ?              ?        
1 1 1 12 5  2  o 226.7781 2.385452  514.4780       10.81721  521.7504       15.48730  507.5509       15.11517  228.3416 3.391258  225.2146 3.355726  3.127014       4.770904 
1 1 1 12 5  3  o 150.7018 1.515234  227.4428       4.522896  229.1856       6.006311  225.1603       6.873772  151.3721 1.983956  150.0314 2.290777  1.340683       3.030468 
1 1 1 12 5  4  o 218.1425 3.239718  0.000000       0.000000  ?              ?         476.1165       14.13440  ?        ?         218.1425 3.239718  ?              ?        
1 1 1 12 5  5  o 242.5014 2.210944  588.2928       10.72176  593.6922       15.31068  583.0969       15.01923  243.5924 3.142685  241.4103 3.110727  2.182098       4.421887 
1 1 1 12 5  6  o 134.3494 1.415762  179.7430       3.736861  184.8031       5.900328  176.3540       4.828728  135.9175 2.170555  132.7813 1.818301  3.136185       2.831524 
1 1 1 12 5  7  o 130.4181 1.286141  170.1483       3.354647  169.6727       4.755948  170.6192       4.732512  130.2365 1.825889  130.5996 1.811840  -0.3630676     2.572282 
1 1 1 12 5  8  o 239.1361 2.190754  572.6490       10.47744  569.4493       14.74648  575.9111       14.88923  238.4622 3.091995  239.8100 3.104381  -1.347778      4.381508 
1 1 1 12 5  9  o 88.34918 1.107596  77.96555       1.949896  76.67236       2.636652  79.52651       2.896811  87.54353 1.505909  89.15485 1.624595  -1.611320      2.215191 
1 1 1 12 5  10 o 102.7089 1.135066  105.5305       2.331256  103.0339       3.268746  108.1150       3.325782  101.4726 1.610654  103.9451 1.599779  -2.472412      2.270132 
1 1 1 12 5  11 o 184.4256 1.744796  340.8438       6.435306  342.5003       9.160387  339.2296       9.042551  184.8664 2.477569  183.9849 2.457417  0.8815613      3.489591 
1 1 1 12 5  12 o 87.34068 1.264399  76.40017       2.208538  75.61890       3.128150  77.17667       3.118562  86.89459 1.799968  87.78677 1.776214  -0.8921738     2.528798 
1 1 1 12 5  13 o 42.85851 1.441121  18.40976       1.234975  18.42330       1.727584  18.39560       1.766088  42.87571 2.014642  42.84130 2.061198  0.3441620E-01  2.882242 
1 1 1 12 5  14 o 100.7505 1.291633  101.7379       2.602068  100.9106       3.710428  102.5386       3.650076  100.3448 1.848840  101.1562 1.804178  -0.8114700     2.583266 
1 1 1 12 5  15 o 20.69943 2.990823  4.643001       1.210371  6.123554       1.660279  2.963584       1.768268  24.58158 3.377079  16.81729 4.937146  7.764282       5.981645 
1 1 1 12 5  16 o 17.64793 3.418197  3.361544       1.238869  3.321461       1.844219  3.394507       1.672405  17.56136 5.005960  17.73450 4.655818  -0.1731415     6.836393 
1 1 1 12 5  17 o 34.01131 2.936775  12.30299       1.740757  12.63962       2.036528  11.38996       3.353985  35.22308 2.890899  32.79953 5.112856  2.423557       5.873550 
1 1 1 12 5  18 o 17.29584 4.438222  3.168387       1.888354  2.051655       3.758242  3.545537       2.184073  16.83042 6.929243  17.76127 5.547689  -0.9308510     8.876444 
1 1 1 12 5  19 o 18.29064 3.962703  3.946656       1.595616  4.350963       2.079387  3.367668       2.488367  19.34780 5.243279  17.23349 5.943072  2.114313       7.925407 
1 1 1 12 5  20 o 12.33235 3.796926  0.8042909      1.701789  1.168625       2.057409  0.1501310E-01  3.028207  12.25726 5.093430  12.40744 5.632367  -0.1501789     7.593852 
1 1 1 12 5  21 o 12.88202 3.885814  0.3786644      1.769995  4.374389       3.075284  -1.600646      2.164434  16.71754 6.461557  9.046493 4.318157  7.671050       7.771627 
1 1 1 12 6  0  o 30.78454 1.562370  9.566693       0.9401882 9.276202       1.228446  9.977460       1.460788  30.24831 2.049719  31.32077 2.358528  0.000000       0.000000 
1 1 1 12 6  1  o 130.3281 1.714199  165.5244       4.380211  191.8660       7.094074  149.2944       5.568446  138.4889 2.561243  122.1674 2.279024  16.32154       3.428398 
1 1 1 12 6  2  o 112.4959 1.416838  126.8652       3.105869  127.8547       3.976127  125.3164       4.974409  113.0628 1.758371  111.9289 2.222129  1.133904       2.833677 
1 1 1 12 6  3  o 93.73492 1.160303  86.47514       1.993329  84.46131       2.369070  91.35678       3.688499  91.89871 1.288957  95.57112 1.929714  -3.672409      2.320605 
1 1 1 12 6  4  o 351.8614 3.432252  1241.145       23.95206  1226.799       36.18193  1252.337       31.95683  350.0211 5.168537  353.7017 4.517483  -3.680634      6.864504 
1 1 1 12 6  5  o 277.4326 2.727553  762.8271       14.80375  805.7252       23.81320  735.8060       18.89956  283.7051 4.196823  271.1600 3.484946  12.54514       5.455105 
1 1 1 12 6  6  o 209.7388 2.084784  440.6855       8.668642  443.9728       11.54465  436.4362       13.12557  210.6460 2.740296  208.8316 3.142621  1.814484       4.169567 
1 1 1 12 6  7  o 70.34721 0.9681665 49.36983       1.359473  47.58216       1.853602  51.45082       1.999891  68.97293 1.343717  71.72150 1.394206  -2.748573      1.936333 
1 1 1 12 6  8  o 131.5737 1.508556  172.1134       3.956164  159.2507       5.335314  187.8239       5.896389  126.1494 2.114681  136.9980 2.151998  -10.84866      3.017113 
1 1 1 12 6  9  o 73.51807 0.9582164 54.06939       1.408921  54.01413       1.994171  54.12445       1.990863  73.48053 1.356938  73.55561 1.353305  -0.7508087E-01 1.916433 
1 1 1 12 6  10 o 64.25240 1.374348  41.38582       1.763349  39.79535       2.532685  42.88212       2.456560  63.05040 2.008461  65.45439 1.876544  -2.403996      2.748696 
1 1 1 12 6  11 o 92.62718 1.289977  85.82002       2.386790  87.51093       3.476257  84.31200       3.282897  93.48729 1.859214  91.76707 1.788712  1.720222       2.579955 
1 1 1 12 6  12 o 53.34335 1.213436  28.48311       1.293636  30.03493       1.849452  26.99657       1.810136  54.76650 1.688488  51.92020 1.743191  2.846306       2.426872 
1 1 1 12 6  13 o 45.39840 1.353213  20.64696       1.227856  21.71180       1.752776  19.62090       1.720574  46.54893 1.882724  44.24786 1.944246  2.301079       2.706426 
1 1 1 12 6  14 o 56.89680 1.311922  32.44557       1.492551  32.42715       2.133075  32.46325       2.089182  56.87961 1.875079  56.91399 1.835385  -0.3438187E-01 2.623845 
1 1 1 12 6  15 o 36.36418 3.324877  14.49698       1.755343  14.93682       1.946975  12.58677       4.057436  38.49773 2.528688  34.23063 6.150200  4.267097       6.649754 
1 1 1 12 6  16 o 48.16311 1.588389  23.42838       1.520285  27.01723       2.187967  20.07822       2.113958  51.75702 2.113691  44.56920 2.371546  7.187817       3.176779 
1 1 1 12 6  17 o 72.98656 1.386158  53.72619       2.020662  53.95032       2.937884  53.52497       2.783646  73.11502 2.009084  72.85811 1.910320  0.2569122      2.772317 
1 1 1 12 6  18 o 36.80071 2.123852  13.99864       1.559756  15.08425       2.211198  12.92351       2.200497  38.26568 2.889271  35.33575 3.113698  2.929932       4.247705 
1 1 1 12 6  19 o 18.06058 3.973148  3.775206       1.581418  3.341043       2.119960  4.319912       2.374558  17.03872 5.484835  19.08245 5.749802  -2.043732      7.946297 
1 1 1 12 6  20 o 13.69250 3.790381  1.810579       1.714257  3.260294       2.055700  -1.499058      3.106051  16.07474 5.405322  11.31027 5.315114  4.764472       7.580761 
1 1 1 12 7  0  o 232.7552 3.654243  545.6045       16.15846  551.6320       20.03197  534.3781       27.33851  234.6899 4.270910  230.8204 5.930707  0.000000       0.000000 
1 1 1 12 7  1  o 152.7829 1.627151  232.9720       4.962583  241.6387       7.292197  225.4958       6.772848  155.4227 2.345924  150.1432 2.255463  5.279495       3.254301 
1 1 1 12 7  2  o 145.0979 1.454776  210.7144       4.175801  211.4805       5.519080  209.6886       6.386342  145.4091 1.897777  144.7866 2.205432  0.6224518      2.909551 
1 1 1 12 7  3  o 98.61487 1.567525  95.31802       2.171973  94.54372       2.343181  100.0432       5.788454  97.22993 1.204969  99.99980 2.894233  -2.769875      3.135049 
1 1 1 12 7  4  o 274.4017 2.489581  753.2723       13.66048  745.1271       19.10348  761.7957       19.54165  272.8850 3.500279  275.9184 3.541201  -3.033325      4.979163 
1 1 1 12 7  5  o 393.6591 3.846516  1552.839       29.97644  1553.424       39.67210  1552.060       45.76363  393.8011 5.037074  393.5172 5.814692  0.2838745      7.693032 
1 1 1 12 7  6  o 75.52184 1.635399  56.81968       2.464975  52.97991       3.361032  61.28882       3.626034  72.77251 2.309273  78.27116 2.316328  -5.498657      3.270798 
1 1 1 12 7  7  o 129.2607 1.388656  167.3222       3.538307  166.1865       5.479738  168.1342       4.633811  128.8791 2.125922  129.6422 1.787153  -0.7631226     2.777312 
1 1 1 12 7  8  o 100.4837 1.376091  98.41201       2.711289  88.68027       3.447239  114.1960       4.390205  94.14333 1.830846  106.8241 2.054875  -12.68079      2.752183 
1 1 1 12 7  9  o 97.63631 1.154121  95.38472       2.234114  95.38255       3.390165  95.38639       2.970327  97.63156 1.736204  97.64105 1.521044  -0.9490967E-02 2.308241 
1 1 1 12 7  10 o 133.7535 1.329354  178.9894       3.554651  181.9835       5.115776  176.1944       4.942758  134.8333 1.897074  132.6738 1.862749  2.159531       2.658707 
1 1 1 12 7  11 o 102.8595 1.268565  106.1065       2.573490  104.8674       3.972870  107.0023       3.377995  102.3304 1.941198  103.3887 1.633639  -1.058311      2.537129 
1 1 1 12 7  12 o 20.47188 2.457610  4.365775       0.9656555 3.603776       1.413786  5.032150       1.322105  18.56050 3.929019  22.38326 2.953335  -3.822762      4.915219 
1 1 1 12 7  13 o 52.90560 1.311325  27.98522       1.384200  28.90391       2.041881  27.20404       1.882880  53.70446 1.901035  52.10675 1.806752  1.597706       2.622649 
1 1 1 12 7  14 o 125.7821 1.693303  158.7979       4.258977  154.6842       5.973438  163.0514       6.074028  124.1232 2.406253  127.4409 2.383075  -3.317741      3.386606 
1 1 1 12 7  15 o 10.50390 3.192105  -0.8676151E-01 1.210710  0.1586226      1.724554  -0.3252395     1.700113  10.90132 4.603458  10.10648 4.423383  0.7948456      6.384211 
1 1 1 12 7  16 o 49.45712 1.563680  24.69830       1.543568  24.96134       2.123122  24.40338       2.248104  49.75195 2.133708  49.16228 2.286411  0.5896645      3.127360 
1 1 1 12 7  17 o 11.79044 3.397030  0.4836778      1.330099  1.484848       1.765283  -0.8312068     2.023039  13.25809 4.953262  10.32278 4.650209  2.935317       6.794060 
1 1 1 12 7  18 o 15.09099 3.700676  2.044164       1.460556  0.5674381      1.974765  3.827483       2.170101  11.85490 4.962132  18.32709 5.491564  -6.472186      7.401353 
1 1 1 12 7  19 o 26.78263 3.200916  8.246313       1.610179  9.645447       2.144747  6.439128       2.437518  30.13546 3.558510  23.42979 5.321696  6.705671       6.401832 
1 1 1 12 7  20 f 12.59908 3.677330  0.6768954      1.593133  -1.065549      2.092961  3.077257       2.456518  9.588172 4.469340  15.61000 5.840893  -6.021826      7.354661 
1 1 1 12 8  0  o 62.82791 1.656875  40.20240       2.039748  35.97329       3.082351  43.49725       2.720666  59.80479 2.587452  65.85104 2.070274  0.000000       0.000000 
1 1 1 12 8  1  o 402.6138 3.933622  1620.991       31.26867  1606.643       40.97931  1640.987       48.37682  400.5383 5.115529  404.6894 5.977031  -4.151123      7.867244 
1 1 1 12 8  2  o 357.8440 3.816060  1289.381       24.88847  1299.364       29.68451  1265.756       45.66652  360.3040 4.119370  355.3839 6.424955  4.920135       7.632121 
1 1 1 12 8  3  o 309.5553 2.888647  961.2886       17.37344  968.5961       22.13280  949.5576       28.04239  311.1232 3.556919  307.9875 4.552521  3.135742       5.777294 
1 1 1 12 8  4  o 411.7013 4.025423  1691.278       32.62461  1661.356       42.36082  1734.901       51.14775  407.3022 5.200171  416.1004 6.146083  -8.798157      8.050845 
1 1 1 12 8  5  o 235.7802 2.148709  556.3009       10.13236  554.4113       14.28953  558.2115       14.36943  235.3777 3.035447  236.1827 3.042016  -0.8049774     4.297418 
1 1 1 12 8  6  o 227.3295 2.252821  518.0315       10.16132  510.5696       15.31039  523.9059       13.58448  225.8517 3.389479  228.8074 2.968541  -2.955704      4.505641 
1 1 1 12 8  7  o 159.4288 1.930586  255.7952       6.120866  229.4028       8.784108  280.7046       8.533745  151.3820 2.901305  167.4755 2.547759  -16.09344      3.861171 
1 1 1 12 8  8  o 111.0543 1.252044  121.5139       2.681924  130.3882       4.493418  116.6031       3.342593  114.1485 1.968233  107.9600 1.548070  6.188499       2.504089 
1 1 1 12 8  9  o 196.2505 2.357287  386.0293       9.048446  386.8810       14.39165  385.4725       11.63601  196.3747 3.664333  196.1263 2.966459  0.2484894      4.714574 
1 1 1 12 8  10 o 74.10898 1.013085  54.96577       1.501136  54.46918       2.143246  55.44397       2.103174  73.77971 1.452463  74.43825 1.412697  -0.6585388     2.026170 
1 1 1 12 8  11 o 81.74661 1.067061  66.83543       1.743321  68.13135       2.522556  65.65061       2.412014  82.50363 1.528755  80.98959 1.489089  1.514038       2.134122 
1 1 1 12 8  12 o 102.7913 1.198269  105.6707       2.460736  108.7799       3.582347  102.8931       3.385964  104.2188 1.718667  101.3638 1.670203  2.854927       2.396538 
1 1 1 12 8  13 o 87.75027 1.186072  76.97496       2.078457  79.85950       3.041718  74.44839       2.846725  89.28702 1.703337  86.21352 1.650973  3.073494       2.372144 
1 1 1 12 8  14 o 53.07185 1.436696  28.21743       1.523243  27.52552       2.095592  28.99252       2.217999  52.38551 2.000164  53.75819 2.062940  -1.372677      2.873391 
1 1 1 12 8  15 o 55.85927 1.553835  31.39093       1.735397  31.65249       2.430681  31.11898       2.478461  56.10122 2.166335  55.61731 2.228138  0.4839096      3.107669 
1 1 1 12 8  16 o 48.53202 1.587791  23.82378       1.537375  25.12298       2.143320  22.44697       2.206405  49.91684 2.146891  47.14721 2.339911  2.769630       3.175582 
1 1 1 12 8  17 o 45.65596 2.455693  21.91985       1.971373  20.32764       3.757720  22.52447       2.315621  44.17756 4.252975  47.13436 2.456404  -2.956802      4.911386 
1 1 1 12 8  18 o 31.74940 2.433196  9.951902       1.500964  7.779530       1.883886  13.72784       2.483705  27.26618 3.454621  36.23262 3.427443  -8.966442      4.866392 
1 1 1 12 8  19 o 24.12938 3.524388  6.380117       1.664257  4.632536       2.140610  9.050718       2.646205  19.74312 5.306257  28.51563 4.639921  -8.772503      7.048775 
1 1 1 12 8  20 o 16.15208 4.049676  3.504703       1.750574  1.893494       2.626032  4.793365       2.348517  13.64175 5.716740  18.66241 5.737454  -5.020658      8.099352 
1 1 1 12 9  0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 12 9  1  o 142.7578 1.529568  203.8184       4.366833  201.1607       6.131653  206.5536       6.220575  141.8136 2.161870  143.7020 2.164402  -1.888321      3.059137 
1 1 1 12 9  2  o 141.5971 2.058129  208.1342       4.866946  214.7729       5.575363  186.8767       9.976698  146.5378 1.902364  136.6564 3.650287  9.881409       4.116258 
1 1 1 12 9  3  o 268.4762 2.883152  722.2265       13.99411  723.3316       16.57063  719.4786       26.13110  268.8833 3.081379  268.0691 4.873949  0.8142395      5.766305 
1 1 1 12 9  4  o 441.0803 4.305738  1954.562       37.74508  1994.594       50.91183  1905.703       56.24493  446.1677 5.705460  435.9928 6.450213  10.17490       8.611476 
1 1 1 12 9  5  o 368.6468 3.336119  1361.341       24.59697  1360.737       34.76460  1361.947       34.80618  368.5651 4.716210  368.7285 4.719759  -0.1633911     6.672238 
1 1 1 12 9  6  o 117.2073 1.163528  137.3808       2.727176  134.9920       3.824437  139.8522       3.890017  116.1709 1.646039  118.2437 1.644915  -2.072845      2.327056 
1 1 1 12 9  7  o 274.9172 2.703123  757.0059       14.70266  759.1206       22.51842  755.4344       19.41125  275.2127 4.091094  274.6217 3.534180  0.5909729      5.406245 
1 1 1 12 9  8  o 52.13884 1.004673  27.19577       1.047496  27.12066       1.493123  27.26857       1.469916  52.06777 1.433827  52.20991 1.407698  -0.1421394     2.009347 
1 1 1 12 9  9  o 150.1109 1.560460  225.1612       4.623134  228.3533       7.165129  222.8844       6.051293  151.0062 2.372462  149.2156 2.027701  1.790619       3.120921 
1 1 1 12 9  10 o 167.7095 1.730733  282.3312       5.766642  286.6835       7.755412  276.9492       8.624110  169.1773 2.292096  166.2417 2.593846  2.935547       3.461465 
1 1 1 12 9  11 o 56.38142 1.114998  31.93195       1.252061  30.30069       1.826831  33.37702       1.719411  55.01566 1.660282  57.74719 1.488740  -2.731537      2.229996 
1 1 1 12 9  12 o 33.17461 1.653090  11.01134       1.087814  11.22380       1.654552  10.84958       1.443714  33.45042 2.473140  32.89881 2.194174  0.5516129      3.306180 
1 1 1 12 9  13 o 77.76663 1.424929  58.81109       2.062580  65.52795       3.753506  55.90552       2.468711  80.82261 2.322064  74.71066 1.652181  6.111946       2.849857 
1 1 1 12 9  14 o 156.1928 1.721621  245.2325       5.327938  245.9743       7.075071  244.2608       8.097732  156.5167 2.260166  155.8689 2.597609  0.6477203      3.443243 
1 1 1 12 9  15 o 23.67894 2.920902  5.737555       1.321314  3.876775       1.763664  8.118175       1.994864  19.07278 4.657417  28.28510 3.526351  -9.212326      5.841805 
1 1 1 12 9  16 o 58.24362 1.445836  34.09175       1.681957  36.10500       2.455371  32.31185       2.308691  59.85808 2.050994  56.62917 2.038429  3.228912       2.891673 
1 1 1 12 9  17 o 22.56363 3.145727  5.504587       1.363676  5.389246       2.021916  5.600835       1.846992  22.25868 4.688904  22.86859 4.194828  -0.6099072     6.291455 
1 1 1 12 9  18 o 12.11917 3.505816  0.4981361      1.470747  1.911833       1.938079  -1.421425      2.258365  14.08074 5.204006  10.15760 4.699075  3.923145       7.011632 
1 1 1 12 9  19 o 12.96642 3.742835  1.237694       1.541506  1.592477       2.076440  0.8020903      2.300825  13.38554 5.277481  12.54729 5.308808  0.8382435      7.485670 
1 1 1 12 9  20 o 13.87814 4.004655  2.264395       1.760803  3.078646       2.603324  1.577798       2.390561  15.00305 5.911126  12.75323 5.404409  2.249822       8.009311 
1 1 1 12 10 0  o 54.69185 1.398970  29.52725       1.506013  27.11423       1.949472  33.09878       2.371724  51.96710 1.881060  57.41660 2.071251  0.000000       0.000000 
1 1 1 12 10 1  o 196.1071 1.930866  385.0176       7.506929  386.9694       9.991574  382.4878       11.37532  196.6832 2.540017  195.5310 2.908828  1.152206       3.861731 
1 1 1 12 10 2  o 339.3987 3.531955  1158.720       20.91696  1164.383       24.27625  1142.398       41.21161  341.1214 3.558300  337.6761 6.102241  3.445343       7.063911 
1 1 1 12 10 3  f 184.4924 1.967265  340.4575       7.258046  344.3127       10.36227  336.7446       10.16930  185.5172 2.792808  183.4676 2.771416  2.049576       3.934530 
1 1 1 12 10 4  o 310.1058 3.248730  963.0968       20.14847  966.7453       28.61787  959.5107       28.37219  310.6870 4.605580  309.5246 4.583189  1.162384       6.497460 
1 1 1 12 10 5  o 147.6284 1.620698  217.9902       4.783009  216.8107       6.655451  219.2502       6.878452  147.2163 2.260434  148.0406 2.323164  -0.8243103     3.241397 
1 1 1 12 10 6  o 59.61145 0.8755922 35.48371       1.037002  36.03292       1.564410  35.05325       1.385007  60.02168 1.303204  59.20121 1.169746  0.8204727      1.751184 
1 1 1 12 10 7  o 177.6881 1.799267  316.1183       6.325155  316.5472       8.357112  315.5431       9.677732  177.8423 2.349585  177.5340 2.725600  0.3083038      3.598534 
1 1 1 12 10 8  o 222.3702 2.898841  496.1051       12.89139  491.2200       18.27525  500.9433       18.18743  221.2754 4.129528  223.4651 4.069411  -2.189728      5.797681 
1 1 1 12 10 9  o 66.48332 1.022973  44.27845       1.344223  43.85829       2.060354  44.58985       1.773721  66.20566 1.556026  66.76099 1.328412  -0.5553284     2.045946 
1 1 1 12 10 10 o 102.0461 1.132660  104.1255       2.308852  106.0602       3.361601  102.3979       3.176663  102.9409 1.632782  101.1513 1.570254  1.789642       2.265320 
1 1 1 12 10 11 o 69.72661 1.257018  48.80983       1.709663  49.27403       2.193701  48.09168       2.728530  70.16023 1.563351  69.29298 1.968836  0.8672485      2.514037 
1 1 1 12 10 12 o 159.7414 1.564419  255.6465       4.995541  259.9126       7.201384  251.6896       6.935632  161.0211 2.236162  158.4616 2.188426  2.559464       3.128838 
1 1 1 12 10 13 o 54.47342 1.285930  29.67639       1.397052  30.44105       2.065100  29.03114       1.897041  55.11594 1.873415  53.83090 1.762037  1.285042       2.571859 
1 1 1 12 10 14 o 50.76352 1.430440  25.79976       1.449269  28.25810       2.097577  23.55425       2.004726  53.07636 1.975999  48.45068 2.068832  4.625679       2.860881 
1 1 1 12 10 15 o 34.67648 1.968397  12.07278       1.361295  11.25605       1.843352  13.05251       2.018930  33.39614 2.759827  35.95683 2.807436  -2.560680      3.936794 
1 1 1 12 10 16 o 40.17774 1.832913  16.30267       1.468463  15.77985       1.988875  16.92927       2.177337  39.48582 2.518468  40.86966 2.663757  -1.383839      3.665827 
1 1 1 12 10 17 o 15.62861 3.252549  2.340187       1.327920  4.619912       1.797290  -0.4003234     1.970574  20.59616 4.487831  10.66106 4.709106  9.935102       6.505098 
1 1 1 12 10 18 o 27.17835 4.358398  8.543414       1.769305  8.486666       1.917023  8.869648       4.596390  28.46467 3.367372  25.89203 8.040110  2.572641       8.716797 
1 1 1 12 10 19 o 34.40142 2.555828  12.39782       1.732798  10.58830       2.233541  15.13344       2.746246  31.37522 3.559403  37.42763 3.668742  -6.052414      5.111655 
1 1 1 12 10 20 o 20.46115 6.668044  6.578640       3.128336  6.578640       3.128336  ?              ?         20.46115 6.668044  ?        ?         ?              ?        
1 1 1 12 11 0  o 416.1617 6.532750  1738.422       51.28052  1737.534       88.49963  1738.870       62.91991  415.8324 10.65677  416.4910 7.559134  0.000000       0.000000 
1 1 1 12 11 1  o 316.1528 3.093916  1000.150       19.35806  998.0623       25.57887  1002.949       29.61542  315.7889 4.049995  316.5168 4.678334  -0.7278748     6.187832 
1 1 1 12 11 2  o 119.8723 1.422070  142.7562       3.199954  140.9580       3.890129  146.5191       5.627332  118.7172 1.638402  121.0275 2.324816  -2.310318      2.844140 
1 1 1 12 11 3  o 310.8249 3.254653  965.3246       20.19736  1002.012       29.63524  933.5029       27.59999  316.3200 4.684377  305.3299 4.519700  10.99011       6.509307 
1 1 1 12 11 4  o 176.3682 2.123549  311.2712       7.335273  311.2574       9.459930  311.2919       11.61628  176.3758 2.681754  176.3606 3.293332  0.1515198E-01  4.247098 
1 1 1 12 11 5  o 133.0150 1.675789  175.5484       4.339238  183.2885       7.060916  170.8514       5.500482  135.3446 2.608496  130.6853 2.104476  4.659286       3.351577 
1 1 1 12 11 6  o 52.41741 0.9948587 25.64371       0.9761271 32.75243       1.798387  22.67473       1.162229  57.22114 1.571436  47.61368 1.220478  9.607456       1.989717 
1 1 1 12 11 7  o 195.4934 1.807862  382.5940       7.068265  383.8683       10.04370  381.3436       9.949044  195.8152 2.564587  195.1716 2.548795  0.6436615      3.615724 
1 1 1 12 11 8  o 79.35344 1.510922  65.14405       2.273952  55.75969       3.719868  70.74319       2.873331  74.62370 2.492418  84.08318 1.708624  -9.459480      3.021844 
1 1 1 12 11 9  o 102.0416 1.261506  104.0649       2.572725  108.6056       3.720694  99.90494       3.561303  104.1714 1.785851  99.91179 1.782224  4.259651       2.523011 
1 1 1 12 11 10 o 196.7445 1.841859  387.7734       7.243748  394.8914       10.44737  381.1834       10.05245  198.4773 2.631880  195.0117 2.577398  3.465652       3.683717 
1 1 1 12 11 11 o 59.77876 1.383708  37.92518       1.496264  30.51210       2.624736  41.49398       1.821156  55.16976 2.378782  64.38776 1.414210  -9.217999      2.767416 
1 1 1 12 11 12 o 71.64615 1.386575  51.45366       1.985595  52.27888       2.773097  50.58549       2.844370  72.23875 1.919397  71.05355 2.001568  1.185204       2.773150 
1 1 1 12 11 13 o 135.8523 1.418461  184.8815       3.851312  188.6405       5.572244  181.4434       5.329046  137.1691 2.031159  134.5355 1.980535  2.633575       2.836922 
1 1 1 12 11 14 o 68.60532 1.265032  47.19081       1.734536  49.60001       2.469852  44.84625       2.436497  70.33636 1.755744  66.87429 1.821699  3.462067       2.530064 
1 1 1 12 11 15 o 40.07681 1.742551  16.15889       1.393377  17.80882       2.018172  14.65604       1.926116  42.03581 2.400538  38.11781 2.526530  3.917999       3.485102 
1 1 1 12 11 16 o 51.67985 1.512399  26.86511       1.560698  25.55286       2.134646  28.37214       2.287604  50.33182 2.120573  53.02788 2.156983  -2.696060      3.024799 
1 1 1 12 11 17 f 15.19048 3.577796  2.219521       1.334753  1.068156       1.818697  3.563630       1.965038  12.45576 4.930160  17.92521 5.186136  -5.469454      7.155591 
1 1 1 12 11 18 o 32.90750 4.308783  13.84223       2.034188  14.51561       2.244879  10.75160       4.809346  37.38667 3.002246  28.42834 8.077682  8.958326       8.617565 
1 1 1 12 11 19 o 14.06243 3.766544  1.782603       1.535449  0.4326337      2.115627  3.285096       2.231944  11.59112 5.002489  16.53374 5.632274  -4.942614      7.533087 
1 1 1 12 11 20 o 24.89067 3.643652  7.156823       2.290087  0.9999096E-01  2.993765  17.11063       3.555555  12.17401 5.546014  37.60733 4.727211  -25.43332      7.287303 
1 1 1 12 12 0  o 10.29173 3.636834  1.476074       0.8888661 1.996907       1.448539  1.161515       1.125725  11.64405 5.518918  8.939403 4.737911  0.000000       0.000000 
1 1 1 12 12 1  o 297.7205 2.918633  884.6196       17.13887  871.8223       22.37425  902.7911       26.66159  295.1452 3.790380  300.2957 4.439222  -5.150543      5.837266 
1 1 1 12 12 2  o 370.2401 4.096141  1377.703       28.71679  1386.128       35.38176  1361.438       49.15779  372.0348 4.755168  368.4455 6.670971  3.589264       8.192282 
1 1 1 12 12 3  o 68.30479 1.060581  47.39599       1.415209  50.66758       1.853646  42.82407       2.191272  71.17652 1.302147  65.43305 1.674438  5.743469       2.121162 
1 1 1 12 12 4  o 299.4784 3.509102  903.3276       20.78561  933.9263       27.69605  863.8689       31.45132  305.3622 4.534953  293.5947 5.356248  11.76746       7.018204 
1 1 1 12 12 5  o 100.9922 1.398920  100.9736       2.747379  106.4923       4.492808  97.67743       3.472245  103.1688 2.177407  98.81551 1.756933  4.353294       2.797841 
1 1 1 12 12 6  o 211.0999 2.245736  445.6355       9.472778  459.9724       13.76115  432.7234       13.05944  214.3194 3.210430  207.8805 3.141094  6.438889       4.491473 
1 1 1 12 12 7  o 142.8294 1.611362  204.1844       4.602877  205.3273       6.538642  203.0617       6.480649  143.2254 2.282640  142.4335 2.274974  0.7919159      3.222724 
1 1 1 12 12 8  o 257.9688 2.358483  666.9637       12.16376  677.9891       17.49185  656.6398       16.92639  260.0264 3.363476  255.9113 3.307082  4.115112       4.716966 
1 1 1 12 12 9  o 50.43780 0.9838066 25.54194       0.9874972 24.43297       1.452176  26.49586       1.346830  49.41424 1.469391  51.46135 1.308584  -2.047108      1.967613 
1 1 1 12 12 10 o 233.3830 2.646549  548.1465       11.63809  545.9510       20.15498  549.2446       14.25467  232.8219 4.328411  233.9441 3.046597  -1.122208      5.293098 
1 1 1 12 12 11 o 66.99580 1.125705  45.10849       1.489411  43.82466       2.277567  46.06774       1.968716  66.15286 1.721443  67.83873 1.451026  -1.685867      2.251409 
1 1 1 12 12 12 o 132.3710 1.844383  176.6286       4.661994  173.2801       7.824040  178.4718       5.805056  131.3200 2.978997  133.4221 2.175448  -2.102081      3.688766 
1 1 1 12 12 13 o 52.56036 1.375446  27.73626       1.443144  29.52107       2.032597  25.92193       2.049334  54.27279 1.872575  50.84794 2.015159  3.424847       2.750891 
1 1 1 12 12 14 o 117.8088 1.334314  139.2303       3.139599  140.5749       4.570459  138.0290       4.320228  118.3369 1.931121  117.2808 1.841832  1.056175       2.668628 
1 1 1 12 12 15 f 29.34681 2.882911  8.029790       1.521845  7.103352       1.758019  10.79972       3.039832  26.41302 3.327941  32.28060 4.708451  -5.867582      5.765822 
1 1 1 12 12 16 o 24.99600 3.917242  6.130506       1.628480  8.273453       3.580395  5.571558       1.828567  27.09893 6.647489  22.89307 4.146087  4.205860       7.834484 
1 1 1 12 12 17 o 12.69972 3.408242  0.9269142      1.281789  -0.3777604     1.722539  2.545722       1.918738  9.889338 4.381046  15.51010 5.222154  -5.620763      6.816484 
1 1 1 12 12 18 o 41.96200 2.106550  18.31022       1.763556  17.55444       2.548029  19.00519       2.443351  41.06452 3.102470  42.85948 2.850421  -1.794964      4.213101 
1 1 1 12 12 19 o 26.31225 4.971942  0.000000       0.000000  ?              ?         8.210862       2.521046  ?        ?         26.31225 4.971942  ?              ?        
1 1 1 12 12 20 o 24.26385 4.014834  7.319416       2.314600  2.116534       2.998521  14.99021       3.640870  14.17835 6.032251  34.34934 5.299767  -20.17099      8.029669 
1 1 1 12 13 0  o 293.5353 5.335298  860.7614       31.15491  819.6616       41.89615  911.6022       46.59722  285.7509 7.341629  301.3199 7.743519  0.000000       0.000000 
1 1 1 12 13 1  o 195.5968 1.928735  382.8523       7.474833  383.2809       9.920394  382.2893       11.36910  195.7306 2.534197  195.4630 2.908250  0.2676086      3.857470 
1 1 1 12 13 2  o 75.83524 2.079492  57.52903       3.153975  57.52903       3.153975  ?              ?         75.83524 2.079492  ?        ?         ?              ?        
1 1 1 12 13 3  o 290.7425 3.405999  848.6729       19.49170  857.5928       25.47631  836.0800       30.27026  292.6360 4.352901  288.8490 5.239807  3.787048       6.811999 
1 1 1 12 13 4  o 287.8472 3.710740  829.2438       21.33448  805.0687       29.28094  856.6014       31.14861  283.3937 5.166124  292.3006 5.328182  -8.906860      7.421479 
1 1 1 12 13 5  o 387.8276 4.542491  1516.073       34.68102  1485.420       53.74340  1537.945       45.39857  384.2811 6.992720  391.3741 5.799895  -7.092987      9.084983 
1 1 1 12 13 6  o 221.2964 2.646692  487.8089       11.36879  503.2361       18.58967  478.5914       14.36916  224.0169 4.149167  218.5760 3.286994  5.440857       5.293384 
1 1 1 12 13 7  o 338.9218 3.337197  1146.466       22.21530  1117.363       28.65364  1190.321       35.17376  333.6860 4.293503  344.1577 5.110123  -10.47168      6.674393 
1 1 1 12 13 8  o 115.0004 1.486909  132.7660       3.182834  133.4105       3.856479  131.3892       5.636693  115.4629 1.670007  114.5379 2.460624  0.9250336      2.973818 
1 1 1 12 13 9  o 52.58256 0.9643081 27.78052       1.006127  26.66169       1.503609  28.68764       1.353896  51.61773 1.456485  53.54738 1.264204  -1.929653      1.928616 
1 1 1 12 13 10 o 186.4486 1.751551  348.3001       6.527981  353.6585       9.414560  343.3380       9.059587  187.8237 2.506223  185.0735 2.447564  2.750153       3.503102 
1 1 1 12 13 11 o 49.21886 1.272209  24.32837       1.236616  23.85387       1.895805  24.67979       1.631486  48.79328 1.942691  49.64444 1.643171  -0.8511581     2.544418 
1 1 1 12 13 12 o 49.99006 1.327447  24.88742       1.314143  26.11419       2.024534  23.99416       1.727554  51.04194 1.983206  48.93818 1.765037  2.103760       2.654894 
1 1 1 12 13 13 o 82.29856 1.215066  67.84295       1.998332  68.38467       2.890068  67.34669       2.766141  82.61031 1.749218  81.98682 1.686943  0.6234894      2.430131 
1 1 1 12 13 14 o 85.00021 1.295529  72.50938       2.186440  72.84421       3.299839  72.24735       2.919214  85.15459 1.937558  84.84584 1.720304  0.3087463      2.591058 
1 1 1 12 13 15 o 69.29166 1.530603  48.48767       2.047600  48.61435       2.581474  48.27275       3.362378  69.49502 1.857309  69.08831 2.433391  0.4067078      3.061207 
1 1 1 12 13 16 o 52.68919 1.480688  28.01661       1.559846  27.05834       2.185974  29.01073       2.226496  51.76743 2.111341  53.61094 2.076531  -1.843517      2.961375 
1 1 1 12 13 17 o 16.41246 3.607374  2.945306       1.344343  3.757252       1.878263  2.092474       1.924974  18.28879 4.995325  14.53612 5.205699  3.752669       7.214747 
1 1 1 12 13 18 o 9.899332 3.244353  -1.836131      1.534299  -3.043412      2.024769  -0.2080340     2.351317  8.173120 3.962331  11.62554 5.138407  -3.452423      6.488705 
1 1 1 12 13 19 o 14.79766 5.680207  0.000000       0.000000  ?              ?         2.486068       2.367014  ?        ?         14.79766 5.680207  ?              ?        
1 1 1 12 13 20 o 14.64706 4.434771  2.253558       2.361074  0.5393379      3.165691  4.402506       3.544445  12.54202 5.710816  16.75210 6.786408  -4.210079      8.869541 
1 1 1 12 14 0  o 50.71622 1.608959  26.01621       1.598632  26.68324       2.098060  25.09288       2.468446  51.53057 2.042711  49.90187 2.486428  0.000000       0.000000 
1 1 1 12 14 1  f 214.0566 2.252942  457.5113       9.628155  475.5089       14.13183  441.9199       13.15330  217.9735 3.241640  210.1397 3.129658  7.833801       4.505883 
1 1 1 12 14 2  o 317.3506 3.725415  1007.000       23.10873  998.7847       29.63076  1019.755       36.91981  315.7713 4.691808  318.9300 5.788074  -3.158630      7.450830 
1 1 1 12 14 3  o 134.2384 1.552877  181.9281       4.011259  186.5939       5.063079  174.0625       6.573809  136.5792 1.853532  131.8976 2.492013  4.681671       3.105754 
1 1 1 12 14 4  o 376.0231 3.936134  1417.424       29.57631  1454.048       42.90743  1384.269       40.82468  380.6292 5.636381  371.4171 5.495800  9.212189       7.872268 
1 1 1 12 14 5  o 221.3761 2.625000  489.8010       11.35630  496.5807       18.15892  485.4462       14.55345  222.5881 4.079041  220.1642 3.305135  2.423874       5.250000 
1 1 1 12 14 6  o 176.8008 1.912103  312.8440       6.758818  318.2105       9.716435  307.8130       9.407854  178.2673 2.725244  175.3342 2.682835  2.933090       3.824207 
1 1 1 12 14 7  o 136.7930 1.427438  187.4809       3.872367  188.8015       5.162268  185.7816       5.855766  137.3525 1.879204  136.2336 2.149164  1.118973       2.854876 
1 1 1 12 14 8  o 143.9466 1.507320  207.4194       4.287241  207.2864       5.641669  207.6013       6.595638  143.9047 1.960210  143.9886 2.290334  -0.8383179E-01 3.014640 
1 1 1 12 14 9  o 61.37566 1.070221  37.57646       1.265864  38.15204       2.099265  37.24759       1.586815  61.73767 1.700149  61.01365 1.300377  0.7240219      2.140441 
1 1 1 12 14 10 o 165.6382 1.723001  273.2680       5.593832  283.6971       8.914856  266.4952       7.184120  168.1914 2.650211  163.0849 2.202570  5.106491       3.446003 
1 1 1 12 14 11 o 41.84216 1.725264  17.32465       1.305851  18.11048       2.464092  17.01777       1.539869  42.46751 2.901150  41.21680 1.868012  1.250710       3.450527 
1 1 1 12 14 12 o 139.1201 1.528845  193.1744       4.193609  199.3042       6.547327  188.9104       5.460768  140.9537 2.322510  137.2865 1.988822  3.667206       3.057689 
1 1 1 12 14 13 o 12.48409 3.275431  1.233911       1.087610  1.230162       1.517001  1.237876       1.560133  12.42725 4.601863  12.54092 4.662259  -0.1136675     6.550863 
1 1 1 12 14 14 o 99.12001 1.262846  98.27093       2.489302  101.8797       3.752217  95.43399       3.326851  100.7226 1.862649  97.51743 1.705773  3.205147       2.525693 
1 1 1 12 14 15 o 9.932875 3.086247  -0.3505970     1.178160  -0.4681601     1.590546  -0.2076749     1.753721  9.494534 4.207524  10.37122 4.516240  -0.8766823     6.172494 
1 1 1 12 14 16 o 21.49187 3.293847  5.085398       1.363129  5.488054       1.794913  4.536713       2.095260  22.67511 4.109020  20.30862 5.149143  2.366491       6.587694 
1 1 1 12 14 17 o 11.92657 3.316220  0.5246793      1.246463  -0.7789327     1.662297  2.199154       1.883969  9.171902 4.166105  14.68124 5.160700  -5.509340      6.632439 
1 1 1 12 14 18 o 51.01791 1.794975  26.61258       1.825971  24.39820       2.474257  29.26097       2.705888  48.70042 2.540283  53.33538 2.536672  -4.634960      3.589950 
1 1 1 12 14 19 o 28.34712 3.822569  9.515648       2.183710  3.855573       2.805709  18.21271       3.477905  17.00292 6.265244  39.69131 4.381192  -22.68839      7.645138 
1 1 1 12 14 20 o 19.80334 4.546759  6.178207       2.325431  3.033167       3.356483  9.081283       3.224782  15.03248 6.388500  24.57420 6.471409  -9.541721      9.093518 
1 1 1 12 15 0  o 227.4680 2.927372  518.2404       13.30688  515.4000       18.68850  521.1614       18.95180  226.8368 4.122411  228.0992 4.157373  0.000000       0.000000 
1 1 1 12 15 1  o 116.6036 1.309676  137.9993       2.839711  141.6145       3.457148  130.5011       4.978906  118.9918 1.452683  114.2153 2.179614  4.776489       2.619352 
1 1 1 12 15 2  o 169.9230 2.239740  286.3963       7.566600  266.3022       10.05524  312.6299       11.48911  163.1173 3.082211  176.7287 3.250494  -13.61134      4.479480 
1 1 1 12 15 3  o 176.4001 1.994363  313.1170       6.713707  317.1319       8.357693  305.8131       11.27257  178.0270 2.347310  174.7733 3.224913  3.253738       3.988725 
1 1 1 12 15 4  o 81.90846 1.168425  66.98168       1.874198  66.47372       2.412049  67.75563       2.977364  81.52014 1.479419  82.29679 1.808919  -0.7766495     2.336850 
1 1 1 12 15 5  o 58.11223 1.094419  33.78389       1.271977  33.70242       1.799976  33.86515       1.797719  58.04220 1.550575  58.18225 1.544904  -0.1400490     2.188838 
1 1 1 12 15 6  o 131.4046 1.642704  173.2259       4.265601  175.3838       5.633782  170.3269       6.529868  132.3764 2.127940  130.4328 2.503154  1.943619       3.285408 
1 1 1 12 15 7  o 84.48100 0.9653986 71.39400       1.631044  70.40545       2.291433  72.40926       2.322162  83.88828 1.365765  85.07371 1.364794  -1.185425      1.930797 
1 1 1 12 15 8  o 24.55199 1.552800  6.342246       0.6761820 5.358701       1.244595  6.754136       0.8054178 23.12439 2.691086  25.97959 1.550097  -2.855198      3.105599 
1 1 1 12 15 9  f 19.29313 2.445785  4.145590       0.8531497 2.826944       1.407493  4.911483       1.072670  16.44867 4.249449  22.13758 2.422735  -5.688911      4.891571 
1 1 1 12 15 10 o 126.1827 1.286426  159.3759       3.244650  161.7098       4.681353  157.2182       4.501202  127.0689 1.842053  125.2964 1.796221  1.772461       2.572852 
1 1 1 12 15 11 o 40.33207 1.412849  16.16036       1.126719  13.02490       1.524219  19.93780       1.672997  36.05068 2.113994  44.61346 1.874992  -8.562778      2.825697 
1 1 1 12 15 12 o 112.8211 1.621989  127.0750       3.416267  125.9841       4.136735  129.4147       6.058185  112.1268 1.844668  113.5153 2.668443  -1.388535      3.243978 
1 1 1 12 15 13 o 64.52103 1.235274  41.79076       1.581583  41.23251       2.382085  42.23086       2.115043  64.12498 1.857377  64.91707 1.629035  -0.7920914     2.470547 
1 1 1 12 15 14 o 20.45531 2.982290  4.424054       1.179249  4.357329       1.679014  4.489012       1.656631  20.28587 4.272489  20.62475 4.161978  -0.3388786     5.964581 
1 1 1 12 15 15 o 73.18883 1.425010  53.88862       2.084472  51.68364       2.886961  56.29009       3.012844  71.62689 2.015278  74.75076 2.015260  -3.123863      2.850020 
1 1 1 12 15 16 o 69.66742 1.822587  51.90134       2.323671  42.19859       3.995484  56.86039       2.856411  64.24357 3.109637  75.09128 1.901959  -10.84771      3.645174 
1 1 1 12 15 17 o 20.71088 3.468013  5.104674       1.417866  5.912127       1.745570  3.538832       2.430817  23.70203 3.682321  17.71972 5.877838  5.982311       6.936026 
1 1 1 12 15 18 o 14.96726 4.519637  1.439043       2.220728  -0.1572032     4.546428  1.939228       2.544988  15.22604 6.908913  14.70847 5.828840  0.5175724      9.039273 
1 1 1 12 15 19 o 12.17083 3.942369  -0.5007042     2.078404  -1.385263      2.596285  1.077647       3.468094  10.43190 4.893536  13.90976 6.182426  -3.477860      7.884737 
1 1 1 12 16 0  o 222.7736 2.869098  495.7079       12.74373  476.8147       17.32164  518.0007       18.81563  218.1640 3.972808  227.3831 4.140493  0.000000       0.000000 
1 1 1 12 16 1  o 169.2481 1.804928  285.7630       6.092717  298.0309       9.024995  275.4898       8.258713  172.5725 2.614842  165.9238 2.488707  6.648712       3.609856 
1 1 1 12 16 2  o 87.70691 1.128320  77.10555       1.920007  77.60443       2.439713  76.29388       3.111957  88.08356 1.384885  87.33025 1.781718  0.7533035      2.256640 
1 1 1 12 16 3  o 71.29836 1.197440  50.87915       1.706594  49.71412       2.434693  52.00444       2.392829  70.49506 1.726854  72.10165 1.659344  -1.606598      2.394879 
1 1 1 12 16 4  o 161.8444 1.866379  255.6395       5.533692  246.3882       6.556403  278.5509       10.31786  156.9143 2.089167  166.7744 3.093358  -9.860062      3.732758 
1 1 1 12 16 5  o 227.0345 2.408179  516.4006       10.93293  510.3483       15.29120  522.7302       15.63760  225.6763 3.387861  228.3926 3.423404  -2.716263      4.816358 
1 1 1 12 16 6  o 199.5444 3.038245  398.9723       12.12530  398.9723       12.12530  ?              ?         199.5444 3.038245  ?        ?         ?              ?        
1 1 1 12 16 7  o 146.3009 1.516582  214.2736       4.385085  214.2178       5.774415  214.3496       6.739801  146.2912 1.973604  146.3106 2.303252  -0.1940918E-01 3.033164 
1 1 1 12 16 8  o 9.279530 2.463442  0.6442748      0.5989948 0.5136994      1.034795  0.7100744      0.7345738 9.482453 3.729709  9.076606 3.219231  0.4058475      4.926883 
1 1 1 12 16 9  o 41.04110 1.255216  17.12729       0.9979537 15.73640       1.589754  18.03183       1.282021  39.63750 2.005366  42.44469 1.510226  -2.807182      2.510433 
1 1 1 12 16 10 o 84.02740 1.087401  70.83110       1.821434  68.73865       2.663411  72.66947       2.496477  82.85465 1.607279  85.20015 1.465066  -2.345497      2.174802 
1 1 1 12 16 11 o 16.40219 2.874088  2.784404       0.9364702 3.239993       1.409700  2.424547       1.252866  17.57201 4.085080  15.23237 4.043964  2.339641       5.748176 
1 1 1 12 16 12 o 16.80967 3.533335  2.925119       1.250403  3.075661       1.561044  2.655613       2.088676  17.11700 4.500184  16.50235 5.448503  0.6146507      7.066671 
1 1 1 12 16 13 o 44.71735 1.394398  20.11703       1.243497  18.54722       1.770699  21.64454       1.746687  42.98468 2.059687  46.45002 1.880179  -3.465340      2.788796 
1 1 1 12 16 14 o 71.84930 1.352859  51.85807       1.943373  51.10730       2.706181  52.65753       2.792543  71.31550 1.897330  72.38310 1.929002  -1.067604      2.705718 
1 1 1 12 16 15 o 43.64080 1.594425  19.23117       1.391547  19.54008       1.973982  18.92602       1.961962  43.99126 2.243607  43.29034 2.266052  0.7009277      3.188850 
1 1 1 12 16 16 o 25.19374 2.773948  6.421142       1.376753  5.562371       1.770586  7.734352       2.189503  23.14609 3.824807  27.24139 4.018706  -4.095304      5.547895 
1 1 1 12 16 17 o 29.94344 2.503781  9.413753       1.461022  9.356295       1.868105  9.504250       2.344506  29.99300 3.114235  29.89388 3.921381  0.9911346E-01  5.007563 
1 1 1 12 16 18 o 16.30224 4.406883  2.946539       2.140335  -1.392049      4.538280  4.187580       2.427226  14.12422 6.582773  18.48025 5.860852  -4.356030      8.813766 
1 1 1 12 16 19 o 15.09322 4.434636  2.912194       2.174880  2.331899       2.831239  3.747562       3.396963  14.14978 5.933053  16.03666 6.592636  -1.886882      8.869271 
1 1 1 12 17 0  o 223.5238 3.515689  503.8476       14.91584  510.0368       18.48001  492.2792       25.26530  225.6134 4.098523  221.4341 5.713352  0.000000       0.000000 
1 1 1 12 17 1  f 137.4584 1.472230  189.0209       4.047026  187.0667       5.675894  191.0418       5.772036  136.7360 2.075494  138.1807 2.088583  -1.444702      2.944461 
1 1 1 12 17 2  o 184.7573 2.180241  342.4158       7.916535  345.2629       10.30513  338.3160       12.36583  185.7182 2.774400  183.7964 3.364001  1.921738       4.360482 
1 1 1 12 17 3  o 101.1598 1.255450  101.7558       2.424850  100.3123       3.000072  104.4756       4.118151  100.1385 1.497961  102.1810 2.015126  -2.042435      2.510900 
1 1 1 12 17 4  o 56.83257 1.048710  32.17322       1.145911  31.81549       1.431100  32.81239       1.912919  56.39718 1.268769  57.26796 1.670147  -0.8707809     2.097419 
1 1 1 12 17 5  o 207.6472 3.138959  428.7306       11.17855  424.9097       12.82101  440.8433       22.82749  205.9386 3.112824  209.3558 5.451841  -3.417236      6.277917 
1 1 1 12 17 6  o 150.7026 1.671092  227.4152       5.036509  225.6918       7.079675  229.1811       7.166517  150.1251 2.357925  151.2802 2.368624  -1.155090      3.342184 
1 1 1 12 17 7  o 116.3748 1.555633  135.1250       3.542806  133.2845       4.547027  137.9686       5.651850  115.3856 1.970361  117.3640 2.407831  -1.978325      3.111265 
1 1 1 12 17 8  o 74.77167 0.9829651 55.44102       1.438867  58.35223       2.308131  53.59057       1.840193  76.35803 1.511387  73.18530 1.257215  3.172737       1.965930 
1 1 1 12 17 9  o 108.1185 1.159443  117.0080       2.506061  117.6123       3.601602  116.4408       3.489277  108.3875 1.661447  107.8495 1.617660  0.5379639      2.318885 
1 1 1 12 17 10 o 79.96596 1.076280  64.11597       1.706267  63.27606       2.580923  64.76807       2.274140  79.49366 1.623352  80.43826 1.413593  -0.9446030     2.152560 
1 1 1 12 17 11 o 73.72810 1.264081  53.55349       1.824820  50.30427       2.323345  58.78559       2.948236  70.86885 1.639186  76.58736 1.924753  -5.718513      2.528163 
1 1 1 12 17 12 o 102.5488 1.364775  105.3852       2.719689  105.6162       4.403493  105.2427       3.458070  102.6090 2.145764  102.4886 1.687052  0.1203995      2.729551 
1 1 1 12 17 13 o 28.90464 2.124764  8.440262       1.217106  6.995866       1.682264  10.02676       1.763073  26.29033 3.199397  31.51894 2.796847  -5.228609      4.249529 
1 1 1 12 17 14 o 66.38002 1.730450  44.42656       2.190747  44.87220       3.711346  44.18825       2.714022  66.53100 2.789186  66.22905 2.048967  0.3019485      3.460899 
1 1 1 12 17 15 o 14.51955 3.417906  2.062853       1.264400  3.125138       1.624361  0.4296375      2.014112  17.03239 4.642458  12.00671 5.017561  5.025682       6.835813 
1 1 1 12 17 16 o 46.25803 1.621664  21.75750       1.498346  20.30614       2.099104  23.26517       2.139434  44.66628 2.349764  47.84977 2.235574  -3.183491      3.243329 
1 1 1 12 17 17 o 24.80693 3.040935  6.576719       1.421170  6.180587       1.771076  7.293000       2.381548  24.17688 3.662748  25.43698 4.855247  -1.260105      6.081870 
1 1 1 12 17 18 o 22.91984 4.731585  7.416848       2.407419  5.054494       4.170678  8.597255       2.948155  19.43123 7.521868  26.40845 5.742219  -6.977219      9.463170 
1 1 1 12 17 19 o 20.82284 6.585969  6.625479       3.066522  6.625479       3.066522  ?              ?         20.82284 6.585969  ?        ?         ?              ?        
1 1 1 12 18 0  o 81.21368 1.736969  66.19518       2.813421  66.97032       3.916011  65.36826       4.044665  81.71241 2.400787  80.71494 2.510871  0.000000       0.000000 
1 1 1 12 18 1  o 148.3770 1.371248  220.2587       4.068816  221.9702       5.804025  218.6049       5.705587  148.9433 1.948401  147.8107 1.930031  1.132584       2.742496 
1 1 1 12 18 2  o 159.8734 1.590253  256.3235       5.053526  260.7152       6.812933  250.9515       7.535029  161.4069 2.110484  158.3399 2.379385  3.067032       3.180506 
1 1 1 12 18 3  o 13.90869 2.563349  2.235953       0.7551572 2.829182       0.8797963 0.5758403      1.471769  16.80995 2.616892  11.00743 4.408504  5.802516       5.126698 
1 1 1 12 18 4  o 70.44685 1.563546  49.84157       2.112301  50.27266       2.642325  49.07832       3.515897  70.87978 1.863949  70.01392 2.510856  0.8658524      3.127091 
1 1 1 12 18 5  o 169.0370 1.924610  286.5621       6.165316  287.2503       7.595409  285.2328       10.55610  169.3829 2.242083  168.6911 3.128827  0.6918030      3.849220 
1 1 1 12 18 6  o 106.4248 1.298329  113.3427       2.762993  112.6030       3.865903  114.1152       3.950391  106.0705 1.822327  106.7790 1.849797  -0.7085495     2.596657 
1 1 1 12 18 7  o 206.4831 2.483860  427.5456       10.03458  425.7360       12.90360  430.3145       15.96112  206.0135 3.131737  206.9527 3.856225  -0.9392242     4.967721 
1 1 1 12 18 8  o 89.72079 1.141181  81.30953       2.028875  70.90681       2.931733  90.87053       2.810624  84.15616 1.741841  95.28542 1.474844  -11.12926      2.282362 
1 1 1 12 18 9  o 12.86694 2.996890  1.671620       0.8789638 0.5011883      1.790209  2.043391       1.008948  11.74729 4.800298  13.98660 3.589224  -2.239309      5.993780 
1 1 1 12 18 10 o 171.4446 1.634737  294.3541       5.599471  301.9127       8.143928  287.5771       7.711454  173.5228 2.346645  169.3664 2.276559  4.156372       3.269475 
1 1 1 12 18 11 o 33.70732 1.592032  11.41121       1.069513  11.59111       1.459471  11.20255       1.571809  33.99926 2.146327  33.41538 2.351924  0.5838814      3.184065 
1 1 1 12 18 12 o 52.22012 1.550590  26.49387       1.499060  29.69138       2.758464  25.15380       1.785769  54.35020 2.537676  50.09005 1.782559  4.260155       3.101180 
1 1 1 12 18 13 o 55.64188 1.382091  31.32200       1.517696  29.63068       2.307353  32.61179       2.014935  54.28519 2.125215  56.99856 1.767532  -2.713375      2.764183 
1 1 1 12 18 14 o 59.15611 1.361169  35.12632       1.601564  36.27398       2.410274  34.21898       2.143101  60.00036 2.008550  58.31185 1.837621  1.688507       2.722338 
1 1 1 12 18 15 o 14.37913 3.513095  1.900195       1.213237  1.395526       1.552424  2.692077       1.944631  12.67523 4.661377  16.08302 5.257271  -3.407785      7.026189 
1 1 1 12 18 16 o 13.84010 3.416984  1.660643       1.315204  3.181247       1.766919  -0.2285987     1.969485  16.91052 4.925921  10.76967 4.736920  6.140850       6.833968 
1 1 1 12 18 17 o 34.14775 2.935272  12.64625       1.966265  11.62777       3.004164  13.40953       2.600707  32.66797 4.598027  35.62754 3.649855  -2.959564      5.870544 
1 1 1 12 18 18 o 18.26506 4.780914  4.365254       2.338279  5.208029       3.343233  3.558218       3.271581  19.49199 6.872386  17.03815 6.648224  2.453840       9.561829 
1 1 1 12 18 19 o 14.86618 6.594891  2.184619       3.921350  2.184619       3.921350  ?              ?         14.86618 6.594891  ?        ?         ?              ?        
1 1 1 12 19 0  o 48.53791 1.270642  24.75561       1.116877  26.55936       1.355310  20.93848       1.971604  51.48128 1.318229  45.59454 2.172647  0.000000       0.000000 
1 1 1 12 19 1  f 70.29161 1.008149  48.42890       1.363459  53.00834       2.307110  45.97107       1.690200  72.79060 1.584758  67.79262 1.246596  4.997978       2.016299 
1 1 1 12 19 2  o 14.73308 1.840667  1.957205       0.3986803 1.835057       0.4330449 2.636477       1.021203  13.54328 1.598744  15.92288 3.316058  -2.379597      3.681334 
1 1 1 12 19 3  o 34.09248 2.297398  0.000000       0.000000  ?              ?         11.63482       1.566479  ?        ?         34.09248 2.297398  ?              ?        
1 1 1 12 19 4  o 12.78730 2.680819  1.598586       0.7204428 1.355057       0.9146275 1.996690       1.169413  11.63312 3.581339  13.94147 3.990135  -2.308352      5.361639 
1 1 1 12 19 5  o 251.2894 2.812857  633.6119       13.33805  632.9282       16.34683  634.9738       23.07082  251.2500 3.253101  251.3288 4.589769  -0.7884216E-01 5.625713 
1 1 1 12 19 6  o 154.3871 1.705074  238.7618       5.264701  237.7927       7.414466  239.7472       7.476747  154.0717 2.406174  154.7025 2.416493  -0.6307373     3.410148 
1 1 1 12 19 7  o 113.4565 1.370083  128.9030       3.108628  128.1351       4.417246  129.6564       4.375577  113.1205 1.952451  113.7924 1.922614  -0.6718674     2.740166 
1 1 1 12 19 8  o 85.29770 0.9544423 72.31046       1.602287  75.54889       2.523819  70.12388       2.073830  86.88155 1.452448  83.71385 1.238642  3.167694       1.908885 
1 1 1 12 19 9  o 57.95963 1.050863  33.78896       1.202193  32.60349       1.838432  34.67460       1.589024  57.06157 1.610920  58.85769 1.349886  -1.796120      2.101727 
1 1 1 12 19 10 o 116.3464 1.335444  135.5612       3.082165  135.0060       4.101295  136.2816       4.671916  116.0878 1.766463  116.6050 2.003309  -0.5172272     2.670887 
1 1 1 12 19 11 o 91.18671 1.419043  81.83900       2.328262  86.85431       4.448422  79.94676       2.732404  93.02683 2.390935  89.34660 1.529104  3.680237       2.838085 
1 1 1 12 19 12 o 65.45124 1.191822  42.90126       1.558869  43.82828       2.259040  42.05855       2.153866  66.12357 1.708195  64.77892 1.662475  1.344650       2.383643 
1 1 1 12 19 13 o 51.23540 1.458375  26.53096       1.483809  24.91310       2.191966  27.89938       2.015916  49.76735 2.202213  52.70346 1.912508  -2.936119      2.916750 
1 1 1 12 19 14 o 51.28915 1.459803  26.30498       1.490850  28.74520       2.240514  24.36604       1.997168  53.40078 2.097829  49.17751 2.030570  4.223267       2.919606 
1 1 1 12 19 15 o 34.29889 1.971505  12.10202       1.331672  12.87536       1.773223  11.10171       2.016725  35.63024 2.488368  32.96754 3.058652  2.662693       3.943010 
1 1 1 12 19 16 o 13.96058 3.758784  1.695436       1.327248  1.688661       1.539164  1.715085       2.621114  13.12048 4.659257  14.80068 5.899588  -1.680204      7.517567 
1 1 1 12 19 17 o 15.73733 4.338922  2.228765       1.924802  3.061987       3.125301  1.719586       2.443131  17.11857 6.539722  14.35608 5.704122  2.762496       8.677843 
1 1 1 12 19 18 o 54.17908 2.563313  24.99729       2.436846  16.05655       2.780965  54.56601       5.057373  38.07214 3.652231  70.28603 3.597708  -32.21389      5.126626 
1 1 1 12 19 19 o 14.36092 5.740349  0.000000       0.000000  ?              ?         2.643031       2.488408  ?        ?         14.36092 5.740349  ?              ?        
1 1 1 12 20 0  o 120.2919 2.256948  144.7818       5.406105  140.5827       7.331873  149.7846       8.002895  118.3917 3.101159  122.1921 3.279948  0.000000       0.000000 
1 1 1 12 20 1  o 117.0267 1.420346  136.7940       3.256889  138.3770       5.165378  135.7494       4.196099  117.5786 2.196563  116.4748 1.801290  1.103806       2.840693 
1 1 1 12 20 2  o 95.77327 0.9849185 92.06454       1.854322  93.45587       2.419501  90.08396       2.886751  96.65681 1.251594  94.88972 1.521109  1.767097       1.969837 
1 1 1 12 20 3  o 142.2707 1.637485  202.7212       4.427190  202.8334       5.467834  202.5076       7.543689  142.3565 1.920473  142.1849 2.652775  0.1715851      3.274970 
1 1 1 12 20 4  o 98.29302 1.232673  96.37198       2.326594  95.56853       2.902828  97.81524       3.890589  97.73225 1.485092  98.85380 1.967850  -1.121552      2.465347 
1 1 1 12 20 5  o 160.5962 1.837528  258.6779       5.603713  259.2896       6.918541  257.5113       9.554645  160.9204 2.149678  160.2719 2.980760  0.6484985      3.675057 
1 1 1 12 20 6  o 96.11247 1.238294  91.81078       2.267776  90.34487       2.798029  94.61732       3.871562  95.01634 1.472393  97.20861 1.991368  -2.192268      2.476588 
1 1 1 12 20 7  o 59.42701 1.205217  35.39285       1.430591  36.24631       1.988463  34.47710       2.059742  60.17249 1.652303  58.68154 1.755017  1.490952       2.410433 
1 1 1 12 20 8  o 155.6008 1.809620  245.3069       5.027215  237.3521       9.507209  248.3944       5.923016  153.7243 3.092291  157.4772 1.880595  -3.752838      3.619241 
1 1 1 12 20 9  o 86.53635 1.106048  75.00163       1.896503  74.77512       2.882957  75.17445       2.518048  86.41405 1.668107  86.65865 1.452855  -0.2446060     2.212095 
1 1 1 12 20 10 o 94.04562 1.275966  88.94131       2.364944  90.62279       3.107507  86.62703       3.645656  95.12192 1.633434  92.96933 1.960677  2.152588       2.551932 
1 1 1 12 20 11 o 55.33053 1.198624  30.78457       1.311348  29.91916       1.996237  31.44151       1.739261  54.63516 1.826880  56.02589 1.552194  -1.390736      2.397247 
1 1 1 12 20 12 o 32.94813 1.744621  10.92822       1.147845  11.77522       1.642275  10.11928       1.604963  34.20197 2.400848  31.69429 2.531944  2.507675       3.489242 
1 1 1 12 20 13 o 62.46497 1.253352  39.23351       1.563512  36.62482       2.202598  41.88308       2.219782  60.36168 1.824500  64.56826 1.718942  -4.206585      2.506704 
1 1 1 12 20 14 o 74.05122 1.612427  54.43692       2.137178  57.53009       4.110006  53.29058       2.502053  75.30927 2.728752  72.79317 1.718604  2.516090       3.224855 
1 1 1 12 20 15 o 22.59527 2.871375  5.179499       1.239358  3.448335       1.601041  7.767862       1.957699  17.77029 4.498407  27.42024 3.569806  -9.649952      5.742750 
1 1 1 12 20 16 o 60.73900 1.622912  37.36938       1.883864  36.63872       2.332674  38.73960       3.194438  60.07288 1.941537  61.40512 2.601117  -1.332237      3.245824 
1 1 1 12 20 17 o 16.08652 4.680146  2.225089       2.490761  0.2543032E-01  4.230787  3.391883       3.081347  14.85877 6.707498  17.31426 6.528746  -2.455488      9.360291 
1 1 1 12 20 18 o 16.43954 4.446026  3.397904       1.937667  3.108587       2.336492  4.035136       3.467580  15.70380 5.724113  17.17529 6.804638  -1.471493      8.892052 
1 1 1 12 21 0  o 180.2345 2.880493  323.2351       9.642914  318.6183       11.62177  333.4371       17.27604  178.2962 3.261554  182.1727 4.748814  0.000000       0.000000 
1 1 1 12 21 1  o 103.9915 1.004935  108.1050       2.088736  110.5983       3.020342  105.8196       2.891694  105.1392 1.436354  102.8438 1.405867  2.295418       2.009870 
1 1 1 12 21 2  o 87.87697 0.9315660 76.52553       1.590456  74.29156       2.008468  80.28179       2.604387  86.17776 1.165305  89.57618 1.453728  -3.398415      1.863132 
1 1 1 12 21 3  o 43.32157 1.004007  17.99524       0.8485356 15.39863       1.065805  22.49025       1.402294  39.23211 1.358332  47.41103 1.478869  -8.178917      2.008014 
1 1 1 12 21 4  o 77.07536 1.079158  59.30172       1.616325  58.84682       2.051808  60.04568       2.623961  76.69255 1.337684  77.45818 1.693792  -0.7656326     2.158316 
1 1 1 12 21 5  o 103.0460 1.345163  106.1048       2.728284  105.1821       3.548426  107.4390       4.266925  102.5093 1.730782  103.5827 2.059671  -1.073334      2.690326 
1 1 1 12 21 6  o 80.02431 1.238690  63.97191       1.979867  68.69623       2.871235  59.68925       2.733734  82.83584 1.733088  77.21278 1.770260  5.623062       2.477381 
1 1 1 12 21 7  o 89.51605 1.516790  81.58218       2.575320  76.06558       4.324603  84.61349       3.205718  87.10441 2.482425  91.92770 1.743609  -4.823288      3.033580 
1 1 1 12 21 8  o 62.78410 1.141234  40.29148       1.363229  36.68387       2.258628  42.35881       1.709777  60.51329 1.866225  65.05490 1.314103  -4.541607      2.282469 
1 1 1 12 21 9  o 69.94938 1.148237  51.39045       1.427492  43.66103       2.623056  54.64288       1.701523  66.00487 1.987017  73.89389 1.151329  -7.889023      2.296474 
1 1 1 12 21 10 o 94.03365 1.280235  88.45774       2.359688  87.87465       3.043289  89.33681       3.736628  93.66441 1.624571  94.40289 1.979085  -0.7384796     2.560471 
1 1 1 12 21 11 o 82.28160 1.148196  68.00653       1.883965  65.25156       2.736681  70.48827       2.597427  80.68600 1.695883  83.87719 1.548351  -3.191185      2.296391 
1 1 1 12 21 12 o 36.18153 1.544410  13.16816       1.117445  13.07600       1.589379  13.25825       1.571386  36.05441 2.204140  36.30866 2.163927  -0.2542534     3.088821 
1 1 1 12 21 13 o 36.95878 1.880395  13.70498       1.356849  13.22374       1.726495  14.48233       2.194284  36.16703 2.386836  37.75053 2.906296  -1.583496      3.760790 
1 1 1 12 21 14 o 50.15971 1.446306  25.38042       1.450879  25.43518       2.061120  25.32663       2.042709  50.21183 2.052424  50.10759 2.038323  0.1042480      2.892612 
1 1 1 12 21 15 o 12.03985 3.323738  1.075735       1.161664  1.313653       1.558386  0.7782102      1.742704  12.36571 4.647179  11.71398 4.753174  0.6517305      6.647476 
1 1 1 12 21 16 f 30.76507 3.286012  9.907598       1.977890  12.70149       3.226071  8.224916       2.503631  34.04340 4.738175  27.48675 4.554252  6.556646       6.572025 
1 1 1 12 21 17 o 22.78030 3.590822  5.435373       2.469219  -4.357206      3.651512  13.68602       3.351724  10.93124 5.306221  34.62936 4.839426  -23.69813      7.181645 
1 1 1 12 21 18 f 17.42039 6.891546  0.000000       0.000000  ?              ?         5.062735       3.551872  ?        ?         17.42039 6.891546  ?              ?        
1 1 1 12 22 0  o 107.5433 1.459794  115.7868       3.136452  118.9902       4.492636  112.7411       4.380708  108.9954 2.062577  106.0912 2.066343  0.000000       0.000000 
1 1 1 12 22 1  o 100.2311 0.9744334 100.4878       1.953123  99.11315       2.735608  101.9171       2.789445  99.53222 1.374232  100.9301 1.381871  -1.397835      1.948867 
1 1 1 12 22 2  o 124.6756 1.287996  155.6298       3.198101  156.1911       4.332745  154.9579       4.740273  124.9277 1.734101  124.4235 1.904895  0.5041885      2.575991 
1 1 1 12 22 3  o 97.15471 1.183289  94.62657       2.279829  93.21698       3.442334  95.72797       3.042830  96.50365 1.783525  97.80576 1.555547  -1.302109      2.366578 
1 1 1 12 22 4  o 31.65494 1.192559  9.948229       0.7449607 9.558146       0.9689280 10.51220       1.165041  30.90411 1.567636  32.40578 1.797582  -1.501669      2.385117 
1 1 1 12 22 5  o 119.6302 1.515254  143.7777       3.601168  147.3208       4.855568  139.4462       5.368637  121.2859 2.001703  117.9744 2.275339  3.311501       3.030509 
1 1 1 12 22 6  o 97.02849 1.573191  94.52802       2.548569  94.68814       2.896064  93.97834       5.365949  97.26437 1.488759  96.79260 2.771880  0.4717712      3.146382 
1 1 1 12 22 7  f 95.01079 1.318708  90.29335       2.469446  89.66251       3.223622  91.18932       3.841796  94.62310 1.703401  95.39847 2.013552  -0.7753677     2.637417 
1 1 1 12 22 8  o 86.53297 1.254212  75.65216       1.992753  73.32323       3.597809  76.68282       2.393419  85.53701 2.103072  87.52894 1.367216  -1.991928      2.508424 
1 1 1 12 22 9  o 25.27589 1.641235  6.318006       0.6436436 6.554092       1.510931  6.265665       0.7114228 25.53534 2.958510  25.01644 1.421910  0.5188923      3.282470 
1 1 1 12 22 10 o 45.62669 1.239442  20.86056       1.120512  20.85231       1.704581  20.86684       1.486914  45.61254 1.868544  45.64085 1.628929  -0.2830887E-01 2.478884 
1 1 1 12 22 11 o 54.18503 1.175001  29.40796       1.261706  29.63694       1.921886  29.23454       1.672615  54.36111 1.767703  54.00896 1.548461  0.3521500      2.350002 
1 1 1 12 22 12 o 18.36111 3.635939  3.869524       1.309555  2.053647       2.826153  4.366018       1.477778  16.31642 6.223059  20.40581 3.762148  -4.089390      7.271879 
1 1 1 12 22 13 f 19.56037 3.519122  3.301190       1.249479  2.351422       1.429449  6.376689       2.572277  14.95077 4.452343  24.16996 5.451010  -9.219187      7.038243 
1 1 1 12 22 14 o 35.43106 1.828621  12.66727       1.280682  12.25404       1.675745  13.24757       1.985787  34.77580 2.409355  36.08633 2.751440  -1.310524      3.657241 
1 1 1 12 22 15 f 12.90187 3.464293  1.402651       1.251660  1.823867       1.677835  0.8740873      1.879515  13.64223 4.862599  12.16152 4.935628  1.480703       6.928586 
1 1 1 12 22 16 o 33.83019 3.085713  12.67831       2.021926  10.02729       2.999887  14.88510       2.737028  30.12223 4.979523  37.53815 3.645662  -7.415920      6.171426 
1 1 1 12 22 17 o 14.49951 6.222982  0.000000       0.000000  ?              ?         1.501283       3.240538  ?        ?         14.49951 6.222982  ?              ?        
1 1 1 12 22 18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 12 23 0  o 207.0722 2.677496  430.0735       11.07878  426.6667       15.51129  433.6213       15.82905  206.2383 3.763325  207.9060 3.809636  0.000000       0.000000 
1 1 1 12 23 1  o 115.2632 1.184650  132.7630       2.698257  131.6509       3.544721  134.2952       4.160688  114.6975 1.545247  115.8289 1.796049  -1.131371      2.369300 
1 1 1 12 23 2  o 82.70999 1.026500  67.63950       1.548471  66.50201       1.836553  70.43636       2.879834  81.53249 1.126270  83.88750 1.716486  -2.355003      2.053000 
1 1 1 12 23 3  o 76.03360 0.9239475 58.37504       1.383274  54.49409       2.111609  61.29241       1.830796  73.79530 1.430720  78.27189 1.169511  -4.476585      1.847895 
1 1 1 12 23 4  o 74.93687 1.084205  55.63944       1.581467  53.84694       2.002111  58.61348       2.578886  73.35493 1.364674  76.51881 1.685132  -3.163879      2.168411 
1 1 1 12 23 5  o 93.97841 1.211997  88.65555       2.217026  89.44955       2.833837  87.40286       3.559483  94.53523 1.498826  93.42159 1.905064  1.113640       2.423995 
1 1 1 12 23 6  o 180.1705 2.658481  326.4413       7.730824  326.2578       8.671146  327.1524       17.06931  180.3885 2.403464  179.9525 4.742725  0.4359741      5.316962 
1 1 1 12 23 7  o 104.1782 1.388919  108.4992       2.837134  107.5314       3.659466  109.9574       4.491909  103.6165 1.765871  104.7400 2.144315  -1.123520      2.777838 
1 1 1 12 23 8  o 73.57739 1.120750  54.74678       1.606366  51.75012       2.543396  56.73539       2.071906  71.87287 1.769371  75.28191 1.376098  -3.409042      2.241499 
1 1 1 12 23 9  o 62.87391 1.082277  38.54177       1.194088  41.77699       2.386305  37.46112       1.379174  64.56652 1.847943  61.18129 1.127121  3.385227       2.164554 
1 1 1 12 23 10 o 50.85743 1.090165  26.52238       1.005023  24.45277       1.830121  27.41602       1.202585  49.38212 1.853019  52.33274 1.148979  -2.950626      2.180329 
1 1 1 12 23 11 o 23.92924 2.202940  5.917472       1.031417  4.816673       1.518716  6.859836       1.405179  21.78394 3.485861  26.07454 2.694541  -4.290609      4.405880 
1 1 1 12 23 12 o 68.05561 1.166186  46.26799       1.579825  49.16294       2.376636  43.97608       2.114661  69.94234 1.698996  66.16888 1.597927  3.773468       2.332372 
1 1 1 12 23 13 o 42.89920 1.523952  18.57321       1.306591  18.70326       1.817473  18.43410       1.879694  43.06253 2.110272  42.73587 2.199199  0.3266563      3.047905 
1 1 1 12 23 14 o 39.10813 1.652612  15.55005       1.288498  16.34525       1.784804  14.68451       1.862075  40.18107 2.220951  38.03518 2.447833  2.145889       3.305224 
1 1 1 12 23 15 o 10.36068 3.347333  -1.074242      1.557456  -3.740355      2.861776  0.4772238E-01  1.856462  9.938124 4.796506  10.78324 4.670342  -0.8451128     6.694667 
1 1 1 12 23 16 o 21.40245 4.451830  5.255760       1.952062  4.336073       2.393028  7.084803       3.374735  19.09787 5.775671  23.70703 6.776195  -4.609161      8.903661 
1 1 1 12 23 17 o 38.06481 4.460994  0.000000       0.000000  ?              ?         16.83107       3.396138  ?        ?         38.06481 4.460994  ?              ?        
1 1 1 12 23 18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 12 24 0  o 151.0497 1.981745  228.6983       5.982117  230.1928       8.455528  227.2007       8.464460  151.5456 2.791879  150.5537 2.813302  0.000000       0.000000 
1 1 1 12 24 1  o 120.5066 1.143848  145.3315       2.756473  146.2966       3.934983  144.4016       3.862508  120.8987 1.627388  120.1145 1.607845  0.7842712      2.287697 
1 1 1 12 24 2  o 100.4562 1.026742  100.5312       2.006260  99.05467       2.546637  102.9469       3.257333  99.49683 1.279757  101.4156 1.605933  -1.918747      2.053485 
1 1 1 12 24 3  o 137.1313 1.309286  188.3383       3.589497  186.7910       5.136055  189.8156       5.018613  136.5777 1.880268  137.6848 1.822501  -1.107040      2.618572 
1 1 1 12 24 4  o 84.63739 0.9275268 71.60463       1.551126  72.19611       2.390904  71.17476       2.038294  84.93443 1.407500  84.34035 1.208374  0.5940781      1.855054 
1 1 1 12 24 5  o 144.9872 1.787604  211.5645       5.151524  218.4715       6.977798  203.2895       7.637528  147.6236 2.363375  142.3508 2.682643  5.272812       3.575209 
1 1 1 12 24 6  o 40.91265 1.456690  16.59807       1.174376  17.77267       1.850423  15.80588       1.519642  42.10578 2.197350  39.71952 1.912966  2.386261       2.913380 
1 1 1 12 24 7  o 67.72850 1.140991  45.74979       1.493930  45.23066       1.879870  46.63958       2.461150  67.22030 1.398291  68.23671 1.803392  -1.016411      2.281981 
1 1 1 12 24 8  o 94.56497 1.164488  89.62890       2.092349  89.36536       3.564600  89.76744       2.584418  94.43552 1.887319  94.69444 1.364609  -0.2589188     2.328977 
1 1 1 12 24 9  o 130.4557 1.382164  170.8612       3.451816  169.7579       5.780464  171.4727       4.303322  130.0802 2.221885  130.8313 1.644608  -0.7510986     2.764328 
1 1 1 12 24 10 o 117.7476 1.486646  137.1783       3.036728  143.2287       6.119262  135.2015       3.497827  119.3345 2.563911  116.1607 1.505598  3.173805       2.973292 
1 1 1 12 24 11 o 79.36987 1.134592  63.29535       1.797789  60.72621       2.586167  65.69786       2.500892  77.79985 1.662064  80.93990 1.544907  -3.140045      2.269184 
1 1 1 12 24 12 o 58.22530 1.330636  34.06513       1.544407  33.45030       2.092264  34.80117       2.289245  57.66230 1.814239  58.78831 1.947024  -1.126019      2.661272 
1 1 1 12 24 13 o 48.84515 1.322334  23.80198       1.284596  26.36262       1.946139  21.82490       1.710058  51.14364 1.902621  46.54667 1.836928  4.596966       2.644668 
1 1 1 12 24 14 f 21.17654 2.848523  4.920466       1.147472  5.362854       1.485738  4.266519       1.806392  22.75849 3.264141  19.59460 4.669231  3.163881       5.697046 
1 1 1 12 24 15 o 18.75251 4.202456  3.936593       1.741951  5.130920       2.800148  3.182591       2.224874  20.67570 6.246650  16.82933 5.623336  3.846375       8.404912 
1 1 1 12 24 16 o 14.59929 4.295905  1.602782       2.098780  2.348279       2.827577  0.6881478      3.131953  15.42804 6.134485  13.77054 6.015586  1.657503       8.591809 
1 1 1 12 24 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 12 25 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 12 25 1  o 157.9288 1.460587  249.7206       4.611618  253.7922       6.632556  245.9099       6.416437  159.1721 2.083454  156.6855 2.047554  2.486694       2.921174 
1 1 1 12 25 2  o 90.97399 1.102188  82.49016       1.871487  81.86873       2.266007  83.82355       3.319286  90.45296 1.252589  91.49502 1.813916  -1.042053      2.204376 
1 1 1 12 25 3  f 55.54252 0.9039074 28.89111       0.9096721 26.49629       1.060085  35.57983       1.771643  51.46331 1.029943  59.62173 1.485736  -8.158421      1.807815 
1 1 1 12 25 4  o 92.24149 0.9699271 85.27658       1.785450  83.13261       2.593099  87.20925       2.462012  91.13454 1.422676  93.34845 1.318722  -2.213913      1.939854 
1 1 1 12 25 5  o 73.31812 1.191723  53.05406       1.728402  48.90342       2.252191  59.00108       2.695863  69.88460 1.611364  76.75165 1.756225  -6.867050      2.383447 
1 1 1 12 25 6  o 148.0947 2.343972  209.8744       5.691233  202.4444       6.367517  239.3847       12.68998  142.1081 2.240377  154.0812 4.117953  -11.97302      4.687945 
1 1 1 12 25 7  o 84.21945 1.192712  71.19492       1.959703  71.71968       2.513901  70.38205       3.128794  84.63187 1.485198  83.80704 1.866665  0.8248215      2.385425 
1 1 1 12 25 8  o 104.2566 1.106405  108.4209       2.282557  111.8283       3.515985  105.9388       3.000905  105.6561 1.663883  102.8571 1.458774  2.798988       2.212810 
1 1 1 12 25 9  o 38.19668 1.295033  14.43458       0.8249058 14.98274       1.758130  14.27985       0.9341080 38.62774 2.275736  37.76562 1.236717  0.8621140      2.590066 
1 1 1 12 25 10 o 26.14316 1.875791  7.934361       0.7429981 5.311420       1.587018  8.670658       0.8408408 22.87738 3.468531  29.40894 1.429567  -6.531557      3.751582 
1 1 1 12 25 11 o 60.86227 1.056738  36.58608       1.179844  38.64081       2.178632  35.73340       1.403462  62.01179 1.756628  59.71276 1.175178  2.299030       2.113477 
1 1 1 12 25 12 o 23.66874 2.340434  5.777078       1.095733  5.155344       1.612675  6.310238       1.493390  22.43020 3.594874  24.90728 2.997899  -2.477085      4.680868 
1 1 1 12 25 13 o 11.12060 3.295199  0.3250872      1.194977  0.1729955      1.504022  0.5854632      1.967895  10.15467 4.294140  12.08653 4.999370  -1.931863      6.590397 
1 1 1 12 25 14 o 10.45833 3.120336  0.3050912      1.108235  0.3991544      1.450383  0.1731245      1.717928  10.27680 4.273874  10.63986 4.547525  -0.3630648     6.240672 
1 1 1 12 25 15 o 27.46446 3.459707  9.342709       1.717211  5.185693       2.705497  12.14723       2.222212  20.83457 6.103913  34.09434 3.258916  -13.25977      6.919414 
1 1 1 12 25 16 o 19.13786 6.693714  0.000000       0.000000  ?              ?         4.843098       3.166146  ?        ?         19.13786 6.693714  ?              ?        
1 1 1 12 25 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 12 26 0  o 144.4161 1.917158  209.0743       5.532454  213.2825       7.870293  204.9636       7.778654  145.8555 2.700041  142.9767 2.722455  0.000000       0.000000 
1 1 1 12 26 1  o 89.25334 1.110891  79.52659       1.863857  79.10812       2.273031  80.38544       3.256320  88.91179 1.278251  89.59489 1.817247  -0.6831055     2.221781 
1 1 1 12 26 2  o 101.2470 1.184753  102.6397       2.393692  102.6316       3.504148  102.6469       3.277582  101.2390 1.730632  101.2551 1.618479  -0.1609802E-01 2.369507 
1 1 1 12 26 3  o 84.41135 0.8731264 71.34513       1.472861  72.42144       2.051824  70.20094       2.115518  85.06996 1.205962  83.75272 1.262954  1.317238       1.746253 
1 1 1 12 26 4  o 43.83345 0.9205145 18.55738       0.7791706 21.77738       1.321582  16.84178       0.9646613 46.64252 1.416713  41.02437 1.175717  5.618156       1.841029 
1 1 1 12 26 5  o 106.9573 1.356395  114.8494       2.884202  116.9933       3.893020  112.2407       4.294176  108.0776 1.801030  105.8370 2.028673  2.240532       2.712789 
1 1 1 12 26 6  o 61.49469 0.9310336 36.88513       1.070122  40.55656       1.926972  35.24796       1.286785  63.64030 1.513955  59.34908 1.084082  4.291229       1.862067 
1 1 1 12 26 7  o 103.1865 1.229564  107.2433       2.433872  104.6339       4.038061  108.7321       3.050182  102.1674 1.976199  104.2057 1.463539  -2.038300      2.459128 
1 1 1 12 26 8  o 92.68892 1.040669  86.04060       1.910853  86.10969       2.910150  85.98825       2.533535  92.71152 1.569465  92.66631 1.367020  0.4521179E-01  2.081337 
1 1 1 12 26 9  o 53.90668 0.9379712 29.33165       0.9858530 28.07214       1.562692  30.16433       1.270609  52.92706 1.476269  54.88630 1.157492  -1.959240      1.875942 
1 1 1 12 26 10 o 63.42453 1.134498  39.97407       1.267337  41.14440       2.487060  39.56359       1.472916  64.00066 1.942995  62.84840 1.171800  1.152264       2.268997 
1 1 1 12 26 11 o 44.55752 1.241752  19.72822       0.9803182 20.48937       1.909331  19.45574       1.142391  45.07584 2.117909  44.03919 1.297017  1.036648       2.483504 
1 1 1 12 26 12 f 25.37022 1.789816  6.202569       0.8307797 7.314045       1.576266  5.775057       0.9775826 26.81025 2.939670  23.93018 2.042572  2.880068       3.579631 
1 1 1 12 26 13 o 28.26206 3.899842  11.70753       1.876422  3.611530       3.808610  14.30260       2.156284  19.14454 7.246782  37.37958 2.884308  -18.23504      7.799685 
1 1 1 12 26 14 o 48.86140 2.031174  27.46020       1.716913  18.17713       3.000371  31.97995       2.093565  41.56208 3.609505  56.16072 1.863905  -14.59865      4.062348 
1 1 1 12 26 15 f 20.96162 3.978054  3.265587       1.899455  0.1817009      2.251267  10.88500       3.538658  11.79164 5.125561  30.13160 6.085087  -18.33997      7.956108 
1 1 1 12 26 16 o 24.06712 8.355752  0.000000       0.000000  ?              ?         10.02714       4.925913  ?        ?         24.06712 8.355752  ?              ?        
1 1 1 12 26 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 12 27 0  o 53.63054 1.326768  28.82801       1.421174  28.82801       1.421174  28.82801       1.421174  53.63054 1.326768  53.63054 1.326768  0.000000       0.000000 
1 1 1 12 27 1  o 50.27760 0.7951872 25.09557       0.7890614 24.13317       1.026780  26.48373       1.233156  49.11178 1.045350  51.44343 1.198555  -2.331646      1.590374 
1 1 1 12 27 2  o 19.95432 1.536207  3.826697       0.5262803 3.680593       0.5998714 4.314983       1.096640  19.17294 1.564370  20.73569 2.644329  -1.562750      3.072414 
1 1 1 12 27 3  o 100.1899 1.092339  99.92316       2.147614  97.62493       2.765803  103.4130       3.408199  98.75780 1.400296  101.6220 1.676899  -2.864227      2.184679 
1 1 1 12 27 4  o 125.8514 1.492208  158.9268       3.638035  159.4892       4.609015  157.9974       5.925439  126.1826 1.826328  125.5202 2.360354  0.6624222      2.984416 
1 1 1 12 27 5  o 77.66354 0.9464527 60.59565       1.453648  58.87891       2.211392  61.90190       1.928965  76.68480 1.441871  78.64229 1.226417  -1.957489      1.892905 
1 1 1 12 27 6  o 51.24180 1.125351  27.22890       0.9990785 24.42043       1.940106  28.24244       1.165495  49.35934 1.965287  53.12426 1.096952  -3.764915      2.250702 
1 1 1 12 27 7  o 67.19368 0.9161844 45.31241       1.213139  44.53159       1.875478  45.87415       1.590744  66.68804 1.406158  67.69931 1.174860  -1.011269      1.832369 
1 1 1 12 27 8  o 101.4512 1.180283  103.1531       2.394817  103.0202       3.382640  103.2867       3.390940  101.3858 1.668202  101.5166 1.670141  -0.1307602     2.360566 
1 1 1 12 27 9  o 44.31549 1.220098  18.62602       0.9021914 21.71032       1.973006  17.81061       1.014463  46.46584 2.123072  42.16515 1.202964  4.300686       2.440196 
1 1 1 12 27 10 o 39.94668 0.9874595 16.10445       0.7672647 15.58570       1.227766  16.43687       0.9828124 39.40004 1.558077  40.49333 1.213549  -1.093292      1.974919 
1 1 1 12 27 11 o 39.20434 1.545138  15.24760       1.199792  17.45151       1.861710  13.68205       1.569092  41.57769 2.238833  36.83099 2.130124  4.746693       3.090276 
1 1 1 12 27 12 o 14.78470 2.907657  2.056294       0.8326249 3.211140       1.560736  1.596866       0.9844099 17.20939 4.488338  12.36000 3.697662  4.849385       5.815314 
1 1 1 12 27 13 o 45.35923 1.607391  21.03753       1.439571  21.59205       1.905898  20.30094       2.196639  46.12773 2.065892  44.59074 2.463112  1.536995       3.214783 
1 1 1 12 27 14 o 24.25265 3.455338  7.325782       1.511351  4.705298       2.674799  8.554777       1.831789  19.87692 6.125536  28.62837 3.199256  -8.751453      6.910675 
1 1 1 12 27 15 o 14.47732 4.401620  1.218708       2.261234  0.9936473      2.922938  1.554173       3.568563  13.75360 5.906755  15.20105 6.527425  -1.447450      8.803240 
1 1 1 12 27 16 f 18.64872 8.220121  0.000000       0.000000  ?              ?         6.045504       5.961898  ?        ?         18.64872 8.220121  ?              ?        
1 1 1 12 27 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 12 28 0  o 156.7000 2.061285  246.2684       6.453355  244.5790       9.009856  248.0481       9.247632  156.1523 2.887161  157.2477 2.942767  0.000000       0.000000 
1 1 1 12 28 1  o 63.21555 0.8645387 39.86736       1.089505  38.55044       1.472924  41.45843       1.619001  62.06770 1.186546  64.36340 1.257703  -2.295700      1.729077 
1 1 1 12 28 2  o 41.66096 0.9282998 17.01185       0.7133514 16.47069       0.8504385 18.29643       1.310264  40.57287 1.048038  42.74905 1.532507  -2.176178      1.856600 
1 1 1 12 28 3  o 109.6107 1.207416  120.2950       2.633120  119.8653       3.544369  120.8243       3.933555  109.4014 1.619892  109.8200 1.790910  -0.4185944     2.414831 
1 1 1 12 28 4  o 39.31039 0.9380654 15.37467       0.7344537 16.48311       1.101518  14.48745       0.9854894 40.57728 1.357309  38.04351 1.295214  2.533775       1.876131 
1 1 1 12 28 5  o 35.11859 1.324809  11.91039       0.8118657 13.28404       1.646893  11.46939       0.9331280 36.39035 2.262816  33.84684 1.378457  2.543514       2.649619 
1 1 1 12 28 6  o 9.908661 2.467623  0.6914710      0.6043467 1.417586       1.020465  0.2992250      0.7500228 11.95530 3.801068  7.862022 3.147784  4.093278       4.935246 
1 1 1 12 28 7  o 71.57264 0.9349791 51.15984       1.312886  51.99883       2.076441  50.60105       1.694610  72.05090 1.440954  71.09438 1.191803  0.9565277      1.869958 
1 1 1 12 28 8  o 40.58730 0.9526765 16.62987       0.7516816 15.98073       1.202371  17.04634       0.9630876 39.92129 1.505926  41.25330 1.167286  -1.332008      1.905353 
1 1 1 12 28 9  o 56.20639 1.122602  31.74086       1.259420  32.61316       1.742022  30.78567       1.822909  57.02332 1.527465  55.38946 1.645537  1.633862       2.245204 
1 1 1 12 28 10 o 59.66103 0.9591307 35.92689       1.129740  34.27882       1.719962  37.17748       1.498270  58.43276 1.471745  60.88930 1.230323  -2.456543      1.918261 
1 1 1 12 28 11 f 19.23281 2.305064  3.734271       0.6830657 4.037513       1.566943  3.663127       0.7589752 19.40301 4.158151  19.06261 1.990743  0.3403988      4.610127 
1 1 1 12 28 12 o 35.60276 1.516116  12.88529       0.9207520 12.72673       1.873043  12.93581       1.057325  35.34345 2.649775  35.86207 1.474154  -0.5186234     3.032233 
1 1 1 12 28 13 o 28.06734 3.235320  9.345518       1.010604  7.680953       3.149853  9.536530       1.067014  25.43090 6.232973  30.70377 1.737594  -5.272861      6.470640 
1 1 1 12 28 14 o 17.03422 3.983402  3.396687       1.672605  1.336717       2.952794  4.369937       2.029621  14.60906 6.088258  19.45938 5.138392  -4.850320      7.966804 
1 1 1 12 28 15 f 19.37132 5.435171  4.365211       2.377250  3.968280       2.531290  7.331955       6.920293  17.69242 5.998092  21.05023 9.065717  -3.357813      10.87034 
1 1 1 12 28 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 12 29 0  o 11.67548 6.650543  1.840872       2.390661  1.840872       2.390661  1.840872       2.390661  11.67548 6.650543  11.67548 6.650543  0.000000       0.000000 
1 1 1 12 29 1  o 99.25887 1.193904  98.35046       2.246254  99.75922       3.862424  97.63048       2.761225  99.76748 1.935713  98.75027 1.398085  1.017212       2.387808 
1 1 1 12 29 2  o 84.88431 1.077759  72.26724       1.824593  70.43948       2.662512  73.88564       2.505379  83.86581 1.587364  85.90280 1.458264  -2.036987      2.155518 
1 1 1 12 29 3  o 89.10785 0.9968550 79.45600       1.769693  79.92760       2.624080  79.06257       2.396785  89.34585 1.468496  88.86984 1.348480  0.4760056      1.993710 
1 1 1 12 29 4  o 71.74783 1.145165  51.36460       1.573979  50.88069       1.957523  52.24970       2.647395  71.28828 1.372963  72.20737 1.833189  -0.9190826     2.290330 
1 1 1 12 29 5  o 86.77631 1.062124  75.61044       1.796073  74.53349       2.874418  76.30023       2.300455  86.25306 1.666270  87.29955 1.317564  -1.046486      2.124248 
1 1 1 12 29 6  o 59.83983 0.9356716 35.93730       1.116381  34.66704       1.626490  37.06878       1.535074  58.83403 1.382270  60.84564 1.261449  -2.011612      1.871343 
1 1 1 12 29 7  o 117.6194 1.291195  138.2695       3.021315  133.4559       4.040431  144.3750       4.550464  115.3247 1.751763  119.9142 1.897384  -4.589424      2.582390 
1 1 1 12 29 8  o 119.2455 1.321073  142.7370       3.147461  141.8084       4.348060  143.7592       4.562007  118.8483 1.829247  119.6427 1.906513  -0.7943497     2.642147 
1 1 1 12 29 9  o 86.77864 1.334330  75.08279       2.252547  72.77114       2.850292  78.92819       3.676202  85.07884 1.675089  88.47843 2.077456  -3.399590      2.668660 
1 1 1 12 29 10 o 42.42178 1.006710  18.17810       0.8295659 17.58454       1.331942  18.55427       1.060335  41.83185 1.592019  43.01172 1.232612  -1.179874      2.013419 
1 1 1 12 29 11 o 9.999960 2.414276  0.9678464      0.5757773 0.6308531      0.9950070 1.137500       0.7059866 9.518996 3.676211  10.48092 3.130558  -0.9619265     4.828553 
1 1 1 12 29 12 o 10.77057 2.792795  0.9466999      0.6802517 1.234004       1.464590  0.8676718      0.7681330 11.99708 4.505847  9.544050 3.300933  2.453029       5.585590 
1 1 1 12 29 13 o 14.31648 3.442782  2.270885       0.8900350 -1.034344      3.664195  2.478122       0.9175134 13.45990 6.132848  15.17305 3.130363  -1.713146      6.885564 
1 1 1 12 29 14 o 25.17784 3.956103  7.645632       1.929671  7.269784       2.932651  7.932606       2.562570  24.24868 6.058142  26.10700 5.089394  -1.858316      7.912207 
1 1 1 12 29 15 o 27.85676 9.626616  0.000000       0.000000  ?              ?         15.59885       6.531801  ?        ?         27.85676 9.626616  ?              ?        
1 1 1 12 29 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 12 30 0  o 39.85512 1.231437  16.10588       0.9269556 16.36611       1.147933  15.61821       1.571462  40.36726 1.425751  39.34298 2.008229  0.000000       0.000000 
1 1 1 12 30 1  f 52.56002 0.9629118 28.28217       0.9637308 25.50093       1.589139  29.90009       1.212053  50.45981 1.574658  54.66022 1.108716  -4.200409      1.925824 
1 1 1 12 30 2  o 60.24085 0.8276173 36.02155       0.9817487 34.69907       1.270651  37.98037       1.546423  58.88421 1.078941  61.59749 1.255264  -2.713284      1.655235 
1 1 1 12 30 3  o 144.4800 1.481101  207.6071       4.208987  200.2863       5.434868  218.5771       6.652995  141.3557 1.922408  147.6042 2.253660  -6.248459      2.962202 
1 1 1 12 30 4  o 113.8232 1.153316  129.8883       2.622324  128.0480       3.787403  131.5829       3.634382  113.0423 1.675216  114.6042 1.585623  -1.561958      2.306632 
1 1 1 12 30 5  o 54.97276 1.020262  30.27049       1.121709  30.10334       1.588204  30.43685       1.584476  54.82099 1.448536  55.12454 1.437178  -0.3035545     2.040524 
1 1 1 12 30 6  o 8.489841 2.370035  0.3893890      0.6051081 -0.1330282E-02 0.9453117 0.6606221      0.7876149 7.938483 3.382513  9.041199 3.320674  -1.102715      4.740070 
1 1 1 12 30 7  o 58.89216 1.074739  35.56891       1.177247  32.56619       2.043762  37.05993       1.440171  56.95805 1.794094  60.82627 1.183840  -3.868225      2.149477 
1 1 1 12 30 8  o 68.03137 1.072222  46.52419       1.456804  48.87249       2.046419  44.11142       2.074327  69.78274 1.466279  66.28001 1.564821  3.502724       2.144444 
1 1 1 12 30 9  f 61.84486 0.9431836 38.64968       1.145861  36.80450       1.773656  39.97152       1.501195  60.54815 1.464666  63.14156 1.188753  -2.593407      1.886367 
1 1 1 12 30 10 o 25.18161 1.312807  6.195342       0.6168218 6.924673       1.117574  5.875842       0.7396911 26.18481 2.134012  24.17841 1.529652  2.006409       2.625613 
1 1 1 12 30 11 o 15.46966 2.547220  2.620790       0.7156987 2.240825       1.397649  2.755836       0.8332330 14.48731 4.420486  16.45201 2.532315  -1.964692      5.094440 
1 1 1 12 30 12 o 12.01902 2.637962  1.597804       0.6886956 0.8754676      1.351775  1.851025       0.8003572 10.92363 4.271180  13.11441 3.097159  -2.190782      5.275924 
1 1 1 12 30 13 o 21.48328 3.686659  4.381193       0.9198941 6.398120       3.480869  4.229755       0.9538034 22.63753 6.990172  20.32904 2.345914  2.308496       7.373318 
1 1 1 12 30 14 o 16.01113 4.860027  2.327064       2.308466  2.728417       2.454907  -0.7391157     6.785320  15.55160 5.835024  16.47066 7.773798  -0.9190626     9.720054 
1 1 1 12 30 15 o 12.46306 6.053674  0.000000       0.000000  ?              ?         -2.219330      4.766037  ?        ?         12.46306 6.053674  ?              ?        
1 1 1 12 31 0  f 18.18526 2.797273  4.165813       0.7590691 4.664137       0.9044428 2.978509       1.396068  21.25453 2.168325  15.11599 5.157258  0.000000       0.000000 
1 1 1 12 31 1  o 24.03875 1.372887  5.521422       0.6379450 6.869014       1.085416  4.810235       0.7885131 26.16982 2.073793  21.90767 1.799628  4.262156       2.745775 
1 1 1 12 31 2  o 20.66768 1.357429  4.012136       0.5427200 3.192360       0.6731587 5.534611       0.9173708 17.84329 1.886307  23.49207 1.952512  -5.648773      2.714859 
1 1 1 12 31 3  o 51.31887 0.8020266 26.15880       0.8159835 24.91652       1.074516  27.85113       1.254146  49.89334 1.076813  52.74440 1.188890  -2.851051      1.604053 
1 1 1 12 31 4  o 57.24705 0.9611937 31.39612       1.041174  37.18921       1.854562  28.72988       1.258161  60.92446 1.522018  53.56964 1.174323  7.354820       1.922387 
1 1 1 12 31 5  o 38.05972 1.000675  14.59809       0.7471252 14.10173       1.166428  14.94341       0.9728976 37.49883 1.555286  38.62060 1.259558  -1.121765      2.001350 
1 1 1 12 31 6  o 70.61299 1.180124  49.88185       1.631806  50.73408       2.595752  49.32498       2.098266  71.08733 1.825748  70.13865 1.495799  0.9486847      2.360248 
1 1 1 12 31 7  o 37.26338 1.185214  13.57383       0.8685670 12.00893       1.111380  16.02951       1.392206  34.58436 1.606766  39.94241 1.742767  -5.358044      2.370429 
1 1 1 12 31 8  o 17.51057 2.435915  3.113405       0.7998208 2.756852       0.9992852 3.749011       1.334201  16.18750 3.200475  18.83364 3.673105  -2.646149      4.871831 
1 1 1 12 31 9  o 56.10031 0.9617274 31.84081       1.057172  30.24739       1.648114  32.95477       1.378014  54.87588 1.501675  57.32474 1.201937  -2.448856      1.923455 
1 1 1 12 31 10 o 42.82360 1.017312  17.81848       0.8287236 20.37931       1.450365  16.57711       1.009802  45.00602 1.611301  40.64118 1.242339  4.364838       2.034625 
1 1 1 12 31 11 o 36.24500 1.343868  13.32729       0.8457389 13.24838       1.678769  13.35413       0.9790581 36.06072 2.327698  36.42928 1.343779  -0.3685646     2.687735 
1 1 1 12 31 12 o 23.09292 2.306918  6.798820       0.7693388 3.847772       1.578900  7.717617       0.8810008 18.55463 4.329662  27.63122 1.594213  -9.076584      4.613836 
1 1 1 12 31 13 o 31.47380 3.772131  12.69237       2.117835  6.662867       3.252209  17.13186       2.790639  22.80526 6.695804  40.14233 3.475931  -17.33707      7.544261 
1 1 1 12 31 14 o 23.95465 4.100489  7.729247       1.737761  7.946765       1.952834  6.901702       3.809021  26.78611 3.645237  21.12320 7.346310  5.662918       8.200977 
1 1 1 12 31 15 o 12.28380 5.776208  0.000000       0.000000  ?              ?         -0.8850136     3.679533  ?        ?         12.28380 5.776208  ?              ?        
1 1 1 12 32 0  o 42.24544 1.352050  17.82171       1.014053  17.63047       1.187721  18.33600       1.947727  41.89983 1.420915  42.59105 2.300686  0.000000       0.000000 
1 1 1 12 32 1  o 87.86137 0.9924068 77.18774       1.730722  76.28068       2.303724  78.36308       2.622332  87.27781 1.319765  88.44492 1.482466  -1.167114      1.984814 
1 1 1 12 32 2  o 72.53090 0.9053773 52.86231       1.307839  55.14132       1.794288  50.27913       1.910283  74.21002 1.208925  70.85177 1.348084  3.358253       1.810755 
1 1 1 12 32 3  o 43.71511 0.9968698 19.35498       0.8188574 19.76397       1.005131  18.54784       1.412033  44.42585 1.131245  43.00438 1.641731  1.421474       1.993740 
1 1 1 12 32 4  o 57.84004 0.9051576 33.66647       1.037023  32.40591       1.563021  34.65770       1.386024  56.85977 1.374453  58.82030 1.178185  -1.960533      1.810315 
1 1 1 12 32 5  o 51.54206 1.060453  26.27698       1.008617  27.56662       1.840330  25.72329       1.205850  52.40841 1.755758  50.67570 1.189771  1.732708       2.120906 
1 1 1 12 32 6  o 85.24322 1.023481  72.99676       1.727605  72.24668       2.627850  73.56771       2.292704  84.83659 1.548772  85.64985 1.338417  -0.8132629     2.046962 
1 1 1 12 32 7  o 67.32570 1.095233  45.51061       1.458502  45.42666       1.924457  45.62391       2.235605  67.27431 1.430306  67.37710 1.659024  -0.1027908     2.190465 
1 1 1 12 32 8  o 41.39529 1.031580  17.25664       0.8471578 16.78459       1.272191  17.63272       1.135544  40.87347 1.556255  41.91710 1.354512  -1.043629      2.063161 
1 1 1 12 32 9  o 82.36813 1.031535  68.23174       1.677454  67.81615       2.583555  68.53462       2.205585  82.11868 1.573062  82.61758 1.334816  -0.4989090     2.063070 
1 1 1 12 32 10 o 38.11066 1.324449  14.69300       0.8568281 14.69143       1.761054  14.69348       0.9807375 37.99320 2.317592  38.22813 1.282743  -0.2349319     2.648898 
1 1 1 12 32 11 o 17.59543 2.560760  2.700814       0.6786514 4.416459       1.758149  2.400428       0.7356676 19.87266 4.523691  15.31819 2.401287  4.554470       5.121520 
1 1 1 12 32 12 f 21.75467 3.060158  5.250557       1.193572  5.331828       1.422740  5.057455       2.193074  22.61346 3.145780  20.89587 5.249984  1.717592       6.120316 
1 1 1 12 32 13 o 23.83162 2.989073  5.340438       1.251860  4.220231       1.428191  9.055281       2.600801  19.40703 3.815521  28.25622 4.602176  -8.849184      5.978145 
1 1 1 12 32 14 o 18.00676 4.617783  5.024746       2.172550  5.438654       2.733730  4.315186       3.579301  19.20677 6.232971  16.80675 6.815112  2.400017       9.235566 
1 1 1 12 32 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 12 33 0  o 36.87350 1.322177  14.13302       0.8973535 14.88685       1.098690  12.62256       1.555223  38.47975 1.431943  35.26725 2.223094  0.000000       0.000000 
1 1 1 12 33 1  o 65.74480 0.8187129 43.28778       1.076426  43.90330       1.534602  42.69161       1.510282  66.20468 1.158983  65.28491 1.156685  0.9197693      1.637426 
1 1 1 12 33 2  o 68.13754 0.9546492 46.53287       1.300793  45.61867       1.836710  47.45284       1.842502  67.46482 1.361235  68.81027 1.338827  -1.345451      1.909298 
1 1 1 12 33 3  o 29.90688 1.023713  8.866624       0.5949411 8.562330       0.7508176 9.380069       0.9752914 29.23291 1.284199  30.58085 1.594611  -1.347946      2.047426 
1 1 1 12 33 4  o 20.47541 1.966839  4.482987       0.6959301 3.854477       1.272864  4.750976       0.8311597 19.20485 3.438263  21.74596 1.911067  -2.541103      3.933679 
1 1 1 12 33 5  o 60.89577 0.9141113 37.38581       1.102430  35.67420       1.658095  38.74195       1.475905  59.62597 1.390413  62.16557 1.187076  -2.539600      1.828223 
1 1 1 12 33 6  o 72.59311 1.014242  52.83615       1.471501  54.36461       2.130442  51.44175       2.034879  73.59351 1.447439  71.59270 1.421150  2.000816       2.028484 
1 1 1 12 33 7  o 37.69014 1.054839  14.22010       0.7830088 14.52962       1.224450  14.00597       1.018469  38.02269 1.610158  37.35760 1.363135  0.6650925      2.109679 
1 1 1 12 33 8  o 72.28619 0.9969776 52.58307       1.415771  51.98587       2.214262  52.99604       1.841331  71.90698 1.539671  72.66540 1.266993  -0.7584152     1.993955 
1 1 1 12 33 9  o 93.15617 1.279684  87.66984       2.371822  76.45008       3.311536  99.48792       3.398687  86.98484 1.903513  99.32751 1.710849  -12.34267      2.559368 
1 1 1 12 33 10 o 14.12328 2.444545  2.358587       0.6380485 1.410203       1.335396  2.639141       0.7263178 12.15048 4.337372  16.09609 2.256194  -3.945608      4.889091 
1 1 1 12 33 11 o 7.084808 2.209362  -0.2092548     0.6170952 -1.056773      1.100019  0.1799481      0.7454414 6.773772 3.178923  7.395844 3.069133  -0.6220722     4.418725 
1 1 1 12 33 12 o 23.78313 2.902537  6.504270       1.237731  7.004722       1.520885  5.522745       2.129933  25.86037 2.940571  21.70589 5.005189  4.154476       5.805074 
1 1 1 12 33 13 o 16.37251 3.588784  2.558125       1.068025  1.979552       1.180299  5.172607       2.509029  13.08138 4.076719  19.66363 5.907439  -6.582253      7.177567 
1 1 1 12 33 14 o 18.08836 4.603387  4.053475       1.669973  4.053475       1.669973  ?              ?         18.08836 4.603387  ?        ?         ?              ?        
1 1 1 12 34 0  o 75.18040 1.241606  56.86577       1.849201  57.92028       2.474842  55.53286       2.782430  75.99106 1.630046  74.36974 1.873309  0.000000       0.000000 
1 1 1 12 34 1  o 114.4309 1.202571  131.1504       2.722174  129.6229       3.584370  133.2319       4.184367  113.6745 1.576594  115.1874 1.816331  -1.512886      2.405142 
1 1 1 12 34 2  o 106.6483 1.191007  114.1446       2.534485  113.6324       3.464651  114.7341       3.717276  106.4046 1.628055  106.8919 1.738802  -0.4872665     2.382015 
1 1 1 12 34 3  o 35.59178 0.9027034 12.68106       0.6261464 12.60895       0.7991337 12.79573       1.007716  35.47162 1.126441  35.71195 1.410895  -0.2403297     1.805407 
1 1 1 12 34 4  f 123.6910 1.250039  153.8628       3.086875  154.7614       4.507595  153.0692       4.236049  124.0099 1.817433  123.3720 1.716778  0.6378860      2.500078 
1 1 1 12 34 5  o 50.12334 0.9936569 25.19743       0.9957975 25.96087       1.428771  24.47628       1.388628  50.86126 1.404577  49.38542 1.405909  1.475845       1.987314 
1 1 1 12 34 6  o 45.64498 0.9743891 21.00406       0.8747131 20.38038       1.356243  21.44826       1.144580  45.04609 1.505394  46.24387 1.237548  -1.197777      1.948778 
1 1 1 12 34 7  o 65.07813 0.9615934 42.41861       1.230012  43.12735       1.933955  41.93718       1.593936  65.50911 1.476096  64.64716 1.232797  0.8619537      1.923187 
1 1 1 12 34 8  o 32.99342 1.120985  11.10396       0.7204573 10.25912       1.132260  11.67873       0.9339105 31.89721 1.774857  34.08964 1.369786  -2.192429      2.241971 
1 1 1 12 34 9  o 11.24264 2.413382  1.436472       0.6378811 0.7640690E-01  1.259873  1.905301       0.7396976 9.115262 3.895082  13.37002 2.850613  -4.254760      4.826765 
1 1 1 12 34 10 o 48.06282 1.211541  23.06918       1.086964  24.27561       1.941044  22.51803       1.311967  48.86453 1.986148  47.26110 1.387998  1.603432       2.423082 
1 1 1 12 34 11 o 45.80000 1.790347  21.67457       1.486156  21.79147       1.767670  21.39268       2.744848  46.29464 1.909152  45.30536 3.029276  0.9892845      3.580694 
1 1 1 12 34 12 o 19.00738 3.278919  3.519752       1.088666  2.777382       1.234963  6.108014       2.305940  15.59110 3.953211  22.42366 5.232338  -6.832559      6.557838 
1 1 1 12 34 13 o 22.37415 3.354159  5.597994       1.500929  5.597994       1.500929  ?              ?         22.37415 3.354159  ?        ?         ?              ?        
1 1 1 12 34 14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 12 35 0  o 18.03152 4.035975  4.185333       0.8584560 4.206615       0.8998315 3.969743       2.863934  20.07844 2.291957  15.98461 7.739723  0.000000       0.000000 
1 1 1 12 35 1  o 73.91211 0.9197121 54.30222       1.331462  52.42154       1.704200  57.24879       2.133147  72.30614 1.178462  75.51809 1.412342  -3.211952      1.839424 
1 1 1 12 35 2  o 95.42912 1.203652  92.32353       2.155207  93.82317       2.638868  89.31940       3.734940  96.69443 1.364540  94.16382 1.983214  2.530609       2.407303 
1 1 1 12 35 3  o 79.04918 0.9425257 62.37790       1.484596  59.31047       1.998194  66.15744       2.218045  76.89692 1.299268  81.20144 1.365767  -4.304520      1.885051 
1 1 1 12 35 4  o 39.06053 1.054503  15.31990       0.8237169 15.05046       1.157492  15.59635       1.172476  38.71221 1.494996  39.40885 1.487579  -0.6966400     2.109006 
1 1 1 12 35 5  o 84.10204 1.200939  71.83614       1.880202  69.18920       3.303605  73.10430       2.286674  82.85457 1.993617  85.34951 1.339594  -2.494942      2.401879 
1 1 1 12 35 6  o 92.49896 1.143042  85.84916       2.107225  83.55630       2.847425  88.62526       3.133157  91.15534 1.561853  93.84258 1.669369  -2.687233      2.286083 
1 1 1 12 35 7  o 18.80824 1.889176  3.825800       0.6561640 2.852895       1.006751  4.544303       0.8651702 16.41478 3.180094  21.20171 2.040331  -4.786938      3.778352 
1 1 1 12 35 8  o 33.40218 1.078835  11.19820       0.7070735 11.49718       1.120077  11.00012       0.9116925 33.74673 1.659534  33.05762 1.378945  0.6891136      2.157670 
1 1 1 12 35 9  o 36.35061 1.230913  12.57025       0.8135957 15.34526       1.570777  11.55282       0.9511220 38.84858 2.021666  33.85263 1.404797  4.995941       2.461827 
1 1 1 12 35 10 o 36.11457 1.942784  13.54865       1.305489  13.70701       1.587142  13.21738       2.295545  36.65722 2.164842  35.57193 3.226624  1.085285       3.885569 
1 1 1 12 35 11 o 30.86119 2.179251  10.58527       1.151203  11.19262       1.348893  8.956713       2.208807  33.04456 2.041022  28.67781 3.851073  4.366741       4.358501 
1 1 1 12 35 12 o 26.79618 2.444805  7.526577       1.310228  7.526577       1.310228  ?              ?         26.79618 2.444805  ?        ?         ?              ?        
1 1 1 12 35 13 o 29.29138 2.818653  9.237691       1.651244  9.237691       1.651244  ?              ?         29.29138 2.818653  ?        ?         ?              ?        
1 1 1 12 36 0  o 62.63847 1.171452  39.44102       1.433699  39.52206       1.847453  39.31831       2.273251  62.75013 1.473878  62.52682 1.821230  0.000000       0.000000 
1 1 1 12 36 1  o 30.63858 0.9386339 9.468378       0.5719699 10.08493       0.7862664 8.775393       0.8335808 31.71011 1.239773  29.56706 1.409645  2.143055       1.877268 
1 1 1 12 36 2  o 42.07765 1.121709  17.42632       0.8089060 17.09389       0.9252727 18.50420       1.666121  41.29477 1.120327  42.86053 1.943654  -1.565758      2.243418 
1 1 1 12 36 3  o 33.13505 0.9752863 10.87954       0.6345811 10.32399       0.8141076 11.73973       1.013018  32.08034 1.268857  34.18976 1.481464  -2.109421      1.950573 
1 1 1 12 36 4  o 53.19096 0.9815521 28.43548       1.043340  29.21103       1.460107  27.62633       1.491401  53.93818 1.353501  52.44374 1.421905  1.494434       1.963104 
1 1 1 12 36 5  o 71.43665 0.9689252 51.32783       1.372525  50.65068       2.073864  51.85558       1.830858  70.99595 1.460551  71.87733 1.273599  -0.8813858     1.937850 
1 1 1 12 36 6  o 38.64944 2.585214  14.54796       1.015521  16.65076       3.930210  14.39752       1.051219  39.45698 4.980373  37.84191 1.388961  1.615070       5.170429 
1 1 1 12 36 7  o 22.75968 1.456898  5.157054       0.6508346 5.762529       1.045752  4.774267       0.8314922 23.80691 2.196320  21.71246 1.914782  2.094450       2.913797 
1 1 1 12 36 8  o 34.32455 1.270501  11.71035       0.8074681 12.53284       1.469346  11.35449       0.9664886 35.09279 2.093516  33.55630 1.440100  1.536484       2.541003 
1 1 1 12 36 9  f 38.42559 1.794432  15.16469       1.259429  15.16162       1.503754  15.17191       2.304946  38.62917 1.946398  38.22201 3.015208  0.4071579      3.588864 
1 1 1 12 36 10 o 17.85446 3.045768  3.850242       1.047346  4.310076       1.242003  2.718368       1.948595  20.24243 3.067819  15.46648 5.262631  4.775955       6.091535 
1 1 1 12 36 11 o 11.31528 3.123102  1.169345       1.025277  1.569961       1.220270  0.2075772      1.890719  11.99434 4.159342  10.63623 4.659928  1.358110       6.246203 
1 1 1 12 36 12 o 9.321521 2.968635  -0.2027663E-01 1.092019  0.2913020      1.274520  -0.8805717     2.117808  9.040336 3.891958  9.602706 4.483731  -0.5623703     5.937270 
1 1 1 12 36 13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 12 37 0  o 17.04731 2.946191  3.804702       0.8392865 4.732275       1.077511  2.373814       1.338291  21.21251 2.604534  12.88211 5.285505  0.000000       0.000000 
1 1 1 12 37 1  o 36.27676 1.067214  13.21165       0.7660670 13.12334       1.010764  13.33085       1.174300  36.14748 1.398112  36.40604 1.612782  -0.2585602     2.134428 
1 1 1 12 37 2  o 50.27575 0.9048186 25.25091       0.9075147 23.65723       1.231530  27.14466       1.342474  48.54970 1.268319  52.00180 1.290796  -3.452099      1.809637 
1 1 1 12 37 3  o 84.13275 1.077067  71.24059       1.801322  71.92545       2.424324  70.39649       2.691479  84.61032 1.432641  83.65517 1.608674  0.9551468      2.154134 
1 1 1 12 37 4  o 66.13030 1.114202  44.17604       1.419354  43.34649       2.334940  44.66222       1.787527  65.57980 1.780228  66.68081 1.340361  -1.101013      2.228403 
1 1 1 12 37 5  o 8.386392 2.567214  -0.1729135     0.7400247 0.4140734      1.325984  -0.4384483     0.8918356 9.974687 4.112827  6.798097 3.073599  3.176589       5.134429 
1 1 1 12 37 6  o 21.11960 1.645551  4.509043       0.6879472 5.496532       1.019138  3.682416       0.9324412 23.24945 2.191746  18.98975 2.455117  4.259706       3.291102 
1 1 1 12 37 7  o 67.48820 1.126806  46.83142       1.428382  43.55185       2.441801  48.53745       1.761141  65.53382 1.863008  69.44258 1.268056  -3.908760      2.253612 
1 1 1 12 37 8  o 35.60867 1.197230  13.04430       0.8076359 12.14808       1.357345  13.53550       1.004876  34.57259 1.963037  36.64476 1.371104  -2.072166      2.394460 
1 1 1 12 37 9  o 29.87113 2.197583  9.144458       1.312886  9.144458       1.312886  ?              ?         29.87113 2.197583  ?        ?         ?              ?        
1 1 1 12 37 10 o 27.17818 2.284649  8.114713       1.092854  8.393975       1.290893  7.408190       2.053276  28.48170 2.266179  25.87466 3.967735  2.607037       4.569298 
1 1 1 12 37 11 o 25.18579 2.412772  6.584281       1.109387  5.950610       1.301344  8.269576       2.122258  23.55024 2.762911  26.82135 3.956286  -3.271112      4.825544 
1 1 1 12 37 12 o 9.830900 4.115073  0.6262736      1.358174  0.6262736      1.358174  ?              ?         9.830900 4.115073  ?        ?         ?              ?        
1 1 1 12 38 0  o 60.20186 1.204931  35.83536       1.388705  34.35368       1.717795  38.63041       2.359328  58.47812 1.470814  61.92560 1.908964  0.000000       0.000000 
1 1 1 12 38 1  o 53.56128 0.7972422 28.79159       0.8537111 29.39662       1.200220  28.17201       1.214567  54.13390 1.108566  52.98866 1.146064  1.145245       1.594484 
1 1 1 12 38 2  o 28.08327 1.072692  7.687602       0.5907161 6.738742       0.7503693 9.234015       0.9579365 25.88383 1.449494  30.28271 1.581656  -4.398886      2.145383 
1 1 1 12 38 3  o 36.45325 0.9069312 13.39312       0.6478286 13.53448       0.8387535 13.18411       1.019926  36.71214 1.142338  36.19437 1.408957  0.5177689      1.813862 
1 1 1 12 38 4  o 25.28896 1.325819  6.558301       0.6608405 5.447504       0.9536955 7.584255       0.9165499 23.17068 2.057980  27.40723 1.672095  -4.236557      2.651638 
1 1 1 12 38 5  o 25.30948 1.333957  6.389863       0.6667248 7.110437       1.047333  5.898879       0.8645290 26.47426 1.978022  24.14471 1.790307  2.329552       2.667915 
1 1 1 12 38 6  o 32.56252 1.464692  10.90551       0.9188505 10.34853       1.495468  11.24329       1.164611  31.80522 2.350978  33.31982 1.747625  -1.514593      2.929384 
1 1 1 12 38 7  o 22.62495 1.723863  5.095905       0.7361588 5.709865       1.302828  4.807940       0.8922501 23.51606 2.770082  21.73385 2.052674  1.782209       3.447727 
1 1 1 12 38 8  o 12.35370 2.732449  1.680908       0.8842873 2.597388       1.062502  -0.3847001     1.595116  15.36326 3.530007  9.344143 4.171828  6.019114       5.464897 
1 1 1 12 38 9  o 36.71001 1.756348  13.95728       1.205978  13.85429       1.466202  14.17269       2.120442  36.75152 1.994750  36.66849 2.891368  0.8303070E-01  3.512696 
1 1 1 12 38 10 o 25.99564 2.254289  7.133858       1.066896  6.874071       1.263344  7.779832       1.992140  25.59002 2.468431  26.40126 3.772813  -0.8112373     4.508577 
1 1 1 12 38 11 o 28.32235 2.640949  9.917221       1.247770  11.35820       1.522789  6.972819       2.176756  32.87652 2.315922  23.76818 4.747101  9.108343       5.281899 
1 1 1 12 39 0  o 9.995951 3.604273  1.331042       0.9930258 2.404961       1.464469  0.4169902      1.351076  12.68614 5.566719  7.305757 4.579822  0.000000       0.000000 
1 1 1 12 39 1  o 16.23804 1.576382  2.682281       0.5116216 2.684328       0.7112276 2.680087       0.7365194 16.24946 2.188465  16.22662 2.269479  0.2283859E-01  3.152763 
1 1 1 12 39 2  o 65.35027 0.8772656 43.10555       1.136665  44.33604       1.523739  41.56172       1.706759  66.43153 1.146849  64.26902 1.327824  2.162506       1.754531 
1 1 1 12 39 3  o 78.86058 1.005827  62.67404       1.581517  62.45981       2.327383  62.85784       2.155680  78.71166 1.478423  79.00949 1.364190  -0.2978287     2.011653 
1 1 1 12 39 4  o 19.49781 1.849756  3.907722       0.7208599 3.740415       1.017261  4.076478       1.021653  19.06807 2.667446  19.92754 2.563420  -0.8594761     3.699512 
1 1 1 12 39 5  o 42.48544 1.201936  18.49744       0.9466150 17.65879       1.670622  18.89403       1.148838  41.66610 2.004773  43.30478 1.326456  -1.638680      2.403872 
1 1 1 12 39 6  o 45.02245 1.209564  20.92068       1.020081  19.34012       1.749585  21.73469       1.255574  43.60495 2.006177  46.43996 1.351825  -2.835011      2.419128 
1 1 1 12 39 7  o 23.76912 2.370472  6.330666       1.029907  7.300469       1.330358  4.880078       1.627042  26.59036 2.501579  20.94789 4.027238  5.642477       4.740944 
1 1 1 12 39 8  o 13.34879 2.846286  1.996930       0.8259683 1.713161       1.141161  2.309165       1.197032  12.46186 4.025401  14.23572 4.025111  -1.773857      5.692572 
1 1 1 12 39 9  o 22.61203 2.643877  5.942524       1.040690  6.259395       1.250555  5.228827       1.876804  24.38060 2.564652  20.84347 4.624164  3.537128       5.287753 
1 1 1 12 39 10 o 45.67124 2.762639  0.000000       0.000000  ?              ?         22.36817       2.523463  ?        ?         45.67124 2.762639  ?              ?        
1 1 1 12 39 11 o 10.81613 3.401056  -0.7972551E-01 1.657418  -4.969356      3.263813  1.619356       1.923952  9.292880 4.612398  12.33938 4.999451  -3.046502      6.802112 
1 1 1 12 40 0  o 26.74557 1.732664  7.795495       0.8300419 8.506778       1.020690  6.406610       1.426284  28.91215 1.779080  24.57899 2.973781  0.000000       0.000000 
1 1 1 12 40 1  o 25.82272 1.082307  6.731263       0.5588244 6.942391       0.7953991 6.525466       0.7852918 26.22477 1.516504  25.42066 1.544594  0.8041058      2.164614 
1 1 1 12 40 2  o 56.82731 0.8611950 32.48032       0.9679587 32.39776       1.276868  32.59186       1.484212  56.76838 1.124629  56.88625 1.304544  -0.1178703     1.722390 
1 1 1 12 40 3  o 49.32229 0.9608420 24.41891       0.9416991 25.37085       1.425816  23.68237       1.254163  50.15319 1.421461  48.49139 1.293181  1.661800       1.921684 
1 1 1 12 40 4  o 21.97920 2.013572  4.969069       0.8786820 5.221947       1.337895  4.777256       1.165213  22.43294 2.981988  21.52546 2.706592  0.9074745      4.027145 
1 1 1 12 40 5  o 55.74887 1.302202  31.12083       1.382521  32.98142       2.375349  30.16764       1.700166  56.87111 2.088362  54.62663 1.556170  2.244476       2.604404 
1 1 1 12 40 6  o 59.76612 1.453900  36.69180       1.714079  37.37989       2.259360  35.75871       2.631012  60.55087 1.865671  58.98138 2.230376  1.569489       2.907800 
1 1 1 12 40 7  o 31.62002 1.757918  10.09384       1.075862  9.241908       1.338920  11.64618       1.807366  29.91101 2.238173  33.32903 2.711400  -3.418022      3.515837 
1 1 1 12 40 8  o 27.10715 2.195226  8.159904       1.070467  8.555773       1.287244  7.272350       1.927448  28.67349 2.244658  25.54081 3.773272  3.132687       4.390452 
1 1 1 12 40 9  o 54.00173 2.418931  0.000000       0.000000  ?              ?         30.86135       2.612530  ?        ?         54.00173 2.418931  ?              ?        
1 1 1 12 40 10 o 29.60935 3.564918  0.000000       0.000000  ?              ?         9.977534       2.111098  ?        ?         29.60935 3.564918  ?              ?        
1 1 1 12 41 0  f 26.36570 1.792458  7.457920       0.8284683 7.773823       0.9890743 6.715140       1.516637  27.61242 1.806814  25.11898 3.096295  0.000000       0.000000 
1 1 1 12 41 1  o 25.62845 1.293112  6.808270       0.6404750 6.012700       1.011638  7.340474       0.8274182 24.29813 2.081721  26.95877 1.534600  -2.660641      2.586225 
1 1 1 12 41 2  o 49.36963 0.9483250 24.54237       0.9358062 23.98753       1.296386  25.14605       1.352240  48.79108 1.328508  49.94818 1.353643  -1.157097      1.896650 
1 1 1 12 41 3  o 84.42435 1.188450  72.22202       1.938299  72.13696       3.179699  72.27230       2.445124  84.24288 1.887221  84.60580 1.445010  -0.3629227     2.376901 
1 1 1 12 41 4  o 43.40141 1.184503  18.81476       0.9764115 20.08802       1.689962  18.17673       1.196291  44.39294 1.903414  42.40987 1.410393  1.983067       2.369006 
1 1 1 12 41 5  o 32.74345 1.588419  11.06018       1.031088  11.11931       1.373622  10.98387       1.560556  32.91081 2.086886  32.57610 2.395246  0.3347130      3.176838 
1 1 1 12 41 6  o 39.35085 2.589200  18.91287       1.760254  10.68702       2.812980  24.20697       2.256694  30.43966 4.620583  48.26204 2.337960  -17.82237      5.178401 
1 1 1 12 41 7  o 35.07859 1.723959  12.75140       1.144276  12.44370       1.401564  13.36649       1.981612  34.70516 2.019244  35.45203 2.794780  -0.7468719     3.447918 
1 1 1 12 41 8  o 29.75754 3.253061  0.000000       0.000000  ?              ?         9.780467       1.936062  ?        ?         29.75754 3.253061  ?              ?        
1 1 1 12 41 9  o 29.40993 2.072902  9.301430       1.170431  8.916149       1.454254  10.00994       1.972076  28.88754 2.517096  29.93233 3.294225  -1.044792      4.145804 
1 1 1 12 42 0  o 7.006666 3.974353  0.7035368      0.8496624 0.7035368      0.8496624 0.7035368      0.8496624 7.006666 3.974353  7.006666 3.974353  0.000000       0.000000 
1 1 1 12 42 1  o 28.22331 1.182067  8.131640       0.6628101 8.542583       0.9022318 7.649837       0.9769281 29.03155 1.553881  27.41507 1.781736  1.616486       2.364134 
1 1 1 12 42 2  o 14.54271 2.106740  2.262967       0.6032152 1.825639       0.8354109 2.739343       0.8719094 12.87529 3.243540  16.21012 2.689397  -3.334830      4.213480 
1 1 1 12 42 3  o 11.19648 3.080519  1.029132       1.049605  1.725739       1.198845  -1.257893      2.172224  12.55285 4.127844  9.840106 4.573762  2.712743       6.161039 
1 1 1 12 42 4  o 23.34840 2.057152  5.641756       0.9477404 4.560000       1.249261  7.108521       1.454684  20.72111 3.014465  25.97569 2.800088  -5.254581      4.114304 
1 1 1 12 42 5  o 35.68629 1.536960  13.13658       1.084088  12.67221       1.418125  13.78953       1.681588  35.01973 2.024751  36.35286 2.312869  -1.333122      3.073920 
1 1 1 12 42 6  o 10.69214 2.676008  0.7808528      0.9122385 2.351318       1.202114  -1.351487      1.400747  14.04651 4.053836  7.337778 3.494351  6.708734       5.352016 
1 1 1 12 42 7  f 16.82956 3.695896  3.288181       1.210176  3.288181       1.210176  ?              ?         16.82956 3.695896  ?        ?         ?              ?        
1 1 1 12 42 8  o 42.75661 2.593766  0.000000       0.000000  ?              ?         19.61357       2.218013  ?        ?         42.75661 2.593766  ?              ?        
1 1 1 12 43 0  o 34.81622 3.705980  15.69172       1.187271  16.16836       1.252690  11.48256       3.722605  39.94189 1.573443  29.69054 7.243026  0.000000       0.000000 
1 1 1 12 43 1  o 13.18955 2.991281  1.958241       0.8644313 2.021552       1.488912  1.926050       1.061689  13.36434 4.598267  13.01477 3.827138  0.3495655      5.982562 
1 1 1 12 43 2  o 39.52962 1.359740  16.24312       1.058224  14.97776       1.605613  17.21489       1.407072  38.04037 2.110407  41.01886 1.715153  -2.978497      2.719479 
1 1 1 12 43 3  o 23.39783 2.098735  5.866693       0.9816731 5.818064       1.405229  5.913046       1.371960  23.27633 3.018579  23.51932 2.916666  -0.2429867     4.197470 
1 1 1 12 43 4  o 11.04015 2.835808  1.046759       0.8958277 -0.5813498E-01 1.264955  2.158446       1.268838  8.561774 3.778530  13.51852 4.229650  -4.956748      5.671616 
1 1 1 12 43 5  o 37.61710 1.469581  14.49634       1.090556  13.02442       1.407818  16.70487       1.724475  35.34739 1.991403  39.88682 2.161710  -4.539429      2.939162 
1 1 1 12 43 6  f 28.70601 1.794374  8.806537       1.015036  9.106544       1.343196  8.407123       1.549834  29.44166 2.281115  27.97037 2.770494  1.471291       3.588749 
1 1 1 12 43 7  o 19.04554 3.279896  5.210037       1.456208  1.753603       2.399088  7.226363       1.832367  12.97522 5.451993  25.11587 3.647827  -12.14065      6.559792 
1 1 1 12 44 0  o 44.57418 3.898616  21.73573       3.424900  21.73573       3.424900  21.73573       3.424900  44.57418 3.898616  44.57418 3.898616  0.000000       0.000000 
1 1 1 12 44 1  o 36.92373 2.726172  16.83675       1.352412  13.55458       3.368537  17.46747       1.476648  32.71431 5.148415  41.13315 1.794961  -8.418835      5.452344 
1 1 1 12 44 2  o 30.44865 4.853774  11.65243       2.955817  11.65243       2.955817  ?              ?         30.44865 4.853774  ?        ?         ?              ?        
1 1 1 12 44 3  o 32.89867 3.055487  14.72375       1.490922  8.816728       2.844594  16.96105       1.750646  25.55487 5.710766  40.24248 2.175122  -14.68761      6.110974 
1 1 1 12 44 4  o 20.53435 3.250732  5.883384       1.183405  3.662890       2.479467  6.538425       1.346691  16.35534 5.903005  24.71335 2.724622  -8.358002      6.501464 
1 1 1 12 44 5  o 9.568590 3.067585  -0.4156809E-01 1.178277  -1.462302      2.454500  0.3838759      1.343161  9.783558 4.643172  9.353621 4.010146  0.4299364      6.135171 
1 1 1 12 45 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 12 45 1  o 24.58710 5.215998  7.856718       2.487116  7.856718       2.487116  ?              ?         24.58710 5.215998  ?        ?         ?              ?        
1 1 1 12 45 2  o 23.66442 2.957878  6.756732       1.217403  6.461483       2.252835  6.878511       1.446849  22.18024 5.169270  25.14861 2.876598  -2.968372      5.915756 
1 1 1 12 45 3  o 8.178512 3.556785  0.000000       0.000000  ?              ?         0.1148039      1.085087  ?        ?         8.178512 3.556785  ?              ?        
1 1 1 13 0  1  o 202.0287 3.692917  406.3374       14.81748  382.8334       19.74358  436.6484       22.42101  195.3920 5.059818  208.6653 5.380408  0.000000       0.000000 
1 1 1 13 0  2  o 496.5457 6.349049  2472.388       62.97951  2515.446       90.65475  2432.221       87.55885  500.7116 9.059214  492.3797 8.897884  0.000000       0.000000 
1 1 1 13 0  3  o 380.8525 5.949513  1464.815       43.13602  1423.701       72.50597  1487.339       53.66664  376.4834 9.643393  385.2215 6.970782  0.000000       0.000000 
1 1 1 13 0  4  o 270.7679 3.477123  733.7789       18.80533  749.7777       27.15312  719.0316       26.06946  273.6007 4.965834  267.9351 4.868473  0.000000       0.000000 
1 1 1 13 0  5  o 217.0730 2.806978  471.7856       12.17507  465.9297       17.02193  477.9195       17.42130  215.6945 3.948797  218.4515 3.990427  0.000000       0.000000 
1 1 1 13 0  6  o 244.3007 3.889970  599.9676       17.98114  593.5838       30.75695  603.2823       22.16318  243.2035 6.332807  245.3979 4.519184  0.000000       0.000000 
1 1 1 13 0  7  o 147.9180 2.377645  221.2921       6.792875  211.1329       10.98889  227.5749       8.641747  145.0969 3.792480  150.7390 2.868778  0.000000       0.000000 
1 1 1 13 0  8  o 160.2381 2.581557  257.3009       7.865796  257.8972       13.35973  256.9846       9.731266  160.3156 4.172963  160.1605 3.040417  0.000000       0.000000 
1 1 1 13 0  9  o 122.0210 1.737885  149.1608       4.237040  151.6080       6.010377  146.7432       5.973947  123.0183 2.445034  121.0238 2.470382  0.000000       0.000000 
1 1 1 13 0  10 o 38.58315 4.350432  19.80669       1.602099  20.86960       1.707508  11.98645       4.631532  45.55653 1.880993  31.60977 8.495111  0.000000       0.000000 
1 1 1 13 0  11 o 75.23482 1.533273  56.48095       2.264375  55.13863       2.929705  58.47255       3.568610  74.14912 1.978668  76.32052 2.342771  0.000000       0.000000 
1 1 1 13 0  12 o 114.8007 2.320500  133.9443       4.979689  128.1633       8.632094  136.8278       6.096371  112.8127 3.835568  116.7886 2.612911  0.000000       0.000000 
1 1 1 13 0  13 o 38.71507 5.206009  17.90344       1.728829  18.12377       1.800400  15.29639       6.193149  42.38377 2.135441  35.04637 10.19068  0.000000       0.000000 
1 1 1 13 0  14 o 9.666131 4.417290  0.1607847      1.540132  -0.1172476     1.727893  1.235569       3.397267  7.403434 4.853770  11.92883 7.381783  0.000000       0.000000 
1 1 1 13 0  15 o 17.21303 5.299638  4.069256       1.663769  3.960290       1.854442  4.518893       3.767044  17.33563 5.957913  17.09043 8.766294  0.000000       0.000000 
1 1 1 13 0  16 f 44.69481 5.844473  23.80407       4.403544  18.77201       6.742070  27.54780       5.815306  38.67124 10.11016  50.71838 5.866521  0.000000       0.000000 
1 1 1 13 0  17 o 32.75782 4.829744  13.85460       1.963228  14.63568       2.177994  10.46973       4.533988  37.74379 2.919688  27.77185 9.207667  0.000000       0.000000 
1 1 1 13 0  18 o 21.36073 5.869759  5.934782       2.057050  5.295876       2.314074  8.341142       4.490956  19.86323 6.574366  22.85824 9.725945  0.000000       0.000000 
1 1 1 13 0  19 o 19.44632 9.685484  6.799085       4.530844  6.799085       4.530844  6.799085       4.530844  19.44632 9.685484  19.44632 9.685484  0.000000       0.000000 
1 1 1 13 0  20 o 18.80461 5.066278  5.949128       2.176805  8.243752       2.887594  2.928606       3.312998  24.88089 6.726767  12.72833 7.577553  0.000000       0.000000 
1 1 1 13 1  0  o 312.9427 4.692297  953.1617       24.35315  931.3228       27.45153  1033.855       52.76792  304.9851 4.502668  320.9003 8.233869  0.000000       0.000000 
1 1 1 13 1  1  o 236.3830 2.147867  559.0668       10.15431  560.0071       14.39313  558.1350       14.32780  236.5807 3.041909  236.1852 3.033171  0.3954315      4.295734 
1 1 1 13 1  2  o 243.4951 2.548968  593.3235       12.41298  591.2606       17.48914  595.4176       17.62080  243.0690 3.597568  243.9212 3.611987  -0.8522491     5.097935 
1 1 1 13 1  3  o 260.3843 2.557992  677.7296       13.16598  683.3175       20.26222  673.6463       17.32086  261.2987 3.877214  259.4699 3.337740  1.828796       5.115984 
1 1 1 13 1  4  o 376.3413 4.139279  1431.816       29.84185  1465.883       37.43357  1372.415       49.42980  382.6376 4.891518  370.0450 6.678890  12.59256       8.278558 
1 1 1 13 1  5  o 353.8731 3.208138  1253.849       22.70547  1252.873       32.10448  1254.827       32.11629  353.7351 4.537927  354.0111 4.536057  -0.2760315     6.416275 
1 1 1 13 1  6  o 76.19469 1.003987  58.00484       1.528933  56.49311       2.115205  59.65891       2.212554  75.15623 1.407205  77.23315 1.432386  -2.076912      2.007973 
1 1 1 13 1  7  o 154.7518 2.080904  224.5676       6.082469  286.2548       10.98790  197.3134       7.303558  169.0893 3.249142  140.4144 2.600716  28.67494       4.161808 
1 1 1 13 1  8  o 27.12722 1.764771  7.242375       0.9131464 6.970977       1.122706  7.772813       1.569566  26.39281 2.126916  27.86163 2.816717  -1.468819      3.529542 
1 1 1 13 1  9  o 124.7194 1.515712  155.3325       3.574391  156.8207       6.170627  154.5810       4.384983  125.1487 2.465319  124.2902 1.764009  0.8584137      3.031423 
1 1 1 13 1  10 o 163.6475 1.559661  268.1242       5.104310  270.3661       7.273030  265.9482       7.165343  164.3208 2.213058  162.9742 2.198306  1.346664       3.119323 
1 1 1 13 1  11 o 86.40821 1.210696  74.58262       2.089755  78.14864       3.048092  71.41981       2.870607  88.35216 1.724968  84.46426 1.699303  3.887894       2.421393 
1 1 1 13 1  12 o 95.87627 1.161213  92.03707       2.226545  91.33569       3.129905  92.75565       3.168064  95.50678 1.638577  96.24576 1.645820  -0.7389755     2.322425 
1 1 1 13 1  13 o 83.13705 1.183121  69.21755       1.965981  68.88391       2.729152  69.57746       2.834471  82.93106 1.645434  83.34306 1.700485  -0.4119949     2.366242 
1 1 1 13 1  14 o 34.57458 1.664625  11.99403       1.150572  11.87130       1.600314  12.12535       1.655393  34.39304 2.326508  34.75613 2.381441  -0.3630905     3.329249 
1 1 1 13 1  15 o 45.83111 1.505830  21.12584       1.380033  20.73609       1.955857  21.51228       1.947493  45.40717 2.153687  46.25506 2.105168  -0.8478928     3.011661 
1 1 1 13 1  16 o 34.42629 3.524294  12.46903       1.762473  12.42010       1.938471  12.70241       4.233231  34.98821 2.770178  33.86437 6.481413  1.123840       7.048589 
1 1 1 13 1  17 o 31.76146 2.249699  10.29580       1.424262  11.53012       2.065863  9.177645       1.966248  33.59507 3.074652  29.92785 3.284981  3.667217       4.499399 
1 1 1 13 1  18 o 34.66730 2.184034  12.47016       1.509642  11.57564       2.158715  13.32635       2.111965  33.39165 3.232418  35.94296 2.937940  -2.551311      4.368068 
1 1 1 13 1  19 o 58.11922 2.351895  34.66156       2.733806  34.66156       2.733806  ?              ?         58.11922 2.351895  ?        ?         ?              ?        
1 1 1 13 1  20 o 23.93002 3.563446  6.675061       1.681771  9.877789       2.672852  4.576151       2.163774  29.02121 4.604998  18.83882 5.439355  10.18239       7.126892 
1 1 1 13 2  0  o 478.0434 7.100641  2279.229       58.25066  2264.308       66.90740  2325.962       118.4046  475.3459 7.041218  480.7409 12.33279  0.000000       0.000000 
1 1 1 13 2  1  o 202.6785 1.849713  410.5295       7.492122  421.1409       10.85721  400.8831       10.35178  205.1754 2.645836  200.1817 2.585595  4.993668       3.699426 
1 1 1 13 2  2  o 228.0301 2.244569  519.6827       10.11247  516.5129       13.28603  524.0479       15.59141  227.2143 2.923678  228.8458 3.406532  -1.631531      4.489137 
1 1 1 13 2  3  o 258.3478 2.344652  667.7977       12.11431  664.8091       17.04927  670.8451       17.21639  257.7644 3.307142  258.9312 3.324512  -1.166748      4.689304 
1 1 1 13 2  4  o 242.8769 2.558540  589.4261       12.41504  572.6893       17.08708  608.1420       18.06908  239.2322 3.571233  246.5217 3.664806  -7.289520      5.117080 
1 1 1 13 2  5  o 229.2325 2.694634  522.7876       12.01994  512.5972       15.25125  539.4952       19.52840  226.3247 3.369330  232.1403 4.206165  -5.815598      5.389268 
1 1 1 13 2  6  o 218.1074 2.002224  475.9977       8.733981  476.3409       12.36606  475.6561       12.33743  218.1857 2.833837  218.0291 2.829308  0.1566772      4.004449 
1 1 1 13 2  7  o 176.2366 1.642068  310.6859       5.786487  315.2108       8.293299  306.3933       8.077619  177.4860 2.336325  174.9872 2.308059  2.498718       3.284137 
1 1 1 13 2  8  o 97.17015 1.298431  94.46027       2.375972  94.43438       2.906102  94.51247       4.126278  97.15925 1.495535  97.18105 2.122985  -0.2180481E-01 2.596862 
1 1 1 13 2  9  o 79.06300 1.041312  62.67105       1.641007  60.71743       2.400032  64.38625       2.248811  77.90173 1.540423  80.22428 1.401578  -2.322556      2.082624 
1 1 1 13 2  10 o 88.97641 1.160129  79.76614       2.047163  74.16205       3.032906  84.45621       2.774565  86.08117 1.761655  91.87165 1.510022  -5.790482      2.320258 
1 1 1 13 2  11 o 51.94608 2.011315  27.92802       1.902657  24.93044       3.405504  29.28831       2.294101  49.81976 3.417825  54.07239 2.121324  -4.252636      4.022629 
1 1 1 13 2  12 o 91.71617 1.162444  84.19799       2.131775  82.77232       2.974683  85.70322       3.056553  90.91894 1.635898  92.51340 1.651952  -1.594467      2.324889 
1 1 1 13 2  13 o 96.01479 1.205842  92.34509       2.315553  92.11267       3.266294  92.57992       3.283144  95.89355 1.703083  96.13603 1.707551  -0.2424774     2.411685 
1 1 1 13 2  14 o 51.72683 1.333765  26.84727       1.378232  26.11937       1.980152  27.53125       1.919492  51.04254 1.939707  52.41113 1.831188  -1.368587      2.667530 
1 1 1 13 2  15 o 36.26846 1.800887  13.25964       1.306234  13.07861       1.844774  13.44166       1.849825  36.01860 2.560863  36.51832 2.532736  -0.4997215     3.601773 
1 1 1 13 2  16 o 23.00223 2.582541  5.424208       1.188024  5.382869       1.683897  5.465178       1.676366  22.91148 3.674789  23.09299 3.629601  -0.1815071     5.165082 
1 1 1 13 2  17 o 19.00692 3.166475  3.990891       1.200770  4.969232       1.650529  2.890908       1.750134  21.59510 3.970064  16.41873 4.934050  5.176363       6.332950 
1 1 1 13 2  18 o 24.29894 3.069925  6.438356       1.449803  7.184350       2.028140  5.658797       2.073266  26.08768 3.887161  22.51020 4.752657  3.577477       6.139851 
1 1 1 13 2  19 o 12.79424 3.677159  1.046711       1.504693  0.2824382      2.155447  1.773202       2.101494  11.69958 5.049321  13.88891 5.346995  -2.189331      7.354318 
1 1 1 13 2  20 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 13 3  0  o 165.9348 2.517504  270.1215       7.021181  265.4326       7.967824  286.4116       14.85150  162.8517 2.447581  169.0180 4.400074  0.000000       0.000000 
1 1 1 13 3  1  o 139.3174 1.582823  196.0356       4.228786  187.3599       6.983333  201.0590       5.313852  136.8538 2.551384  141.7809 1.873966  -4.927109      3.165646 
1 1 1 13 3  2  o 233.5485 2.293749  544.7480       10.57779  539.4601       13.86321  552.1164       16.36453  232.2050 2.985122  234.8920 3.483416  -2.686966      4.587498 
1 1 1 13 3  3  o 383.4117 3.462029  1471.629       26.54410  1486.625       37.91535  1457.215       37.17368  385.3246 4.919924  381.4989 4.872056  3.825714       6.924058 
1 1 1 13 3  4  o 353.1180 3.450777  1246.811       24.07286  1258.759       37.13810  1238.154       31.61362  354.5426 5.237467  351.6935 4.494485  2.849091       6.901555 
1 1 1 13 3  5  o 276.2858 2.507555  763.4598       13.84886  748.8124       19.21502  779.2933       19.97772  273.5322 3.512387  279.0394 3.579731  -5.507202      5.015111 
1 1 1 13 3  6  o 155.7810 1.573055  242.7735       4.855439  242.7331       7.387310  242.8041       6.442502  155.7656 2.371291  155.7964 2.067604  -0.3076172E-01 3.146110 
1 1 1 13 3  7  o 81.20346 1.048498  65.50677       1.664451  63.89931       2.126770  68.04752       2.673812  79.92874 1.330416  82.47819 1.620920  -2.549446      2.096996 
1 1 1 13 3  8  f 123.1646 1.327548  151.2133       3.235105  148.0124       4.253152  155.6078       4.983391  121.6287 1.748416  124.7006 1.998143  -3.071815      2.655096 
1 1 1 13 3  9  o 201.4785 2.161419  405.7208       8.689218  392.4078       11.81757  421.3892       12.82041  197.8992 2.985755  205.0578 3.126050  -7.158508      4.322837 
1 1 1 13 3  10 o 63.81049 1.085636  40.69712       1.358009  40.98302       2.148434  40.50688       1.752512  63.99281 1.678653  63.62817 1.377151  0.3646393      2.171272 
1 1 1 13 3  11 o 87.91954 1.235267  76.67643       2.093925  80.03492       3.490932  74.78907       2.616962  89.39657 1.952498  86.44251 1.513701  2.954056       2.470534 
1 1 1 13 3  12 o 78.43074 1.206023  61.74379       1.870507  62.57076       2.476040  60.64442       2.854803  79.05287 1.566066  77.80860 1.834504  1.244270       2.412046 
1 1 1 13 3  13 o 31.20994 2.429947  10.04885       1.265419  10.25502       1.445188  9.371345       2.619797  31.97481 2.259886  30.44508 4.302498  1.529730       4.859894 
1 1 1 13 3  14 o 34.23486 1.822745  11.76857       1.247478  11.94963       1.796084  11.59982       1.733956  34.48754 2.603961  33.98218 2.551273  0.5053635      3.645491 
1 1 1 13 3  15 o 62.18296 2.042337  39.26567       2.127456  38.69415       4.440433  39.43595       2.423747  61.71265 3.597668  62.65327 1.934255  -0.9406166     4.084673 
1 1 1 13 3  16 o 58.93156 1.554088  35.31000       1.792784  36.45846       2.331314  33.64799       2.804527  60.17165 1.937220  57.69146 2.430625  2.480194       3.108176 
1 1 1 13 3  17 o 11.70037 3.382301  0.5979283      1.266026  0.1528315      1.790671  1.042787       1.790192  10.95421 4.661088  12.44652 4.902458  -1.492311      6.764601 
1 1 1 13 3  18 o 11.25187 3.397916  0.2564442      1.353817  0.2510206      1.951128  0.2614799      1.880025  11.33268 4.845085  11.17106 4.765342  0.1616125      6.795832 
1 1 1 13 3  19 o 31.94999 2.403214  10.79456       1.533973  10.43690       2.193327  11.13701       2.146172  31.38259 3.494496  32.51738 3.300039  -1.134796      4.806429 
1 1 1 13 3  20 o 21.80962 3.475287  5.694405       1.482820  4.233788       1.942054  7.736304       2.296202  18.28903 5.112683  25.33021 4.708604  -7.041180      6.950574 
1 1 1 13 4  0  o 48.90841 1.589311  24.13777       1.543340  25.56969       2.153733  22.62638       2.212686  50.42690 2.143866  47.38992 2.346801  0.000000       0.000000 
1 1 1 13 4  1  o 149.1392 1.766591  223.7823       5.213341  232.3240       6.964379  212.8951       7.862627  152.3992 2.284914  145.8792 2.694911  6.520035       3.533182 
1 1 1 13 4  2  o 187.9713 1.857901  353.9301       6.926264  357.1562       9.240529  349.7935       10.46351  188.9549 2.445169  186.9876 2.797915  1.967224       3.715801 
1 1 1 13 4  3  o 157.7423 1.686792  248.1382       5.307459  258.8802       7.854977  239.1141       7.199541  160.8730 2.441360  154.6116 2.328266  6.261307       3.373583 
1 1 1 13 4  4  o 312.9704 2.831123  980.3113       17.72107  978.4697       25.01658  982.1661       25.10643  312.6756 4.000404  313.2652 4.007217  -0.5895691     5.662245 
1 1 1 13 4  5  o 415.4161 4.559692  1758.229       36.75582  1608.284       58.20384  1857.692       47.40395  400.2849 7.270301  430.5473 5.505080  -30.26242      9.119385 
1 1 1 13 4  6  o 189.6626 1.752346  359.8684       6.646731  361.9071       9.458670  357.8795       9.342206  190.1929 2.486599  189.1323 2.469755  1.060638       3.504692 
1 1 1 13 4  7  o 133.5097 1.296920  178.1349       3.460461  182.9484       5.012531  173.7518       4.783183  135.2306 1.853328  131.7889 1.814714  3.441650       2.593841 
1 1 1 13 4  8  o 102.7019 1.297425  105.2523       2.660398  97.21414       3.665061  114.2046       3.867866  98.56765 1.859160  106.8362 1.810186  -8.268517      2.594851 
1 1 1 13 4  9  o 54.66507 1.301505  30.33373       1.304404  28.82529       2.349125  31.00615       1.568418  53.65966 2.188911  55.67047 1.408662  -2.010807      2.603010 
1 1 1 13 4  10 o 186.6149 1.751183  348.6245       6.532562  341.5680       9.063446  356.2535       9.423975  184.6541 2.454169  188.5758 2.498723  -3.921753      3.502365 
1 1 1 13 4  11 o 136.7839 1.387383  187.3622       3.795113  188.6676       5.409215  186.0966       5.325953  137.2522 1.970538  136.3156 1.953537  0.9365997      2.774766 
1 1 1 13 4  12 o 50.40344 1.195565  25.44597       1.204662  25.30796       1.727379  25.57664       1.680873  50.26918 1.718129  50.53771 1.662989  -0.2685318     2.391129 
1 1 1 13 4  13 o 55.68382 1.230063  31.07861       1.366404  30.84025       2.001086  31.28685       1.870311  55.47991 1.803432  55.88774 1.673275  -0.4078293     2.460126 
1 1 1 13 4  14 o 126.1422 1.511589  159.2578       3.759789  161.9129       5.849044  157.3882       4.908144  127.0028 2.302722  125.2815 1.958846  1.721275       3.023178 
1 1 1 13 4  15 o 52.06849 1.438561  27.22487       1.496887  27.83035       2.168970  26.67422       2.068443  52.61731 2.061080  51.51967 2.007430  1.097637       2.877121 
1 1 1 13 4  16 o 26.11653 2.489113  6.944447       1.296098  6.611839       1.751197  7.347337       1.927358  25.44070 3.441724  26.79235 3.596843  -1.351654      4.978227 
1 1 1 13 4  17 o 13.03360 3.343276  1.422430       1.160955  2.214764       1.659051  0.6621473      1.625150  14.71510 4.855920  11.35209 4.596740  3.363007       6.686553 
1 1 1 13 4  18 o 32.35131 2.100144  9.702568       1.285981  7.304011       1.548922  15.02393       2.307096  26.60047 2.911456  38.10215 3.027515  -11.50168      4.200288 
1 1 1 13 4  19 o 21.91927 4.069562  5.752468       1.749690  5.668032       2.161629  5.912901       2.979641  22.09447 5.006736  21.74407 6.417004  0.3503990      8.139124 
1 1 1 13 4  20 o 17.64976 3.866216  4.360704       1.546134  4.927176       1.792900  2.717216       3.053866  20.13053 4.558427  15.16899 6.245899  4.961541       7.732432 
1 1 1 13 5  0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 13 5  1  o 20.43549 1.298729  4.652679       0.4567513 5.306482       0.5489796 3.182197       0.8233092 23.03489 1.191626  17.83607 2.307989  5.198820       2.597457 
1 1 1 13 5  2  o 330.2619 3.226997  1088.789       21.01069  1073.680       27.39931  1110.354       32.73475  327.5181 4.182869  333.0057 4.915044  -5.487610      6.453995 
1 1 1 13 5  3  o 446.8110 5.204387  2006.102       45.71530  2025.392       59.57486  1978.476       71.29449  449.5446 6.626135  444.0774 8.027259  5.467163       10.40877 
1 1 1 13 5  4  o 382.6232 4.462055  1468.923       33.51845  1476.610       43.50057  1457.689       52.58579  383.9361 5.665080  381.3104 6.895406  2.625732       8.924110 
1 1 1 13 5  5  f 196.1777 1.952747  384.4054       7.572842  389.4543       11.66540  380.7278       9.955848  197.2809 2.956547  195.0745 2.551806  2.206360       3.905494 
1 1 1 13 5  6  f 244.2303 2.577394  597.1301       12.58944  598.2648       17.84913  596.0067       17.75952  244.4608 3.650715  243.9998 3.639247  0.4609528      5.154788 
1 1 1 13 5  7  o 217.3678 2.167101  471.2049       9.278837  483.4052       14.51754  462.7789       12.06478  219.7170 3.303691  215.0187 2.805518  4.698334       4.334202 
1 1 1 13 5  8  o 212.5718 2.113724  451.5106       8.873699  445.9420       11.62876  459.2735       13.72996  211.0316 2.755218  214.1120 3.206258  -3.080322      4.227448 
1 1 1 13 5  9  o 47.92281 1.030640  22.82352       0.9781532 24.04070       1.507748  21.93892       1.285352  49.01730 1.537975  46.82833 1.372408  2.188961       2.061279 
1 1 1 13 5  10 o 46.80157 1.059705  21.91374       0.9913910 22.06740       1.427671  21.77064       1.377739  46.95953 1.520108  46.64361 1.476878  0.3159142      2.119410 
1 1 1 13 5  11 o 83.34850 1.090750  69.47336       1.817086  66.10131       2.531754  73.05569       2.609504  81.26375 1.557739  85.43324 1.527218  -4.169495      2.181500 
1 1 1 13 5  12 o 130.2655 1.348782  169.9813       3.513623  171.7204       5.013691  168.3029       4.925508  130.9192 1.914803  129.6118 1.900100  1.307434       2.697564 
1 1 1 13 5  13 o 49.02406 1.271878  24.08095       1.246878  24.01205       1.776864  24.14779       1.750145  48.95412 1.814826  49.09399 1.782443  -0.1398697     2.543756 
1 1 1 13 5  14 o 66.97415 1.315860  44.93200       1.760168  45.72639       2.566309  44.22634       2.418745  67.52888 1.900157  66.41942 1.820812  1.109459       2.631720 
1 1 1 13 5  15 o 73.59305 1.408731  54.42011       2.073441  54.21199       2.933600  54.62786       2.930977  73.45162 1.996961  73.73448 1.987521  -0.2828598     2.817462 
1 1 1 13 5  16 o 33.23098 2.005939  11.25557       1.322746  12.87185       1.872523  9.645752       1.868774  35.65753 2.625704  30.80443 3.033288  4.853104       4.011877 
1 1 1 13 5  17 o 60.62824 1.955456  37.35115       2.165469  37.27501       2.582857  37.53130       3.972942  60.73850 2.126211  60.51798 3.282448  0.2205200      3.910913 
1 1 1 13 5  18 o 26.97025 2.592977  7.535531       1.386384  6.373071       1.843087  9.050417       2.104005  24.58140 3.748947  29.35909 3.583225  -4.777693      5.185953 
1 1 1 13 5  19 o 29.36723 2.760476  9.229985       1.598121  7.321301       2.163238  11.52333       2.371222  25.89567 4.176833  32.83878 3.610399  -6.943115      5.520952 
1 1 1 13 5  20 o 15.94439 3.740902  3.357421       1.414342  3.827696       1.882379  2.747746       2.143286  17.16742 5.108606  14.72137 5.466218  2.446048       7.481804 
1 1 1 13 6  0  o 304.7363 4.490561  939.1929       24.04977  948.5822       28.07723  913.3255       46.60349  307.8020 4.563169  301.6707 7.735505  0.000000       0.000000 
1 1 1 13 6  1  o 228.0593 2.536164  520.1226       10.89897  519.4352       13.33560  521.5055       18.91410  227.8588 2.926286  228.2597 4.143110  -0.4009247     5.072328 
1 1 1 13 6  2  o 151.7379 2.295448  230.3065       6.966128  230.3065       6.966128  ?              ?         151.7379 2.295448  ?        ?         ?              ?        
1 1 1 13 6  3  o 143.1952 1.389431  204.2910       3.819992  202.2768       4.763487  207.9202       6.394194  142.2140 1.674760  144.1765 2.217489  -1.962494      2.778863 
1 1 1 13 6  4  o 464.9745 4.535045  2167.908       41.76916  2172.620       55.40370  2161.704       63.57724  465.6371 5.949236  464.3119 6.846394  1.325195       9.070089 
1 1 1 13 6  5  o 155.9475 1.906889  244.4711       5.824527  249.1728       7.550663  237.5623       9.152892  157.8171 2.392220  154.0779 2.970216  3.739182       3.813777 
1 1 1 13 6  6  o 212.6066 2.101624  453.0067       8.865733  447.2576       13.36254  457.5275       11.84946  211.3887 3.160656  213.8244 2.770840  -2.435623      4.203249 
1 1 1 13 6  7  o 222.8874 2.203777  498.5973       9.766911  485.6744       14.51461  509.2906       13.20331  220.2253 3.295401  225.5495 2.926922  -5.324219      4.407554 
1 1 1 13 6  8  o 224.5426 2.506904  506.7879       10.70210  510.0650       13.24497  500.6242       18.16483  225.6712 2.934572  223.4140 4.065286  2.257248       5.013807 
1 1 1 13 6  9  o 184.4804 1.855163  341.3496       6.795299  337.2531       10.21190  344.6049       9.103358  183.4659 2.783051  185.4949 2.453802  -2.029053      3.710326 
1 1 1 13 6  10 o 151.9579 1.728333  231.3387       5.252628  230.3481       7.409191  232.3395       7.447634  151.6311 2.443164  152.2848 2.445298  -0.6537476     3.456665 
1 1 1 13 6  11 o 92.38162 1.303296  85.45374       2.407340  85.22665       3.362889  85.69242       3.447682  92.25714 1.822563  92.50611 1.863489  -0.2489700     2.606593 
1 1 1 13 6  12 o 75.31457 1.129680  56.66292       1.698109  58.77621       2.499194  54.85058       2.314414  76.61390 1.631032  74.01524 1.563471  2.598663       2.259360 
1 1 1 13 6  13 o 22.64396 2.369571  5.069702       1.063565  6.004391       1.633414  4.381748       1.401334  24.42405 3.343863  20.86386 3.358281  3.560186       4.739143 
1 1 1 13 6  14 o 193.8670 2.055819  376.5407       7.804084  387.2114       12.44546  369.6260       10.01848  195.9954 3.174935  191.7386 2.612536  4.256790       4.111637 
1 1 1 13 6  15 o 10.52869 3.242372  -0.3477462     1.262649  -0.7041882     1.635457  0.1782158      1.986653  9.380784 4.205252  11.67660 4.936370  -2.295820      6.484744 
1 1 1 13 6  16 o 25.51370 2.465226  6.651937       1.256546  6.643015       1.736453  6.661745       1.820580  25.50859 3.403664  25.51882 3.567131  -0.1023102E-01 4.930452 
1 1 1 13 6  17 o 15.01113 3.539417  2.300434       1.246399  2.364625       1.749434  2.234263       1.776219  15.14725 4.986439  14.87501 5.024471  0.2722330      7.078834 
1 1 1 13 6  18 o 46.04149 2.030998  21.91072       1.867983  20.69563       2.639565  23.12980       2.643892  44.72101 2.951147  47.36198 2.791155  -2.640968      4.061996 
1 1 1 13 6  19 o 20.77919 3.719618  5.022347       1.523380  4.457874       1.955753  5.893170       2.429168  19.45622 4.999712  22.10216 5.508640  -2.645941      7.439236 
1 1 1 13 6  20 o 13.75406 3.928893  2.252685       1.672242  1.946743       2.595584  2.469790       2.186500  13.47621 5.667078  14.03191 5.443256  -0.5557041     7.857787 
1 1 1 13 7  0  o 108.0534 2.073938  116.6882       4.463583  121.8256       6.596488  112.3492       6.062221  110.2397 2.996783  105.8672 2.867781  0.000000       0.000000 
1 1 1 13 7  1  o 132.6539 1.605830  175.4130       4.162625  173.2328       5.329102  178.8250       6.666697  131.6039 2.024674  133.7039 2.493082  -2.100006      3.211660 
1 1 1 13 7  2  o 184.2984 2.129688  339.7370       7.849964  339.7370       7.849964  ?              ?         184.2984 2.129688  ?        ?         ?              ?        
1 1 1 13 7  3  o 128.4368 1.263744  165.3004       3.137520  166.2174       3.963824  163.7619       5.134058  128.9174 1.537350  127.9562 2.006178  0.9612808      2.527488 
1 1 1 13 7  4  o 22.93771 1.467639  5.262125       0.6732858 5.262125       0.6732858 ?              ?         22.93771 1.467639  ?        ?         ?              ?        
1 1 1 13 7  5  f 112.6559 1.264673  126.9467       2.849388  126.5849       4.040221  127.3047       4.019146  112.4961 1.795717  112.8157 1.781289  -0.3196106     2.529346 
1 1 1 13 7  6  o 198.1706 1.825957  392.9630       7.236643  395.2577       10.29740  390.7239       10.17207  198.7417 2.590648  197.5995 2.573911  1.142227       3.651914 
1 1 1 13 7  7  o 168.3094 2.442325  286.1788       6.739560  279.5274       14.48882  288.0154       7.613355  166.9690 4.338775  169.6499 2.243844  -2.680908      4.884650 
1 1 1 13 7  8  o 150.7895 1.853318  223.7179       5.428050  212.0796       6.821754  243.8033       8.961694  145.5557 2.343348  156.0232 2.871911  -10.46750      3.706636 
1 1 1 13 7  9  o 248.0589 2.620900  617.4424       13.00240  619.9859       18.46902  614.9431       18.30838  248.5634 3.715154  247.5544 3.697850  1.008972       5.241800 
1 1 1 13 7  10 o 81.02995 1.035283  65.68412       1.674358  66.00049       2.450090  65.40689       2.293462  81.21126 1.508467  80.84863 1.418368  0.3626251      2.070565 
1 1 1 13 7  11 o 100.8109 1.254213  102.0556       2.494879  99.87975       3.834873  103.6524       3.285152  99.86550 1.920019  101.7562 1.614226  -1.890739      2.508426 
1 1 1 13 7  12 o 73.23427 1.119626  53.64019       1.638094  54.89976       2.383447  52.51263       2.255106  74.04663 1.609423  72.42191 1.556922  1.624725       2.239252 
1 1 1 13 7  13 o 32.06735 1.719580  10.32519       1.100283  10.21704       1.607274  10.42057       1.509405  31.90521 2.518827  32.22948 2.341651  -0.3242741     3.439160 
1 1 1 13 7  14 o 10.78560 3.471817  -1.412500      1.438921  -1.826168      1.676432  -0.2549628     2.804321  8.289995 3.898397  13.28121 5.746004  -4.991217      6.943635 
1 1 1 13 7  15 o 12.40551 3.330637  0.8583356      1.243261  -0.5981976     1.836270  2.091153       1.689374  10.17109 4.512389  14.63992 4.900094  -4.468823      6.661274 
1 1 1 13 7  16 o 13.32970 3.402862  1.588840       1.173615  1.142568       1.780808  1.931491       1.560426  12.67373 4.913212  13.98567 4.709376  -1.311941      6.805724 
1 1 1 13 7  17 o 63.41099 1.471908  40.65651       1.865702  39.40031       2.650135  41.89089       2.627018  62.42612 2.122617  64.39586 2.039741  -1.969734      2.943815 
1 1 1 13 7  18 o 15.23255 3.890207  2.405119       1.515031  2.741213       1.913585  1.840577       2.480082  15.78681 5.215134  14.67829 5.773839  1.108522       7.780414 
1 1 1 13 7  19 o 11.85141 3.602546  0.4403054      1.556875  1.040973       2.034941  -0.4075859     2.417712  12.39552 5.100318  11.30730 5.089216  1.088218       7.205093 
1 1 1 13 7  20 o 12.13682 3.597015  1.351115       1.419528  1.227784       1.760993  1.579945       2.398716  11.52818 4.744221  12.74545 5.407998  -1.217264      7.194030 
1 1 1 13 8  0  o 71.76233 1.424453  51.75763       1.997156  52.28159       2.579442  50.97338       3.155716  72.23679 1.787837  71.28787 2.218086  0.000000       0.000000 
1 1 1 13 8  1  o 31.10675 1.199655  9.677001       0.7463474 9.677001       0.7463474 ?              ?         31.10675 1.199655  ?        ?         ?              ?        
1 1 1 13 8  2  o 346.0612 4.758145  1213.306       23.40630  1218.865       25.39449  1181.917       60.34332  349.0052 3.638125  343.1172 8.793397  5.888031       9.516291 
1 1 1 13 8  3  o 120.8497 1.536329  146.2871       3.629498  147.0510       4.670091  145.1219       5.767706  121.2521 1.925778  120.4473 2.394287  0.8047867      3.072658 
1 1 1 13 8  4  o 89.03962 2.188048  79.30869       3.896459  79.30869       3.896459  ?              ?         89.03962 2.188048  ?        ?         ?              ?        
1 1 1 13 8  5  o 449.1812 4.982404  2022.324       42.09558  2034.157       73.34697  2016.512       51.40448  449.8711 8.151999  448.4913 5.730823  1.379761       9.964808 
1 1 1 13 8  6  o 143.0691 1.490638  205.3488       4.231950  209.5341       5.674609  200.1042       6.352333  144.7210 1.960534  141.4173 2.245954  3.303741       2.981275 
1 1 1 13 8  7  o 84.26984 1.142906  71.18021       1.920687  64.94666       2.716336  77.41307       2.716187  80.57147 1.685669  87.96820 1.543846  -7.396729      2.285813 
1 1 1 13 8  8  o 212.1919 2.361897  456.0767       9.663938  470.5234       12.25453  432.3156       15.71615  216.7485 2.826901  207.6353 3.784555  9.113190       4.723794 
1 1 1 13 8  9  o 72.74419 1.131309  54.08176       1.575168  48.81193       2.568829  57.25713       1.994037  69.83623 1.839181  75.65214 1.317898  -5.815910      2.262618 
1 1 1 13 8  10 o 96.33705 1.331503  92.72544       2.465615  92.22968       3.082623  93.60583       4.107928  95.99564 1.605606  96.67846 2.124531  -0.6828156     2.663006 
1 1 1 13 8  11 o 55.83894 1.105139  31.27293       1.228508  30.52393       1.814856  31.90640       1.669037  55.21763 1.643366  56.46024 1.478064  -1.242611      2.210277 
1 1 1 13 8  12 o 85.24614 1.177758  72.78159       2.007578  73.77208       2.824010  71.76960       2.854524  85.83403 1.645041  84.65826 1.685910  1.175774       2.355515 
1 1 1 13 8  13 o 74.64205 1.402889  55.40778       2.030623  54.10874       2.560124  57.61137       3.334380  73.49182 1.741775  75.79228 2.199683  -2.300461      2.805777 
1 1 1 13 8  14 o 114.4663 1.336837  131.3844       3.059733  131.9195       4.378880  130.8740       4.277145  114.6908 1.908993  114.2417 1.871971  0.4490891      2.673673 
1 1 1 13 8  15 o 19.21169 3.295048  3.929563       1.260399  4.621001       1.807144  3.274636       1.758785  20.85680 4.462030  17.56658 4.849707  3.290216       6.590096 
1 1 1 13 8  16 f 34.02424 1.982932  11.83708       1.323890  14.71436       1.898308  9.112459       1.847262  38.13362 2.489021  29.91486 3.087533  8.218763       3.965865 
1 1 1 13 8  17 o 26.56143 3.993054  8.449993       1.637686  6.572398       3.861626  8.861742       1.808361  23.71918 7.370341  29.40369 3.075058  -5.684515      7.986107 
1 1 1 13 8  18 o 12.01507 3.586788  0.4943703      1.483092  0.4976448E-01  2.039409  0.9934132      2.160657  11.20937 4.875541  12.82077 5.262061  -1.611396      7.173576 
1 1 1 13 8  19 o 14.33214 3.726549  1.905498       1.521487  3.578687       2.159186  0.2552886      2.144307  17.20801 5.534947  11.45627 4.991296  5.751736       7.453098 
1 1 1 13 8  20 o 12.98129 5.580257  1.499840       2.612967  1.499840       2.612967  ?              ?         12.98129 5.580257  ?        ?         ?              ?        
1 1 1 13 9  0  o 126.4780 2.380880  159.1574       5.981290  149.4253       7.975803  171.6648       9.041769  122.0919 3.271511  130.8641 3.459996  0.000000       0.000000 
1 1 1 13 9  1  o 316.1948 2.952276  999.4305       18.04920  995.8123       22.75922  1005.563       29.62982  315.4602 3.607306  316.9294 4.674515  -1.469238      5.904552 
1 1 1 13 9  2  o 161.9442 1.727101  262.6082       4.845341  262.8741       5.596969  261.8128       9.680048  162.1210 1.726171  161.7674 2.991964  0.3535309      3.454202 
1 1 1 13 9  3  o 117.2185 1.519492  137.8041       3.468779  139.0554       4.437959  135.8394       5.561078  117.9082 1.881955  116.5287 2.386141  1.379547       3.038984 
1 1 1 13 9  4  o 320.7989 3.439086  1033.050       19.97241  1035.837       23.67940  1026.179       37.17832  321.6755 3.680634  319.9223 5.810524  1.753204       6.878172 
1 1 1 13 9  5  o 212.0659 2.497546  452.8557       10.52229  420.8029       15.45043  480.5818       14.36981  205.0106 3.768202  219.1213 3.278963  -14.11063      4.995092 
1 1 1 13 9  6  o 119.7156 1.192972  143.1370       2.853640  138.1900       3.932289  148.6406       4.147629  117.5343 1.672827  121.8968 1.701287  -4.362541      2.385943 
1 1 1 13 9  7  o 111.6061 1.143485  124.5377       2.551068  126.8845       3.679599  122.3657       3.539960  112.6173 1.633674  110.5948 1.600419  2.022514       2.286970 
1 1 1 13 9  8  o 133.0555 1.392340  177.1684       3.678761  177.0715       4.917171  177.2916       5.544189  133.0206 1.848274  133.0904 2.082865  -0.6982422E-01 2.784680 
1 1 1 13 9  9  o 151.1802 1.459674  228.5615       4.410739  222.0746       6.107450  235.6331       6.376713  148.9417 2.050283  153.4188 2.078205  -4.477127      2.919349 
1 1 1 13 9  10 o 96.51027 1.109120  93.21904       2.140551  91.17251       3.016257  95.29552       3.038256  95.44254 1.580143  97.57799 1.556835  -2.135445      2.218239 
1 1 1 13 9  11 o 10.03325 2.903150  0.3167027      0.8982087 0.6065445      1.478604  0.1471922      1.130758  11.06046 4.423312  9.006036 3.761307  2.054421       5.806300 
1 1 1 13 9  12 o 74.05424 1.155406  54.87934       1.710596  56.06348       2.461234  53.77288       2.379150  74.82588 1.644641  73.28261 1.623271  1.543274       2.310812 
1 1 1 13 9  13 o 58.78673 1.591023  35.07055       1.705618  33.67981       3.107973  35.66990       2.040306  57.90379 2.683739  59.66967 1.709668  -1.765873      3.182046 
1 1 1 13 9  14 o 43.20190 1.589639  18.71658       1.372531  17.88484       1.901642  19.62102       1.983018  42.20104 2.253075  44.20277 2.243092  -2.001736      3.179278 
1 1 1 13 9  15 o 11.79010 3.292509  0.8209212      1.149037  0.6241220      1.583081  1.040030       1.670401  11.28274 4.549944  12.29746 4.760302  -1.014721      6.585018 
1 1 1 13 9  16 o 74.15662 1.340840  55.13371       1.981610  58.12207       2.955439  52.69299       2.670946  75.96085 1.945370  72.35238 1.845790  3.608467       2.681680 
1 1 1 13 9  17 f 32.55579 2.135203  10.93716       1.375746  12.81305       1.957152  9.104918       1.934248  35.39826 2.764474  29.71333 3.254850  5.684933       4.270406 
1 1 1 13 9  18 o 22.37371 4.602814  5.568822       1.811563  5.289379       1.988726  6.930929       4.390697  21.63537 4.726405  23.11205 7.899663  -1.476685      9.205627 
1 1 1 13 9  19 o 41.62978 2.060193  18.03164       1.693264  16.94702       2.199417  19.60998       2.653182  40.23739 2.733051  43.02217 3.083506  -2.784775      4.120385 
1 1 1 13 9  20 o 14.19147 3.904988  2.282308       1.772669  -0.2683776     2.985043  3.671869       2.203236  11.83906 5.448048  16.54387 5.595934  -4.704819      7.809975 
1 1 1 13 10 0  o 12.75562 3.782297  2.059661       0.8878940 1.720295       1.043679  2.948767       1.689311  10.99774 4.689685  14.51350 5.935481  0.000000       0.000000 
1 1 1 13 10 1  o 126.5718 1.288067  159.4241       3.206354  155.9356       4.150114  164.5900       5.050172  124.8646 1.661845  128.2789 1.968435  -3.414238      2.576134 
1 1 1 13 10 2  o 136.7326 1.473947  188.4260       3.525473  189.9581       4.100238  184.0815       6.904642  137.8158 1.487579  135.6494 2.545033  2.166443       2.947895 
1 1 1 13 10 3  o 308.1553 3.233478  951.0627       19.92775  946.5226       28.05993  955.6829       28.30588  307.4143 4.563862  308.8964 4.581777  -1.482086      6.466956 
1 1 1 13 10 4  o 189.9946 2.887782  361.2083       10.97326  361.2083       10.97326  ?              ?         189.9946 2.887782  ?        ?         ?              ?        
1 1 1 13 10 5  o 201.0732 1.991149  405.2840       7.949161  399.0848       11.93704  410.2235       10.65543  199.6790 2.989059  202.4674 2.631394  -2.788406      3.982299 
1 1 1 13 10 6  o 183.1041 1.827514  336.2681       6.648601  329.1488       9.933270  342.0461       8.948700  181.3348 2.738931  184.8734 2.420224  -3.538605      3.655028 
1 1 1 13 10 7  o 85.25018 1.366958  70.51465       2.003613  68.50751       2.289949  77.06866       4.138018  82.75513 1.383569  87.74524 2.357973  -4.990105      2.733917 
1 1 1 13 10 8  o 44.18076 1.544657  13.99634       0.8473457 27.72882       2.978961  12.78746       0.8838552 52.60839 2.831260  35.75311 1.236054  16.85528       3.089314 
1 1 1 13 10 9  o 76.01601 1.083079  57.94710       1.638816  59.21583       2.226131  56.44600       2.421438  76.92906 1.446873  75.10297 1.612079  1.826096       2.166158 
1 1 1 13 10 10 o 107.0819 1.183396  114.7122       2.533153  109.7730       3.537200  119.9123       3.629417  104.7162 1.688946  109.4476 1.658061  -4.731445      2.366792 
1 1 1 13 10 11 o 52.97101 1.396783  28.23724       1.459027  28.91160       1.922636  27.32158       2.240368  53.72881 1.789203  52.21321 2.145404  1.515606       2.793565 
1 1 1 13 10 12 o 100.3103 1.478149  100.8307       2.964212  100.0883       4.125708  101.6229       4.261655  99.93156 2.064267  100.6890 2.116247  -0.7574234     2.956298 
1 1 1 13 10 13 o 53.76134 1.277655  28.93110       1.370391  29.39962       2.016915  28.52932       1.867724  54.16176 1.861937  53.36092 1.750086  0.8008423      2.555310 
1 1 1 13 10 14 o 78.32408 1.214927  61.49549       1.901906  62.29940       2.747224  60.75556       2.635646  78.81213 1.742894  77.83603 1.693076  0.9761047      2.429853 
1 1 1 13 10 15 o 68.70979 1.333435  47.30081       1.828099  45.03162       2.483476  49.98458       2.700825  66.92386 1.855449  70.49574 1.915595  -3.571877      2.666869 
1 1 1 13 10 16 o 56.04478 1.447012  31.66809       1.621911  31.76968       2.288307  31.56552       2.299191  56.13694 2.038147  55.95262 2.054587  0.1843185      2.894023 
1 1 1 13 10 17 o 43.27356 1.755393  19.09506       1.518247  19.42053       2.194038  18.79600       2.103099  43.61573 2.515191  42.93139 2.449373  0.6843452      3.510785 
1 1 1 13 10 18 o 19.42732 4.365980  4.842831       1.956457  5.739034       2.181428  1.157789       4.423428  22.42586 4.993592  16.42879 7.163182  5.997074       8.731960 
1 1 1 13 10 19 o 20.22911 3.762048  4.931950       1.533716  4.277260       2.020574  5.821910       2.355821  18.72386 5.208762  21.73436 5.429624  -3.010500      7.524096 
1 1 1 13 10 20 o 11.57384 3.789637  -1.163796      1.996607  -2.809647      2.498017  1.747523       3.322346  9.079209 4.401444  14.06846 6.170306  -4.989253      7.579273 
1 1 1 13 11 0  o 66.13844 1.345118  44.08296       1.694623  43.09160       2.844360  44.62849       2.109983  65.53118 2.175494  66.74569 1.582590  0.000000       0.000000 
1 1 1 13 11 1  o 182.7008 1.933163  333.5361       7.056983  343.2188       10.25640  324.8308       9.724960  185.2146 2.768788  180.1871 2.698573  5.027451       3.866326 
1 1 1 13 11 2  o 225.6884 3.350465  509.7790       15.12322  509.7790       15.12322  ?              ?         225.6884 3.350465  ?        ?         ?              ?        
1 1 1 13 11 3  o 258.3629 3.039634  668.9355       15.40606  670.9134       19.94941  666.0132       24.24965  258.8724 3.853136  257.8534 4.702216  1.018982       6.079267 
1 1 1 13 11 4  o 151.2391 2.350109  228.8384       7.108566  228.8384       7.108566  ?              ?         151.2391 2.350109  ?        ?         ?              ?        
1 1 1 13 11 5  f 265.9387 3.145356  705.4824       16.27846  694.4672       20.67665  723.4409       26.40091  263.2893 3.926603  268.5881 4.914758  -5.298737      6.290712 
1 1 1 13 11 6  o 101.0899 1.755495  102.2400       3.549258  102.2400       3.549258  ?              ?         101.0899 1.755495  ?        ?         ?              ?        
1 1 1 13 11 7  f 125.2485 1.431493  156.8355       3.583661  149.5762       4.987211  164.5854       5.152977  122.2542 2.039689  128.2429 2.009070  -5.988670      2.862987 
1 1 1 13 11 8  o 147.4538 1.413976  217.6310       4.169386  218.5354       5.949543  216.7582       5.844662  147.7538 2.013331  147.1538 1.985903  0.5999908      2.827952 
1 1 1 13 11 9  o 73.34143 0.9748589 53.84495       1.427387  53.41207       2.077417  54.23207       1.964568  73.06071 1.421706  73.62215 1.334223  -0.5614395     1.949718 
1 1 1 13 11 10 o 102.3164 1.250944  105.3188       2.516415  101.9726       3.904068  107.6971       3.291360  100.9071 1.934487  103.7257 1.586569  -2.818680      2.501887 
1 1 1 13 11 11 o 151.2292 1.486653  229.2130       4.495777  229.4220       6.417404  229.0116       6.300194  151.2939 2.120840  151.1645 2.083886  0.1294250      2.973305 
1 1 1 13 11 12 o 9.009192 2.843558  -0.5969370     1.034239  -0.6640044     1.604390  -0.5492515     1.352842  9.381128 4.186259  8.637254 3.849485  0.7438745      5.687117 
1 1 1 13 11 13 o 12.97454 3.161901  1.507493       1.027375  0.8016678      1.510625  2.114917       1.401374  11.51081 4.512223  14.43826 4.430612  -2.927451      6.323802 
1 1 1 13 11 14 o 58.60529 1.282373  34.48141       1.495787  34.44785       2.226992  34.50900       2.018996  58.56815 1.901197  58.64243 1.721446  -0.7428360E-01 2.564747 
1 1 1 13 11 15 o 13.53161 3.815016  1.231694       1.451026  1.690805       1.651895  -0.3192159     3.036102  13.56237 4.825793  13.50085 5.910085  0.6151867E-01  7.630031 
1 1 1 13 11 16 o 78.12786 1.627901  61.32159       2.380987  62.85249       4.202794  60.59803       2.889390  78.69286 2.670378  77.56286 1.862612  1.130005       3.255802 
1 1 1 13 11 17 o 13.69559 3.565093  1.552533       1.281631  0.8675966      1.641537  2.621914       2.051125  11.63165 4.656942  15.75954 5.399300  -4.127888      7.130186 
1 1 1 13 11 18 o 34.34347 2.517683  12.51584       1.707000  14.69555       2.412476  10.33040       2.415651  37.52222 3.214730  31.16472 3.875618  6.357500       5.035366 
1 1 1 13 11 19 o 23.96331 4.802061  0.000000       0.000000  ?              ?         6.830517       2.220274  ?        ?         23.96331 4.802061  ?              ?        
1 1 1 13 11 20 o 21.67047 3.870317  4.880207       2.227672  -0.8338776     2.834747  14.10695       3.602179  11.00010 5.151662  32.34083 5.777352  -21.34072      7.740634 
1 1 1 13 12 0  o 45.85023 1.621286  21.10006       1.469131  24.60694       2.148626  18.02101       2.013299  49.45712 2.181345  42.24335 2.399168  0.000000       0.000000 
1 1 1 13 12 1  o 187.1607 1.774974  349.3063       6.413600  346.0915       8.058820  354.8601       10.59231  186.0017 2.166330  188.3198 2.812320  -2.318161      3.549948 
1 1 1 13 12 2  o 35.90844 1.266763  13.06821       0.8977897 14.69488       1.230556  11.21695       1.312760  38.33011 1.605208  33.48677 1.960118  4.843334       2.533526 
1 1 1 13 12 3  f 303.3740 3.366124  923.0823       19.29498  925.3353       23.69695  918.6504       33.23684  304.0125 3.897365  302.7356 5.489418  1.276947       6.732248 
1 1 1 13 12 4  o 246.7492 2.607375  609.1888       12.85891  623.7884       18.59744  595.8156       17.79930  249.5756 3.725813  243.9228 3.648552  5.652802       5.214750 
1 1 1 13 12 5  o 150.6619 2.358744  0.000000       0.000000  ?              ?         227.1501       7.107456  ?        ?         150.6619 2.358744  ?              ?        
1 1 1 13 12 6  o 130.1574 1.709825  165.2728       4.209893  182.6741       7.409253  156.9765       5.115957  135.0695 2.742755  125.2453 2.042376  9.824249       3.419650 
1 1 1 13 12 7  o 97.48547 1.181185  92.59344       2.245153  106.0471       3.696088  84.72647       2.826348  102.9458 1.795162  92.02514 1.535639  10.92068       2.362370 
1 1 1 13 12 8  o 53.51278 1.665535  28.95190       1.631192  29.37330       1.954866  27.98589       2.959780  54.17526 1.804206  52.85030 2.800155  1.324963       3.331070 
1 1 1 13 12 9  o 52.78509 0.9290743 27.67970       0.9678247 29.06137       1.511499  26.71957       1.259994  53.89155 1.402353  51.67863 1.219067  2.212921       1.858149 
1 1 1 13 12 10 o 175.0314 1.659447  307.0020       5.808181  309.0341       8.299479  305.0515       8.131125  175.5963 2.363227  174.4666 2.330282  1.129745       3.318894 
1 1 1 13 12 11 o 70.11600 1.095675  49.13002       1.527123  50.04001       2.299263  48.41175       2.042773  70.69152 1.626265  69.54048 1.468765  1.151039       2.191349 
1 1 1 13 12 12 o 65.37804 1.552678  41.93174       1.725316  44.64638       3.600623  41.12267       1.965676  66.67384 2.700177  64.08224 1.533713  2.591591       3.105355 
1 1 1 13 12 13 o 39.19363 1.594576  15.42271       1.248543  15.31956       1.805718  15.51720       1.728240  39.06439 2.311208  39.32287 2.197500  -0.2584839     3.189152 
1 1 1 13 12 14 o 58.66546 1.333692  34.60633       1.562250  36.87157       2.208539  32.33773       2.210174  60.59763 1.822298  56.73329 1.947863  3.864342       2.667384 
1 1 1 13 12 15 o 57.24873 1.732820  32.97783       1.847232  32.68062       2.232541  33.62299       3.289261  56.95871 1.959789  57.53876 2.858301  -0.5800438     3.465639 
1 1 1 13 12 16 o 23.97874 2.555377  6.082517       1.175381  6.827432       1.602063  5.214126       1.729751  25.84981 3.098791  22.10766 4.064148  3.742147       5.110754 
1 1 1 13 12 17 o 25.36703 2.673067  6.830330       1.303398  5.421439       1.796681  8.395504       1.893710  22.30556 4.181855  28.42851 3.330652  -6.122957      5.346134 
1 1 1 13 12 18 o 19.38294 3.676119  4.254484       1.468925  3.284972       1.971539  5.464247       2.202312  16.97631 5.264522  21.78957 5.132273  -4.813261      7.352239 
1 1 1 13 12 19 o 27.54975 4.329083  0.000000       0.000000  ?              ?         8.725600       2.385303  ?        ?         27.54975 4.329083  ?              ?        
1 1 1 13 12 20 o 16.07944 4.401046  2.549326       2.197216  -0.4834791     2.791066  7.491997       3.563107  11.13905 5.180210  21.01983 7.116338  -9.880785      8.802093 
1 1 1 13 13 0  o 241.7526 3.817578  583.6879       17.28863  592.5078       30.36466  579.4570       21.03026  242.9929 6.257250  240.5123 4.375205  0.000000       0.000000 
1 1 1 13 13 1  o 126.5104 1.235528  160.5832       3.052923  162.4452       3.928417  157.7438       4.851069  127.4425 1.541251  125.5783 1.931492  1.864182       2.471056 
1 1 1 13 13 2  o 206.7614 2.442409  427.7932       9.905367  427.3318       12.80976  428.4795       15.62163  206.6417 3.099509  206.8810 3.775512  -0.2393646     4.884818 
1 1 1 13 13 3  o 272.5490 3.025001  749.0715       15.72339  760.8730       19.57496  727.6111       26.39677  275.6701 3.550432  269.4279 4.898669  6.242126       6.050002 
1 1 1 13 13 4  o 183.7510 1.975746  337.7573       7.257309  344.0639       10.46286  331.9095       10.07490  185.4014 2.821678  182.1006 2.766302  3.300797       3.951492 
1 1 1 13 13 5  o 124.8527 1.821168  156.0243       4.547374  154.4167       6.398695  157.6647       6.463715  124.2029 2.575903  125.5024 2.575136  -1.299446      3.642335 
1 1 1 13 13 6  o 135.6265 1.700606  183.7323       4.525869  182.0708       5.846401  186.2171       7.149560  134.8764 2.167319  136.3767 2.621254  -1.500351      3.401212 
1 1 1 13 13 7  o 99.26505 1.061528  98.50485       2.105959  100.6762       3.047773  96.52086       2.913326  100.3104 1.519171  98.21970 1.483066  2.090675       2.123056 
1 1 1 13 13 8  o 30.53883 1.612507  9.017551       0.9429168 8.303757       1.156122  10.43564       1.629552  28.80080 2.007100  32.27687 2.524333  -3.476065      3.225013 
1 1 1 13 13 9  f 93.49794 1.052007  87.49485       1.966215  87.20702       2.823479  87.76586       2.739710  93.34742 1.512350  93.64846 1.462763  -0.3010406     2.104014 
1 1 1 13 13 10 o 153.3948 1.628415  235.9710       4.945260  236.8687       6.551506  234.7822       7.539393  153.7587 2.130450  153.0309 2.463356  0.7278137      3.256830 
1 1 1 13 13 11 o 90.99033 1.185288  82.97507       2.150637  83.84754       2.939454  81.97005       3.154881  91.51059 1.606073  90.47008 1.743605  1.040512       2.370575 
1 1 1 13 13 12 o 54.25415 1.227839  29.49394       1.305923  29.45180       2.061344  29.52220       1.687854  54.21228 1.901178  54.29602 1.554308  -0.8373642E-01 2.455677 
1 1 1 13 13 13 o 30.80050 1.792066  9.518825       1.100187  9.729831       1.631894  9.343005       1.489621  31.10727 2.623010  30.49372 2.442504  0.6135502      3.584133 
1 1 1 13 13 14 o 23.56428 2.423877  5.630898       1.141753  5.622887       1.640355  5.638427       1.590180  23.54266 3.483793  23.58590 3.371041  -0.4323959E-01 4.847755 
1 1 1 13 13 15 o 63.02759 1.433175  39.59342       1.776389  42.28331       2.816622  37.81685       2.289036  64.75127 2.174956  61.30391 1.866957  3.447357       2.866350 
1 1 1 13 13 16 o 13.13706 3.485021  1.430448       1.244381  1.641412       1.744231  1.211770       1.775836  13.54482 4.944866  12.72929 4.912209  0.8155308      6.970043 
1 1 1 13 13 17 o 38.45253 1.960386  14.93307       1.491488  13.40586       1.943245  17.12255       2.326744  36.13448 2.688907  40.77059 2.853459  -4.636108      3.920771 
1 1 1 13 13 18 o 16.62978 3.841378  3.002373       1.512058  1.901990       2.042766  4.335916       2.248797  14.08527 5.314440  19.17430 5.548106  -5.089027      7.682757 
1 1 1 13 13 19 o 14.50330 6.179885  1.922375       3.155571  1.922375       3.155571  ?              ?         14.50330 6.179885  ?        ?         ?              ?        
1 1 1 13 13 20 o 11.33387 3.750510  -0.6655570     2.133849  -1.497697      3.018851  0.1653349      3.016586  10.71207 5.109978  11.95567 5.491212  -1.243597      7.501019 
1 1 1 13 14 0  o 97.83118 1.369915  95.80546       2.677619  97.94957       3.826143  93.74747       3.748500  98.90491 1.935907  96.75744 1.938796  0.000000       0.000000 
1 1 1 13 14 1  o 276.8605 2.585891  771.3640       13.98984  786.6638       18.05851  748.3997       22.12412  280.3480 3.220731  273.3730 4.046507  6.974976       5.171782 
1 1 1 13 14 2  o 210.9023 2.348633  449.0161       9.481038  458.5545       11.87208  432.2227       15.75282  214.0557 2.773129  207.7488 3.791313  6.306854       4.697265 
1 1 1 13 14 3  o 296.9948 3.295521  888.3387       18.60736  897.4982       23.05075  871.2061       31.52558  299.3222 3.850491  294.6673 5.349352  4.654968       6.591043 
1 1 1 13 14 4  o 134.5209 1.653531  181.2711       4.367846  182.0462       5.669344  180.1390       6.851286  134.8846 2.101554  134.1572 2.553455  0.7273560      3.307062 
1 1 1 13 14 5  o 105.0993 1.489515  109.1958       2.987371  114.9897       5.108819  106.1854       3.682588  107.1807 2.383273  103.0179 1.787354  4.162834       2.979031 
1 1 1 13 14 6  o 145.5241 1.797062  211.2500       5.121776  208.2358       6.582612  215.8746       8.153493  144.2310 2.281967  146.8171 2.776752  -2.586075      3.594124 
1 1 1 13 14 7  o 119.5476 1.321564  142.4514       3.097559  140.1255       3.987723  145.9896       4.918478  118.3322 1.684969  120.7629 2.036419  -2.430695      2.643128 
1 1 1 13 14 8  o 26.13882 1.287563  7.139679       0.5979234 6.172502       1.105173  7.539935       0.7109604 24.82573 2.225861  27.45191 1.294920  -2.626179      2.575126 
1 1 1 13 14 9  o 64.25079 1.511865  43.64040       1.548594  37.59146       3.343673  45.29221       1.747288  61.22395 2.730690  67.27763 1.298566  -6.053673      3.023730 
1 1 1 13 14 10 o 65.63033 1.057506  43.08232       1.367343  43.32787       2.128280  42.90974       1.784307  65.78360 1.617637  65.47706 1.362544  0.3065414      2.115012 
1 1 1 13 14 11 o 25.13776 2.957220  8.066347       1.106491  4.111959       2.279484  9.285325       1.265595  19.83663 5.537033  30.43888 2.078912  -10.60226      5.914440 
1 1 1 13 14 12 o 124.9538 1.718894  156.5706       3.996401  156.3292       4.833615  157.0921       7.104643  124.8858 1.935214  125.0218 2.841361  -0.1360168     3.437788 
1 1 1 13 14 13 o 81.77702 1.213284  67.22910       1.975796  64.58009       2.898495  69.52843       2.700404  80.25751 1.805747  83.29652 1.620958  -3.039017      2.426568 
1 1 1 13 14 14 o 30.27924 1.963133  9.254023       1.188819  9.242077       1.686037  9.265833       1.676491  30.25882 2.786026  30.29965 2.766519  -0.4083252E-01 3.926266 
1 1 1 13 14 15 o 35.94430 2.874161  11.89011       1.644618  15.83298       3.927744  11.05186       1.811021  38.87530 5.051721  33.01329 2.742867  5.862011       5.748322 
1 1 1 13 14 16 o 21.78004 3.062571  5.090770       1.302575  5.572453       1.776192  4.530287       1.915978  23.20432 3.827287  20.35576 4.782178  2.848564       6.125141 
1 1 1 13 14 17 o 25.19544 2.778682  6.922359       1.333366  7.506655       1.765430  6.146488       2.034367  26.82897 3.290156  23.56192 4.478745  3.267056       5.557363 
1 1 1 13 14 18 o 17.64017 3.837475  3.672158       1.469771  3.694355       1.892636  3.638436       2.332874  17.75747 5.074238  17.52288 5.758209  0.2345867      7.674950 
1 1 1 13 14 19 o 25.84209 4.118034  8.315307       2.159459  5.276917       2.766643  13.05238       3.454510  19.34314 6.269703  32.34105 5.340752  -12.99791      8.236068 
1 1 1 13 15 0  o 62.37009 1.524355  38.82482       1.890462  43.21582       2.789530  35.09522       2.570871  65.62706 2.130219  59.11311 2.181010  0.000000       0.000000 
1 1 1 13 15 1  o 338.4789 3.163021  1148.465       20.73878  1149.034       26.25094  1147.520       33.82719  338.6860 3.875410  338.2719 5.000000  0.4140625      6.326041 
1 1 1 13 15 2  f 252.8353 2.972860  639.5054       14.70276  635.3669       18.88650  645.8715       23.42436  251.8534 3.749503  253.8173 4.614414  -1.963898      5.945720 
1 1 1 13 15 3  o 74.17293 1.249528  55.05603       1.849505  54.77433       2.703710  55.30378       2.535569  73.99351 1.826991  74.35235 1.705104  -0.3588409     2.499055 
1 1 1 13 15 4  o 76.22050 1.179494  55.35939       1.734528  48.42937       2.138118  68.69917       2.966462  69.57777 1.536495  82.86323 1.789975  -13.28546      2.358989 
1 1 1 13 15 5  o 136.5473 1.701822  186.1431       4.563507  184.0279       5.901790  189.2884       7.196690  135.5984 2.176202  137.4963 2.617048  -1.897949      3.403645 
1 1 1 13 15 6  o 50.41387 1.869161  25.47507       1.882579  24.98112       2.710681  25.93531       2.616552  49.93928 2.713977  50.88846 2.570870  -0.9491806     3.738321 
1 1 1 13 15 7  f 149.5619 1.887728  222.8400       5.466196  229.0132       8.988688  219.2175       6.885716  151.1643 2.973153  147.9595 2.326893  3.204803       3.775456 
1 1 1 13 15 8  o 24.33012 1.937706  7.257927       0.6919000 4.064775       1.380620  8.328868       0.7995521 19.80940 3.619220  28.85084 1.385665  -9.041447      3.875412 
1 1 1 13 15 9  o 36.48402 1.136883  13.56417       0.8053265 12.22637       1.267547  14.46972       1.042857  34.94326 1.813722  38.02479 1.371286  -3.081532      2.273767 
1 1 1 13 15 10 o 40.36810 1.203007  16.66836       0.9391919 14.80649       1.486161  17.90636       1.211857  38.44248 1.932967  42.29371 1.432668  -3.851231      2.406013 
1 1 1 13 15 11 o 110.6679 1.288285  122.7572       2.848168  123.7612       3.943740  121.6627       4.117728  111.1466 1.774117  110.1892 1.868480  0.9573135      2.576569 
1 1 1 13 15 12 o 53.21415 1.566552  29.50356       1.435931  26.22799       2.804912  30.66690       1.671584  51.09079 2.745027  55.33751 1.510353  -4.246716      3.133104 
1 1 1 13 15 13 o 35.33812 1.722302  12.54154       1.205282  12.68991       1.842811  12.43062       1.593329  35.50681 2.595011  35.16943 2.265218  0.3373756      3.444603 
1 1 1 13 15 14 o 22.15843 2.733991  5.180125       1.165022  5.766073       1.574483  4.471129       1.731929  23.82533 3.304221  20.49154 4.356713  3.333794       5.467982 
1 1 1 13 15 15 o 48.89871 1.463366  24.15550       1.428277  22.92620       2.047886  25.31980       1.993008  47.66948 2.148006  50.12794 1.987921  -2.458462      2.926732 
1 1 1 13 15 16 o 19.23819 3.167566  4.070819       1.211634  5.142877       1.716244  3.005566       1.710788  21.87174 4.075304  16.60463 4.850339  5.267113       6.335132 
1 1 1 13 15 17 o 34.52024 2.136763  12.18488       1.462510  10.30588       1.946144  14.62284       2.216787  31.47925 3.091154  37.56123 2.950898  -6.081978      4.273527 
1 1 1 13 15 18 o 13.76517 4.258229  0.7901781      2.008192  0.8623592      3.964633  0.7652673      2.329082  15.01784 6.650592  12.51250 5.319744  2.505344       8.516458 
1 1 1 13 15 19 o 11.37045 5.200969  0.9600475E-03  2.675329  0.9600475E-03  2.675329  ?              ?         11.37045 5.200969  ?        ?         ?              ?        
1 1 1 13 16 0  o 59.53977 1.331360  36.74038       1.457193  38.84418       1.777730  32.43219       2.543969  62.27202 1.429063  56.80752 2.246743  0.000000       0.000000 
1 1 1 13 16 1  o 38.80523 0.9874849 14.14419       0.7028224 12.91605       0.8257272 17.37336       1.338930  35.93591 1.148889  41.67456 1.606412  -5.738655      1.974970 
1 1 1 13 16 2  o 106.9788 2.075065  0.000000       0.000000  ?              ?         114.5125       4.439760  ?        ?         106.9788 2.075065  ?              ?        
1 1 1 13 16 3  o 58.53888 1.502003  34.28055       1.758511  34.28055       1.758511  ?              ?         58.53888 1.502003  ?        ?         ?              ?        
1 1 1 13 16 4  o 64.85397 1.053359  42.09843       1.322229  42.16207       1.671892  41.99215       2.160506  64.92270 1.287602  64.78524 1.667436  0.1374588      2.106719 
1 1 1 13 16 5  o 114.1379 2.454435  130.4323       5.602880  130.4323       5.602880  ?              ?         114.1379 2.454435  ?        ?         ?              ?        
1 1 1 13 16 6  o 144.2591 1.622407  208.3840       4.680853  208.3396       6.639652  208.4278       6.599979  144.2433 2.301547  144.2750 2.287292  -0.3173828E-01 3.244815 
1 1 1 13 16 7  o 70.40077 1.590864  50.03037       2.209375  46.99277       3.357169  52.35108       2.934391  68.49107 2.450808  72.31047 2.029022  -3.819405      3.181728 
1 1 1 13 16 8  o 151.9662 1.677416  231.2952       5.094959  228.4735       7.062404  234.3575       7.357366  151.0046 2.338474  152.9279 2.405502  -1.923325      3.354832 
1 1 1 13 16 9  o 159.9839 1.528114  256.2274       4.885266  261.5119       7.084116  251.4355       6.745906  161.5509 2.192534  158.4170 2.129161  3.133881       3.056228 
1 1 1 13 16 10 o 115.3365 1.349506  133.1218       3.041814  133.9422       4.854537  132.5914       3.903027  115.6068 2.099589  115.0661 1.695993  0.5407104      2.699012 
1 1 1 13 16 11 o 46.25095 1.261835  21.43109       1.167179  21.49460       1.658691  21.36881       1.642707  46.31853 1.790527  46.18338 1.778461  0.1351547      2.523670 
1 1 1 13 16 12 o 76.08578 1.128321  57.95261       1.709709  58.44377       2.542419  57.54715       2.310038  76.37385 1.664457  75.79771 1.523818  0.5761337      2.256643 
1 1 1 13 16 13 o 37.11954 1.720916  13.88191       1.253197  13.85710       1.972965  13.89869       1.622555  37.06572 2.661442  37.17337 2.182415  -0.1076584     3.441833 
1 1 1 13 16 14 o 46.57879 1.503550  21.87142       1.400182  22.69116       1.995596  21.07656       1.965070  47.44240 2.103178  45.71518 2.149253  1.727222       3.007099 
1 1 1 13 16 15 o 32.82747 1.881673  10.92744       1.231413  12.12945       1.767029  9.792514       1.717009  34.60049 2.553474  31.05446 2.764513  3.546030       3.763345 
1 1 1 13 16 16 o 26.15388 2.430118  7.131497       1.265787  7.445151       1.739534  6.778529       1.845333  26.82121 3.242833  25.48655 3.620210  1.334660       4.860236 
1 1 1 13 16 17 o 14.89149 3.549205  2.397334       1.328669  3.268904       1.699059  1.025315       2.131755  16.98344 4.793338  12.79955 5.235583  4.183891       7.098409 
1 1 1 13 16 18 o 25.50827 4.111866  9.314675       2.158386  4.341274       3.797625  11.68776       2.623266  18.44824 7.170102  32.56830 4.027331  -14.12006      8.223731 
1 1 1 13 16 19 o 12.02263 5.497191  0.5954857E-02  2.985570  0.5954857E-02  2.985570  ?              ?         12.02263 5.497191  ?        ?         ?              ?        
1 1 1 13 17 0  f 76.36569 1.681876  58.18077       2.555766  64.18755       3.775440  53.09971       3.472352  79.99548 2.364338  72.73590 2.392641  0.000000       0.000000 
1 1 1 13 17 1  o 83.87260 0.9047236 70.53143       1.494206  71.34239       1.955250  69.39294       2.316682  84.45549 1.157562  83.28971 1.390737  1.165779       1.809447 
1 1 1 13 17 2  f 110.8669 1.330349  123.1898       2.826353  123.6964       3.528051  122.2823       4.722250  111.1952 1.586423  110.5386 2.136019  0.6566162      2.660698 
1 1 1 13 17 3  o 68.27880 1.052584  47.18127       1.397706  49.15770       1.800639  44.18519       2.216990  70.10220 1.284295  66.45540 1.668028  3.646805       2.105168 
1 1 1 13 17 4  o 107.0549 1.891861  115.3928       3.905670  117.1900       4.930884  112.3665       6.398402  108.2001 2.278596  105.9097 3.020688  2.290359       3.783722 
1 1 1 13 17 5  o 162.7996 2.140228  263.4346       6.928426  285.6553       10.50652  246.3361       9.216317  168.8137 3.111866  156.7855 2.939148  12.02821       4.280456 
1 1 1 13 17 6  f 34.85683 1.393539  12.02465       0.9659172 10.80092       1.286872  13.60372       1.461817  32.84879 1.958781  36.86487 1.982670  -4.016075      2.787078 
1 1 1 13 17 7  o 177.4245 2.158945  315.7549       7.504407  315.8489       9.685393  315.6136       11.87058  177.5106 2.728116  177.3384 3.346873  0.1722717      4.317890 
1 1 1 13 17 8  o 52.93630 1.149620  29.91814       1.133479  21.73663       1.813046  35.16765       1.452283  46.58781 1.945837  59.28479 1.224836  -12.69698      2.299240 
1 1 1 13 17 9  o 75.89755 1.127899  56.91729       1.666304  54.54591       2.105613  60.89082       2.725628  73.81937 1.426193  77.97573 1.747741  -4.156364      2.255798 
1 1 1 13 17 10 o 120.3831 1.256803  145.0709       3.025005  142.2015       4.213804  148.1221       4.345231  119.1564 1.768182  121.6097 1.786547  -2.453308      2.513607 
1 1 1 13 17 11 o 139.9117 1.557917  193.9444       4.224301  205.7776       6.977441  187.0975       5.307550  143.1945 2.436350  136.6289 1.942323  6.565598       3.115834 
1 1 1 13 17 12 o 97.05847 1.268651  93.60862       2.417128  98.70428       3.846397  90.28304       3.107331  99.20113 1.938686  94.91580 1.636888  4.285332       2.537303 
1 1 1 13 17 13 o 65.68170 1.618915  45.75160       1.908293  37.87341       3.420180  49.31278       2.299498  61.25401 2.791801  70.10939 1.639936  -8.855385      3.237830 
1 1 1 13 17 14 o 38.85847 2.535184  16.52262       1.517088  13.76280       3.372627  17.22270       1.698643  36.37862 4.635451  41.33832 2.054562  -4.959698      5.070368 
1 1 1 13 17 15 o 48.99530 1.437237  24.22090       1.408024  23.82533       1.965291  24.63808       2.018260  48.58669 2.022458  49.40391 2.042611  -0.8172226     2.874474 
1 1 1 13 17 16 o 9.845600 3.188278  -0.8109788     1.322778  -0.1095662     1.522573  -2.969840      2.671184  9.652671 4.205695  10.03853 4.792973  -0.3858585     6.376555 
1 1 1 13 17 17 f 49.99152 1.726690  25.29708       1.701073  23.82352       2.198792  27.49381       2.684668  48.28178 2.277041  51.70126 2.596327  -3.419483      3.453379 
1 1 1 13 17 18 f 30.78870 3.709267  11.36084       2.179306  4.101956       2.877762  21.12126       3.336984  17.78563 6.365383  43.79176 3.810059  -26.00613      7.418534 
1 1 1 13 17 19 o 13.77119 4.243629  1.412036       2.118699  3.179963       3.529001  0.4156700      2.649288  15.62049 6.590225  11.92189 5.348130  3.698599       8.487258 
1 1 1 13 18 0  o 9.272720 3.045646  0.9476255      0.6739120 0.3191739      0.8310916 2.154172       1.151556  5.997742 3.680791  12.54770 4.853414  0.000000       0.000000 
1 1 1 13 18 1  o 31.65462 0.8579072 10.06448       0.5198467 10.16890       0.6490950 9.877705       0.8681099 31.88577 1.017844  31.42347 1.381308  0.4622974      1.715814 
1 1 1 13 18 2  o 247.1920 3.657001  622.7291       16.05567  633.3903       18.88291  594.9067       30.50443  251.3490 3.756314  243.0351 6.275726  8.313919       7.314002 
1 1 1 13 18 3  o 216.3901 3.253030  469.2130       14.07847  469.2130       14.07847  ?              ?         216.3901 3.253030  ?        ?         ?              ?        
1 1 1 13 18 4  o 120.3072 1.631489  144.6505       3.921503  150.8810       5.707294  139.0784       5.397361  122.7556 2.324657  117.8588 2.289758  4.896805       3.262978 
1 1 1 13 18 5  o 151.2081 2.054615  225.5309       6.155347  203.9166       8.059215  255.7915       9.535865  142.6581 2.824661  159.7582 2.984469  -17.10010      4.109230 
1 1 1 13 18 6  o 129.7894 1.494573  168.5415       3.877719  173.1200       5.591396  164.2988       5.382417  131.4852 2.126245  128.0936 2.100971  3.391617       2.989146 
1 1 1 13 18 7  o 61.98119 1.497226  36.62844       1.669277  42.72332       3.257289  34.45762       1.943952  65.29053 2.494457  58.67185 1.656631  6.618675       2.994452 
1 1 1 13 18 8  o 55.03279 1.238905  30.32173       1.361904  32.39241       1.943493  28.32387       1.909015  56.88041 1.708403  53.18517 1.794688  3.695236       2.477810 
1 1 1 13 18 9  o 98.24496 1.434863  96.64363       2.769164  97.15055       4.350726  96.29842       3.590300  98.44215 2.209788  98.04777 1.830893  0.3943863      2.869727 
1 1 1 13 18 10 o 84.64362 1.211642  71.32313       2.001370  69.79690       2.550854  73.76710       3.227927  83.48782 1.527681  85.79942 1.881089  -2.311600      2.423283 
1 1 1 13 18 11 o 53.70851 1.121639  29.13053       1.192262  26.91288       1.778352  30.94114       1.606881  51.82916 1.715591  55.58786 1.445353  -3.758701      2.243278 
1 1 1 13 18 12 o 57.79806 1.179892  33.51342       1.356395  33.19476       2.022257  33.77402       1.828767  57.54078 1.757238  58.05534 1.575021  -0.5145607     2.359783 
1 1 1 13 18 13 o 32.88458 1.710351  10.89776       1.124174  10.60531       1.603283  11.18060       1.576695  32.44527 2.470751  33.32389 2.365713  -0.8786163     3.420703 
1 1 1 13 18 14 o 46.19923 1.393014  21.50188       1.286709  22.02028       1.813978  20.97690       1.825438  46.76487 1.939467  45.63358 2.000104  1.131294       2.786027 
1 1 1 13 18 15 o 69.69413 1.297686  48.93978       1.806582  45.72392       2.530649  52.28189       2.579847  67.34690 1.878816  72.04136 1.790532  -4.694458      2.595372 
1 1 1 13 18 16 o 22.63490 3.454038  5.660166       1.393067  5.655304       1.629726  5.673355       2.684239  23.25833 3.503533  22.01148 5.953720  1.246847       6.908076 
1 1 1 13 18 17 o 42.94276 4.129586  26.41061       2.437724  12.68626       4.878964  30.97662       2.814166  31.03470 7.850681  54.85081 2.565291  -23.81611      8.259171 
1 1 1 13 18 18 o 45.91392 2.767792  20.31730       2.285846  11.45556       2.757215  39.79587       4.087801  31.48779 4.378228  60.34005 3.387303  -28.85226      5.535585 
1 1 1 13 18 19 o 10.44804 4.894781  0.000000       0.000000  ?              ?         -0.8781651     2.567092  ?        ?         10.44804 4.894781  ?              ?        
1 1 1 13 19 0  o 97.12997 1.894801  94.68362       3.671711  96.55774       5.124425  92.70637       5.263535  98.12743 2.615220  96.13252 2.742574  0.000000       0.000000 
1 1 1 13 19 1  o 60.12098 0.9748358 36.21487       1.170334  37.90403       1.638266  34.45444       1.672469  61.55564 1.330720  58.68631 1.424923  2.869331       1.949672 
1 1 1 13 19 2  o 166.7864 1.814294  280.5513       5.548954  283.6194       6.653395  273.5415       10.05684  168.3415 1.976161  165.2313 3.043260  3.110168       3.628587 
1 1 1 13 19 3  o 211.7062 3.078026  448.4813       10.43646  447.3037       11.66770  453.1940       23.34159  211.3015 2.760913  212.1109 5.502212  -0.8094330     6.156052 
1 1 1 13 19 4  o 154.6093 1.766243  240.6221       5.217374  243.5803       6.503242  235.2791       8.739942  155.9860 2.084559  153.2327 2.851854  2.753357       3.532486 
1 1 1 13 19 5  o 114.3428 1.391759  130.5089       3.029461  129.6673       3.742331  132.1090       5.160011  113.8283 1.643849  114.8572 2.246272  -1.028915      2.783519 
1 1 1 13 19 6  o 102.8961 1.271541  105.9869       2.616644  106.1067       3.716933  105.8692       3.684268  102.9534 1.805154  102.8389 1.791281  0.1144333      2.543082 
1 1 1 13 19 7  o 186.6129 2.026055  349.3650       7.561511  350.3246       10.74364  348.4232       10.64423  186.8649 2.874710  186.3610 2.855809  0.5038300      4.052111 
1 1 1 13 19 8  o 126.5625 1.757555  160.8427       4.302629  159.8223       7.033156  161.4530       5.439201  126.1951 2.786621  126.9299 2.142601  -0.7348175     3.515110 
1 1 1 13 19 9  o 30.14271 1.345480  9.222623       0.7719340 8.698072       1.290960  9.514555       0.9630749 29.45807 2.191182  30.82736 1.562046  -1.369289      2.690960 
1 1 1 13 19 10 o 102.4964 1.317752  105.4063       2.686217  103.9156       4.001337  106.6293       3.624347  101.8243 1.964823  103.1686 1.756517  -1.344246      2.635504 
1 1 1 13 19 11 o 94.95251 1.217834  89.93085       2.266636  92.40346       3.603583  88.31220       2.915627  96.00916 1.876687  93.89587 1.552585  2.113297       2.435668 
1 1 1 13 19 12 o 105.1550 1.223407  110.9685       2.570166  110.7073       3.719898  111.2072       3.555219  105.0280 1.770908  105.2821 1.688425  -0.2541199     2.446813 
1 1 1 13 19 13 o 38.76401 2.421669  17.43535       1.506154  11.59012       2.962211  19.47340       1.749129  33.53540 4.416543  43.99261 1.987980  -10.45721      4.843338 
1 1 1 13 19 14 o 33.42755 1.919172  11.21691       1.272259  10.49448       1.674101  12.20456       1.957430  32.18575 2.600687  34.66935 2.822998  -2.483608      3.838345 
1 1 1 13 19 15 o 28.43671 2.131580  8.239398       1.208845  7.450082       1.652162  9.148808       1.773400  26.96707 3.063295  29.90635 2.964922  -2.939276      4.263160 
1 1 1 13 19 16 o 25.19888 2.626843  6.931734       1.247906  7.630682       1.638618  5.966623       1.925502  27.12650 3.020327  23.27127 4.298702  3.855225       5.253685 
1 1 1 13 19 17 o 31.10900 4.010548  0.000000       0.000000  ?              ?         10.49381       2.495283  ?        ?         31.10900 4.010548  ?              ?        
1 1 1 13 19 18 o 15.91062 4.228383  1.666218       1.998474  -1.105773      2.481501  6.782349       3.371238  10.42385 4.861841  21.39739 6.919494  -10.97354      8.456766 
1 1 1 13 20 0  o 132.7280 2.151973  177.6718       5.400095  179.9012       6.663093  173.4047       9.218172  134.0090 2.487977  131.4470 3.511970  0.000000       0.000000 
1 1 1 13 20 1  o 145.7604 1.464481  213.0106       4.229447  210.2232       6.413592  215.1556       5.626150  144.9046 2.213040  146.6163 1.918665  -1.711731      2.928962 
1 1 1 13 20 2  o 160.7411 1.528616  259.9588       4.810162  265.1698       6.231002  252.2731       7.567237  162.7650 1.914110  158.7172 2.383874  4.047867       3.057233 
1 1 1 13 20 3  o 181.6198 2.047150  331.8672       7.085859  334.9718       8.799902  326.1424       11.94966  182.8910 2.405778  180.3486 3.312934  2.542419       4.094301 
1 1 1 13 20 4  o 147.2550 1.795192  218.0886       5.243532  224.6393       7.041796  209.9359       7.855742  149.7655 2.350941  144.7446 2.713657  5.020905       3.590384 
1 1 1 13 20 5  o 113.5264 1.381556  129.0948       3.005734  129.2337       3.749482  128.8449       5.027930  113.6318 1.649839  113.4211 2.216488  0.2106552      2.763112 
1 1 1 13 20 6  o 51.83009 1.103851  26.80748       1.108589  26.56579       1.400514  27.21301       1.814107  51.52398 1.359090  52.13621 1.739776  -0.6122246     2.207702 
1 1 1 13 20 7  o 50.53856 1.251516  25.57330       1.263322  25.55099       1.742020  25.59804       1.834804  50.51698 1.724192  50.56013 1.814477  -0.4315186E-01 2.503031 
1 1 1 13 20 8  o 68.86237 1.350571  47.52082       1.859195  47.07713       2.663333  47.94254       2.596537  68.54655 1.942718  69.17818 1.876703  -0.6316223     2.701142 
1 1 1 13 20 9  o 38.52798 1.243851  14.88762       0.9477919 14.74275       1.449064  14.99594       1.252977  38.35901 1.888818  38.69696 1.618960  -0.3379478     2.487702 
1 1 1 13 20 10 o 53.21939 1.296927  28.12395       1.321254  29.26549       2.237785  27.51302       1.637061  54.02563 2.071040  52.41315 1.561689  1.612480       2.593854 
1 1 1 13 20 11 o 38.20881 1.395384  14.97549       1.038544  12.85350       1.591103  16.55062       1.370835  35.78127 2.223374  40.63635 1.686710  -4.855083      2.790767 
1 1 1 13 20 12 o 47.84024 1.291799  23.02948       1.227231  22.54411       1.838104  23.41987       1.648472  47.37206 1.940072  48.30841 1.706196  -0.9363556     2.583599 
1 1 1 13 20 13 o 37.77503 2.786249  14.23808       1.930905  15.86700       3.597910  13.57913       2.288372  39.04370 4.607544  36.50637 3.134210  2.537327       5.572498 
1 1 1 13 20 14 o 58.52502 1.380474  34.53786       1.614396  34.16501       2.325660  34.88462       2.242796  58.20920 1.997674  58.84085 1.905815  -0.6316490     2.760948 
1 1 1 13 20 15 o 15.78622 3.391898  2.730102       1.163887  2.845929       1.570317  2.588907       1.733763  16.08213 4.630646  15.49031 4.957520  0.5918226      6.783796 
1 1 1 13 20 16 o 25.12543 3.878964  8.100910       1.922709  4.336250       3.186840  10.25557       2.410941  19.21064 6.715898  31.04022 3.883577  -11.82958      7.757928 
1 1 1 13 20 17 o 40.19859 3.916463  0.000000       0.000000  ?              ?         17.64842       3.148726  ?        ?         40.19859 3.916463  ?              ?        
1 1 1 13 20 18 o 15.49959 6.443196  0.000000       0.000000  ?              ?         3.451675       3.294263  ?        ?         15.49959 6.443196  ?              ?        
1 1 1 13 21 0  o 102.6759 1.721959  107.8902       3.405034  115.1695       4.366789  96.59886       5.438636  107.2314 2.037794  98.12032 2.776322  0.000000       0.000000 
1 1 1 13 21 1  o 103.9351 1.291769  105.9767       2.568334  101.1467       3.163510  115.3158       4.398966  100.5409 1.573246  107.3293 2.049285  -6.788437      2.583539 
1 1 1 13 21 2  o 240.9424 2.262968  583.1723       10.60071  586.8906       13.51617  577.2296       17.08733  242.0172 2.792398  239.8675 3.561827  2.149719       4.525937 
1 1 1 13 21 3  o 69.60526 1.115252  48.09414       1.546284  53.51348       2.311149  43.70234       2.080539  73.12647 1.580241  66.08405 1.574161  7.042427       2.230503 
1 1 1 13 21 4  o 129.8868 1.513726  170.4131       3.798000  174.8454       4.820346  163.1569       6.167686  132.1592 1.823689  127.6144 2.416533  4.544807       3.027453 
1 1 1 13 21 5  o 88.07108 1.158875  77.30367       1.953359  76.49366       2.425832  78.79742       3.294254  87.42998 1.387300  88.71218 1.856709  -1.282204      2.317751 
1 1 1 13 21 6  o 25.30247 1.706226  6.471747       0.8358036 6.645329       1.064528  6.192768       1.349555  25.75645 2.066526  24.84849 2.715567  0.9079628      3.412453 
1 1 1 13 21 7  o 100.2193 1.433860  101.2761       2.849696  94.84972       4.234357  106.5964       3.852774  97.27975 2.176382  103.1588 1.867399  -5.879059      2.867720 
1 1 1 13 21 8  o 77.35592 1.444642  59.04064       2.137793  56.93104       2.638596  63.07121       3.647166  75.39648 1.749814  79.31536 2.299155  -3.918884      2.889284 
1 1 1 13 21 9  o 93.03682 1.290952  87.01210       2.145920  86.09737       4.077587  87.36249       2.523673  92.65611 2.200387  93.41752 1.350749  -0.7614059     2.581904 
1 1 1 13 21 10 f 40.11203 1.391369  15.80133       1.062609  17.18851       1.838649  15.10565       1.302078  41.39325 2.220952  38.83080 1.676604  2.562450       2.782738 
1 1 1 13 21 11 o 104.2617 1.207537  109.0982       2.512933  107.1103       3.652778  110.8845       3.462500  103.3494 1.767198  105.1739 1.646083  -1.824524      2.415073 
1 1 1 13 21 12 o 14.38629 3.552568  1.925344       1.360132  -0.8309052     2.645593  2.915584       1.585747  12.16555 5.404346  16.60702 4.612591  -4.441467      7.105136 
1 1 1 13 21 13 o 34.82976 4.758740  13.20029       1.577906  13.18644       1.628228  13.41406       6.396271  36.14841 2.252143  33.51110 9.247177  2.637318       9.517480 
1 1 1 13 21 14 f 30.93110 1.957895  9.661673       1.198197  7.849365       1.625359  11.81891       1.773303  27.74594 2.929004  34.11625 2.598913  -6.370308      3.915790 
1 1 1 13 21 15 o 25.78598 2.345415  6.874701       1.202639  6.638609       1.605940  7.176164       1.814709  25.32520 3.170637  26.24676 3.457015  -0.9215584     4.690831 
1 1 1 13 21 16 o 13.41208 3.915352  0.5789993      1.781012  2.491914       2.667494  -0.9596698     2.392369  15.90699 6.051989  10.91717 4.969241  4.989820       7.830704 
1 1 1 13 21 17 o 14.71479 4.179241  2.034119       1.954811  3.153955       2.582095  0.5304936      2.992023  16.25982 6.007255  13.16976 5.811808  3.090064       8.358482 
1 1 1 13 21 18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 13 22 0  o 87.32480 1.254373  76.38203       2.184005  76.33367       2.991524  76.43723       3.195895  87.30001 1.714834  87.34959 1.831162  0.000000       0.000000 
1 1 1 13 22 1  f 111.5767 1.067069  124.5576       2.380956  123.1933       3.337960  125.9706       3.397182  110.9551 1.504194  112.1983 1.513918  -1.243240      2.134138 
1 1 1 13 22 2  o 187.7211 1.778287  353.5134       6.491510  354.9283       8.274258  351.2484       10.46892  188.2538 2.197633  187.1883 2.796359  1.065506       3.556574 
1 1 1 13 22 3  o 160.4857 1.827231  258.9866       5.594447  261.0605       6.953607  255.1809       9.419845  161.4525 2.153453  159.5188 2.952580  1.933640       3.654462 
1 1 1 13 22 4  o 140.0191 1.622231  196.9974       4.340657  198.3720       5.404378  194.4987       7.286106  140.7497 1.919854  139.2885 2.615472  1.461166       3.244462 
1 1 1 13 22 5  o 90.26268 1.194769  81.12079       2.087858  79.82821       2.630037  83.32353       3.433346  89.30803 1.472453  91.21732 1.881959  -1.909294      2.389537 
1 1 1 13 22 6  f 144.3393 2.464043  200.1772       6.522442  187.4203       7.693532  232.7756       12.29851  136.6609 2.814825  152.0176 4.045094  -15.35667      4.928086 
1 1 1 13 22 7  o 127.7406 1.736374  163.6859       4.435670  164.7053       6.241406  162.6456       6.305048  128.1456 2.435278  127.3355 2.475763  0.8101730      3.472748 
1 1 1 13 22 8  o 144.9977 1.673115  210.8171       4.850479  214.1533       6.964287  207.6741       6.759522  146.1081 2.383265  143.8874 2.348893  2.220703       3.346230 
1 1 1 13 22 9  o 63.50569 1.087063  40.52355       1.201038  40.11333       2.379318  40.66381       1.391303  63.26648 1.880394  63.74490 1.091306  -0.4784164     2.174127 
1 1 1 13 22 10 o 37.51268 1.315216  14.21128       0.9745267 13.39971       1.475458  14.83930       1.297926  36.54679 2.018587  38.47856 1.686557  -1.931770      2.630431 
1 1 1 13 22 11 o 75.64125 1.129286  57.39062       1.699773  57.43940       2.534809  57.35078       2.291281  75.65862 1.675162  75.62388 1.514919  0.3474426E-01  2.258572 
1 1 1 13 22 12 o 54.28729 1.216497  29.78630       1.309217  28.13223       1.953647  31.13465       1.763885  52.89124 1.846853  55.68334 1.583853  -2.792107      2.432994 
1 1 1 13 22 13 o 53.20768 1.362402  28.50826       1.448429  30.21854       2.066697  26.85728       2.030556  54.78363 1.886236  51.63172 1.966384  3.151913       2.724803 
1 1 1 13 22 14 o 58.82608 1.294959  34.88488       1.523384  35.18355       2.173594  34.59654       2.135687  59.07130 1.839805  58.58087 1.822854  0.4904327      2.589919 
1 1 1 13 22 15 o 14.51533 3.481745  2.210325       1.195874  2.146410       1.571637  2.298221       1.843046  14.22181 4.726259  14.80886 5.113967  -0.5870476     6.963490 
1 1 1 13 22 16 o 11.19806 3.576674  -0.7672390     1.715907  -1.423729      2.397641  -0.7797644E-01 2.456757  10.44276 4.835128  11.95336 5.271803  -1.510603      7.153347 
1 1 1 13 22 17 o 12.55782 5.854433  0.000000       0.000000  ?              ?         -0.8262261     3.592886  ?        ?         12.55782 5.854433  ?              ?        
1 1 1 13 22 18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 13 23 0  o 247.9475 3.194916  617.4228       15.83151  620.1392       22.45140  614.7363       22.32739  248.4898 4.520911  247.4052 4.515673  0.000000       0.000000 
1 1 1 13 23 1  o 84.87703 1.102565  70.79339       1.798651  67.61202       2.229019  76.73102       3.045184  82.20156 1.355825  87.55249 1.739062  -5.350929      2.205130 
1 1 1 13 23 2  o 62.61948 0.9996700 39.54841       1.239260  41.90375       1.670039  36.66215       1.848706  64.71431 1.290317  60.52465 1.527234  4.189663       1.999340 
1 1 1 13 23 3  o 26.98837 1.354196  7.248996       0.7278590 6.390110       0.9904516 8.257425       1.073219  25.26014 1.960503  28.71660 1.868639  -3.456463      2.708392 
1 1 1 13 23 4  o 115.0855 1.389257  131.6360       3.035922  129.4788       3.730983  135.8634       5.222848  113.7276 1.640315  116.4434 2.242655  -2.715828      2.778513 
1 1 1 13 23 5  o 181.6029 2.188341  331.4437       7.830716  332.8147       10.24487  329.5172       12.14448  182.1203 2.812668  181.0855 3.353245  1.034714       4.376683 
1 1 1 13 23 6  o 46.84230 1.184505  22.33009       1.087452  24.21354       1.441379  19.84158       1.656806  49.18020 1.465406  44.50441 1.861395  4.675797       2.369010 
1 1 1 13 23 7  o 33.10676 2.206538  12.59204       1.092142  13.61537       1.226680  8.679427       2.398585  36.87376 1.663350  29.33975 4.087604  7.534014       4.413075 
1 1 1 13 23 8  o 151.2212 1.908588  227.7915       5.657929  220.6568       7.259319  238.8328       9.030669  148.2860 2.447742  154.1564 2.929060  -5.870407      3.817177 
1 1 1 13 23 9  o 156.8872 1.585565  247.2948       4.778955  245.6218       7.938058  248.2458       5.985117  156.3994 2.537752  157.3751 1.901545  -0.9757385     3.171129 
1 1 1 13 23 10 o 31.66563 1.524191  10.73731       0.7684535 8.960649       1.646335  11.23221       0.8689170 29.84017 2.758588  33.49110 1.297236  -3.650925      3.048381 
1 1 1 13 23 11 o 52.25140 1.724048  30.14623       1.505043  22.54980       2.916588  32.90318       1.757056  47.22111 3.088225  57.28169 1.533697  -10.06058      3.448096 
1 1 1 13 23 12 o 34.99668 1.673004  12.33131       1.167106  10.99857       1.603044  13.83460       1.702518  32.98177 2.430197  37.01158 2.299980  -4.029808      3.346008 
1 1 1 13 23 13 o 46.14714 1.358047  21.59374       1.244643  18.98890       1.780733  24.08176       1.740345  43.38404 2.052290  48.91023 1.779122  -5.526188      2.716094 
1 1 1 13 23 14 o 23.01976 2.567420  5.614511       1.147770  4.985593       1.632592  6.229147       1.613952  21.50289 3.943346  24.53663 3.288862  -3.033741      5.134841 
1 1 1 13 23 15 o 19.69170 3.897103  4.083275       1.493507  5.934313       2.759831  3.316698       1.776039  22.28866 6.040682  17.09473 4.925425  5.193922       7.794206 
1 1 1 13 23 16 o 14.03516 4.176526  0.8315685      2.004589  -0.5456981     2.593841  2.874050       3.158736  11.57518 5.237157  16.49514 6.507354  -4.919964      8.353051 
1 1 1 13 23 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 13 23 18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 13 24 0  o 166.9553 2.186390  279.5441       7.294837  281.8453       10.32130  277.2473       10.31162  167.6443 3.080655  166.2663 3.103350  0.000000       0.000000 
1 1 1 13 24 1  o 48.69154 0.7093877 23.71865       0.6907431 24.18424       0.9785146 23.25621       0.9752104 49.16798 0.9950730 48.21508 1.011313  0.9528999      1.418775 
1 1 1 13 24 2  o 102.8310 1.089381  104.6752       2.193910  100.3937       2.803940  111.4347       3.523062  100.1577 1.399763  105.5043 1.669630  -5.346581      2.178761 
1 1 1 13 24 3  o 144.9005 1.371552  210.0850       3.968244  213.5767       5.800512  207.0131       5.440647  146.0258 1.986125  143.7751 1.892068  2.250702       2.743104 
1 1 1 13 24 4  o 125.3900 1.590140  157.5306       3.949848  157.2357       5.235243  157.9203       6.018071  125.2729 2.089536  125.5071 2.397503  -0.2341766     3.180280 
1 1 1 13 24 5  o 64.17935 1.097282  41.06729       1.394086  40.07584       1.834521  42.42233       2.144687  63.27147 1.449722  65.08724 1.647548  -1.815773      2.194564 
1 1 1 13 24 6  o 148.1131 2.279182  212.3808       5.234550  207.8541       5.767768  233.5235       12.46501  144.0311 2.002265  152.1952 4.095073  -8.164124      4.558365 
1 1 1 13 24 7  o 158.2483 2.134449  251.8051       6.754824  250.8770       9.608526  252.7119       9.497960  157.9534 3.041570  158.5432 2.995387  -0.5897675     4.268898 
1 1 1 13 24 8  o 157.9771 1.837461  253.4887       5.624426  263.0124       7.195750  238.5331       9.017255  161.9247 2.221944  154.0295 2.927119  7.895111       3.674923 
1 1 1 13 24 9  o 44.55425 1.200353  20.28006       0.8677065 19.24037       1.877784  20.56233       0.9784332 43.78380 2.144382  45.32470 1.079360  -1.540905      2.400707 
1 1 1 13 24 10 o 27.00590 1.907225  7.908358       0.7179012 6.598626       1.815032  8.151258       0.7816419 25.49368 3.559769  28.51812 1.370430  -3.024445      3.814451 
1 1 1 13 24 11 o 45.91235 1.144770  20.60219       0.9120405 22.28682       1.852512  20.06322       1.047828  47.07712 1.967529  44.74759 1.170821  2.329536       2.289540 
1 1 1 13 24 12 o 72.96532 1.227725  53.98379       1.775583  49.07766       2.613120  58.19185       2.420084  69.82695 1.871140  76.10368 1.589991  -6.276733      2.455451 
1 1 1 13 24 13 o 29.48039 1.855149  8.820970       1.093339  8.485615       1.524172  9.176449       1.569242  28.90131 2.636857  30.05948 2.610229  -1.158171      3.710298 
1 1 1 13 24 14 o 15.40197 3.428539  2.550299       1.174540  2.258781       1.578324  2.912099       1.758317  14.56070 4.736304  16.24323 4.958523  -1.682533      6.857079 
1 1 1 13 24 15 o 11.79776 3.415549  -0.4234226     1.609636  -5.134734      2.653140  2.320744       2.024858  8.643504 4.259328  14.95201 5.340602  -6.308507      6.831099 
1 1 1 13 24 16 o 11.40845 5.352295  0.000000       0.000000  ?              ?         -1.800109      3.109424  ?        ?         11.40845 5.352295  ?              ?        
1 1 1 13 24 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 13 25 0  o 6.923267 2.733502  0.6199352      0.6136692 0.9657792      0.7084426 -0.4194922     1.228179  8.085708 3.856571  5.760826 3.874918  0.000000       0.000000 
1 1 1 13 25 1  o 51.67670 0.7264518 26.67352       0.7498075 25.93677       1.028953  27.50774       1.094892  50.91741 1.010414  52.43600 1.044027  -1.518589      1.452904 
1 1 1 13 25 2  o 75.24368 1.038016  56.60108       1.531480  56.32858       1.977352  57.00960       2.421077  75.02438 1.317806  75.46299 1.604149  -0.4386139     2.076032 
1 1 1 13 25 3  o 113.1233 1.062322  128.0378       2.397599  127.1503       3.272848  129.0658       3.522313  112.7044 1.451961  113.5422 1.551103  -0.8377457     2.124644 
1 1 1 13 25 4  o 144.7599 1.768241  210.5095       5.045046  211.9275       6.608768  208.5291       7.810374  145.3851 2.272849  144.1347 2.709402  1.250427       3.536481 
1 1 1 13 25 5  o 144.5810 2.249983  209.9019       5.684825  209.7279       6.595020  210.4048       11.21423  144.6371 2.279851  144.5250 3.879686  0.1120605      4.499965 
1 1 1 13 25 6  o 102.8654 1.378419  104.9053       2.767081  101.0668       3.515857  111.1525       4.485346  100.4419 1.750195  105.2890 2.130017  -4.847107      2.756838 
1 1 1 13 25 7  o 89.72847 1.241849  81.15377       2.178871  83.12386       2.819676  78.23377       3.432779  91.10694 1.547454  88.35001 1.942716  2.756935       2.483698 
1 1 1 13 25 8  o 52.27120 1.198379  26.17675       1.195615  23.66315       1.456850  31.36233       2.092501  48.60737 1.498590  55.93503 1.870475  -7.327660      2.396758 
1 1 1 13 25 9  f 74.00631 1.273405  55.20325       1.873721  51.67304       2.747154  58.27410       2.562189  71.76917 1.913882  76.24345 1.680268  -4.474289      2.546810 
1 1 1 13 25 10 o 54.68086 2.255415  34.85279       1.275928  25.15348       4.335012  35.77275       1.335066  49.59553 4.370366  59.76620 1.116908  -10.17067      4.510829 
1 1 1 13 25 11 o 11.65511 2.826339  0.9352016      0.6916494 2.185397       1.493644  0.5939547      0.7803555 14.53499 4.596345  8.775222 3.290346  5.759771       5.652678 
1 1 1 13 25 12 o 32.80769 1.626752  10.88393       1.064326  11.94034       1.516654  9.858889       1.493972  34.39124 2.205000  31.22413 2.392335  3.167105       3.253505 
1 1 1 13 25 13 o 20.76677 2.730878  4.532209       1.104371  5.493614       1.620264  3.698013       1.509270  23.06619 3.512206  18.46735 4.182724  4.598837       5.461755 
1 1 1 13 25 14 o 36.24350 3.450491  16.44891       1.608293  11.59480       3.959487  17.40803       1.760025  31.12815 6.564774  41.35884 2.127749  -10.23069      6.900983 
1 1 1 13 25 15 o 43.34667 2.825718  20.13792       2.303799  12.32589       3.112118  29.60900       3.426679  33.51280 4.643178  53.18053 3.221742  -19.66773      5.651435 
1 1 1 13 25 16 o 16.96317 7.754883  0.000000       0.000000  ?              ?         2.481243       5.938704  ?        ?         16.96317 7.754883  ?              ?        
1 1 1 13 25 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 13 26 0  o 100.4274 1.774989  100.4921       3.233936  99.51842       3.832606  102.8993       6.025989  99.65777 1.924485  101.1971 2.983070  0.000000       0.000000 
1 1 1 13 26 1  o 7.719944 2.304764  0.9092228E-01  0.5173314 0.6616296E-01  0.5851482 0.1795498      1.107085  6.458180 2.702029  8.981707 3.734541  -2.523526      4.609529 
1 1 1 13 26 2  o 68.70541 0.9883071 45.83570       1.283582  43.15854       1.556286  51.53122       2.269961  65.67155 1.184901  71.73928 1.582091  -6.067734      1.976614 
1 1 1 13 26 3  o 47.87965 0.9071272 23.29681       0.8529677 18.55180       1.222335  27.80043       1.190838  43.05005 1.419668  52.70925 1.129630  -9.659199      1.814254 
1 1 1 13 26 4  f 72.54855 1.371057  52.72758       1.752816  52.72542       2.042696  52.73360       3.413468  72.57719 1.407257  72.51991 2.353469  0.5728912E-01  2.742115 
1 1 1 13 26 5  o 23.17474 2.078442  4.916809       0.8938840 4.210767       1.053336  6.733775       1.689761  20.48057 2.571551  25.86891 3.266008  -5.388342      4.156884 
1 1 1 13 26 6  o 39.26480 1.219419  14.92481       0.9264045 13.54834       1.150366  17.46463       1.562629  36.78172 1.563773  41.74788 1.871508  -4.966152      2.438837 
1 1 1 13 26 7  o 30.09928 1.715790  9.916446       0.9428526 12.22731       1.215042  6.418916       1.494805  34.93373 1.739066  25.26482 2.958274  9.668911       3.431579 
1 1 1 13 26 8  o 34.54490 1.577403  12.64701       1.024832  14.65091       1.317342  9.575010       1.631067  38.23157 1.722846  30.85822 2.642839  7.373343       3.154806 
1 1 1 13 26 9  o 58.36899 1.077953  33.65488       1.085200  35.18312       2.206856  33.16748       1.246294  59.18843 1.864263  57.54955 1.082801  1.638874       2.155907 
1 1 1 13 26 10 o 25.03908 1.749021  6.295587       0.6620306 6.372375       1.594387  6.279590       0.7277314 25.05789 3.181407  25.02026 1.454284  0.3763390E-01  3.498042 
1 1 1 13 26 11 o 48.59962 1.234561  24.36542       1.020215  22.57711       2.053164  24.95173       1.175622  47.31112 2.169854  49.88811 1.178259  -2.576984      2.469121 
1 1 1 13 26 12 o 15.55086 2.546744  2.542675       0.7135292 2.627684       1.362433  2.510546       0.8375816 15.62694 4.248307  15.47477 2.809894  0.1521730      5.093488 
1 1 1 13 26 13 o 47.69635 1.375397  23.28066       1.297796  20.74523       1.909030  25.45928       1.769610  45.20242 2.111646  50.19028 1.762901  -4.987862      2.750795 
1 1 1 13 26 14 o 25.79281 3.275554  7.607916       1.458326  6.775811       2.730697  7.939935       1.724903  23.97565 5.758431  27.60998 3.123696  -3.634327      6.551107 
1 1 1 13 26 15 o 14.57711 4.132845  1.923760       1.825582  1.527461       2.904817  2.182470       2.347002  14.44065 6.029638  14.71357 5.653768  -0.2729158     8.265690 
1 1 1 13 26 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 13 26 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 13 27 0  o 66.11905 1.112519  44.00877       1.456923  45.45496       1.957215  42.21157       2.181841  67.35572 1.454404  64.88238 1.683895  0.000000       0.000000 
1 1 1 13 27 1  f 39.90259 0.7631093 15.89808       0.6083431 16.88294       0.8827127 15.00716       0.8395624 41.07724 1.074455  38.72794 1.083924  2.349308       1.526219 
1 1 1 13 27 2  o 91.64282 1.158034  83.89952       2.032091  83.42548       2.528096  84.76493       3.415876  91.29494 1.384576  91.99069 1.856642  -0.6957474     2.316068 
1 1 1 13 27 3  o 160.2359 1.546592  258.4220       4.856552  262.7080       6.298583  252.1376       7.626868  161.9228 1.944934  158.5490 2.405208  3.373764       3.093185 
1 1 1 13 27 4  o 69.01254 1.070488  47.58317       1.351114  47.96362       2.481012  47.42277       1.610948  69.18914 1.792920  68.83595 1.170136  0.3531876      2.140976 
1 1 1 13 27 5  o 56.98482 1.074380  32.55561       1.209278  32.76805       1.592636  32.26638       1.858288  57.21082 1.391901  56.75882 1.637004  0.4520073      2.148760 
1 1 1 13 27 6  o 33.27099 1.431040  11.05411       0.9227251 10.92167       1.165284  11.27676       1.510878  33.01523 1.764767  33.52674 2.253243  -0.5115089     2.862081 
1 1 1 13 27 7  o 88.51645 1.244028  78.83902       2.156322  80.03485       2.791255  77.06898       3.395883  89.37521 1.561538  87.65770 1.937014  1.717506       2.488056 
1 1 1 13 27 8  f 28.71719 1.707721  8.102068       0.9475001 7.582466       1.178845  9.050347       1.592535  27.46677 2.145948  29.96761 2.657094  -2.500837      3.415441 
1 1 1 13 27 9  o 118.1460 1.213040  140.2787       2.860561  136.2890       4.143150  143.9130       3.954341  116.5231 1.777824  119.7689 1.650821  -3.245834      2.426080 
1 1 1 13 27 10 o 80.30657 1.025388  64.91026       1.641364  62.43064       2.393768  67.11055       2.254927  78.84011 1.518115  81.77303 1.378772  -2.932922      2.050777 
1 1 1 13 27 11 o 53.95105 1.172182  29.86723       1.096604  28.04007       2.151723  30.50830       1.274545  52.73946 2.039955  55.16264 1.155262  -2.423176      2.344365 
1 1 1 13 27 12 f 34.84321 1.454439  12.64863       0.8744843 11.49999       1.711548  13.05441       1.017290  33.64402 2.543613  36.04239 1.411241  -2.398373      2.908878 
1 1 1 13 27 13 o 12.54882 3.467481  1.243207       0.7922532 0.4227147      3.116067  1.299911       0.8191719 13.98529 6.053878  11.11235 3.382934  2.872943       6.934961 
1 1 1 13 27 14 o 14.32967 4.113594  1.457532       1.649808  1.915037       3.280890  1.302694       1.908679  15.80869 6.485620  12.85066 5.061952  2.958031       8.227188 
1 1 1 13 27 15 o 15.31177 5.157097  -1.154919      3.445745  -1.720785      3.843286  1.163694       7.779654  12.69306 5.954162  17.93048 8.422028  -5.237423      10.31419 
1 1 1 13 27 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 13 28 0  o 29.86701 1.522102  8.809296       0.8686562 8.140592       1.077970  10.04766       1.466948  28.32357 1.920898  31.41046 2.361638  0.000000       0.000000 
1 1 1 13 28 1  o 49.93285 0.8554081 24.87656       0.8526014 26.17472       1.254484  23.76217       1.162306  51.13914 1.226540  48.72655 1.192682  2.412590       1.710816 
1 1 1 13 28 2  o 78.13245 0.9795283 61.11684       1.530611  61.10198       2.156021  61.13194       2.173305  78.12322 1.379885  78.14168 1.390618  -0.1845551E-01 1.959057 
1 1 1 13 28 3  o 92.96809 1.011271  86.48362       1.875406  87.21981       2.759014  85.85133       2.556946  93.33185 1.478067  92.60432 1.380576  0.7275238      2.022541 
1 1 1 13 28 4  o 25.11428 1.413355  6.330998       0.6951040 6.280663       1.098830  6.364578       0.8974984 25.02467 2.195494  25.20388 1.780477  -0.1792088     2.826710 
1 1 1 13 28 5  o 118.7959 1.450566  141.4420       3.316902  141.2770       4.159182  141.7303       5.497627  118.7439 1.751325  118.8479 2.312884  -0.1040039     2.901133 
1 1 1 13 28 6  o 53.26718 1.124953  28.71642       1.184275  30.82473       1.595932  26.13282       1.766693  55.47458 1.438435  51.05978 1.730024  4.414799       2.249906 
1 1 1 13 28 7  o 64.51582 1.139186  41.51703       1.440683  40.70406       1.852735  42.76043       2.291303  63.73573 1.453451  65.29592 1.754553  -1.560196      2.278371 
1 1 1 13 28 8  o 32.25880 2.868416  7.649177       1.473982  16.46883       3.774620  6.062297       1.601104  40.05236 4.712107  24.46525 3.272201  15.58711       5.736833 
1 1 1 13 28 9  o 75.91295 1.061004  58.01026       1.599498  56.42326       2.390795  59.29614       2.152058  74.95146 1.594896  76.87443 1.399723  -1.922966      2.122008 
1 1 1 13 28 10 o 37.12992 1.073119  14.11636       0.7474399 13.04224       1.279670  14.67255       0.9208434 36.00719 1.776965  38.25264 1.203634  -2.245449      2.146238 
1 1 1 13 28 11 o 9.799234 2.723525  0.4324591      0.6053533 1.231335       1.508510  0.2791185      0.6609020 12.22246 4.576382  7.376013 2.954164  4.846442       5.447051 
1 1 1 13 28 12 o 50.48908 1.231540  26.23799       1.073853  24.77406       2.120962  26.74262       1.245256  49.39137 2.147098  51.58680 1.206952  -2.195431      2.463080 
1 1 1 13 28 13 o 67.90139 1.849707  50.75127       1.716025  42.78613       4.424684  52.16143       1.861742  63.83069 3.465954  71.97209 1.293378  -8.141399      3.699414 
1 1 1 13 28 14 o 18.44190 4.116402  3.778533       1.973853  0.6250637      2.864580  6.629349       2.723649  13.45405 5.813918  23.42975 5.829016  -9.975697      8.232804 
1 1 1 13 28 15 o 19.63349 8.731815  0.000000       0.000000  ?              ?         6.864564       6.927645  ?        ?         19.63349 8.731815  ?              ?        
1 1 1 13 28 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 13 29 0  o 74.34630 1.493616  54.29259       2.119235  59.45261       3.638020  51.64227       2.607283  76.93364 2.369336  71.75895 1.819288  0.000000       0.000000 
1 1 1 13 29 1  o 23.32336 1.181824  5.347469       0.5400022 4.981194       0.6875114 5.937335       0.8724746 22.30303 1.541296  24.34369 1.791993  -2.040663      2.363648 
1 1 1 13 29 2  o 116.9239 1.187861  137.0406       2.727193  137.4448       3.538446  136.4492       4.280237  117.1556 1.510148  116.6922 1.833987  0.4634476      2.375722 
1 1 1 13 29 3  o 51.98489 0.9192026 26.73395       0.9405514 25.36756       1.213071  28.79349       1.489309  50.34303 1.204806  53.62676 1.388588  -3.283730      1.838405 
1 1 1 13 29 4  o 47.25839 0.9967699 22.37712       0.9360925 22.23405       1.403177  22.49187       1.256589  47.11861 1.488984  47.39817 1.325567  -0.2795563     1.993540 
1 1 1 13 29 5  o 43.61858 0.9933860 19.30771       0.8500256 17.58512       1.302696  20.58496       1.121734  41.89421 1.554745  45.34296 1.236945  -3.448750      1.986772 
1 1 1 13 29 6  o 55.15656 1.102041  30.31918       1.196312  29.56487       1.550103  31.43022       1.881259  54.32288 1.426749  55.99022 1.679989  -1.667339      2.204082 
1 1 1 13 29 7  o 49.00598 1.322477  24.11904       1.296172  24.17209       1.830086  24.06564       1.836056  49.06063 1.865128  48.95133 1.875389  0.1092949      2.644955 
1 1 1 13 29 8  o 51.45383 1.521382  27.17841       1.338155  27.69258       1.543670  25.62386       2.684135  52.54273 1.468967  50.36494 2.664686  2.177784       3.042765 
1 1 1 13 29 9  o 86.54856 1.042270  75.47131       1.780590  73.44022       2.728672  76.97759       2.349846  85.50179 1.595681  87.59533 1.341308  -2.093536      2.084540 
1 1 1 13 29 10 o 8.276098 2.357767  0.3664458      0.5757253 -0.1416835     1.094578  0.5607873      0.6769277 8.222253 3.574001  8.329944 3.076163  -0.1076908     4.715534 
1 1 1 13 29 11 o 38.32837 1.328407  14.87498       0.8449259 14.72336       1.789521  14.91847       0.9584906 38.10728 2.348003  38.54945 1.243196  -0.4421730     2.656813 
1 1 1 13 29 12 o 41.50050 4.019126  22.59679       1.135445  15.65670       5.469847  22.90931       1.160728  35.26542 7.945776  47.73557 1.215790  -12.47016      8.038252 
1 1 1 13 29 13 o 24.26870 3.633511  7.791259       0.9608176 5.045360       3.498906  8.015209       0.9992311 20.41378 7.046535  28.12362 1.776498  -7.709833      7.267021 
1 1 1 13 29 14 o 14.77188 4.113598  1.707564       1.938361  -0.4327698     2.739209  3.854309       2.743308  11.88212 5.378660  17.66164 6.225493  -5.779518      8.227196 
1 1 1 13 29 15 o 17.02852 7.778680  0.000000       0.000000  ?              ?         4.085580       5.962120  ?        ?         17.02852 7.778680  ?              ?        
1 1 1 13 29 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 13 30 0  o 82.89392 1.299943  68.86209       2.130659  68.70004       2.817143  69.07867       3.256878  82.79483 1.702885  82.99301 1.964585  0.000000       0.000000 
1 1 1 13 30 1  o 108.0416 1.137388  116.7274       2.432039  118.2655       3.729304  115.5891       3.208088  108.6475 1.716240  107.4357 1.493027  1.211792       2.274777 
1 1 1 13 30 2  o 51.41410 0.9073818 26.46472       0.9329723 26.82410       1.318723  26.10456       1.320122  51.76400 1.273784  51.06420 1.292610  0.6998024      1.814764 
1 1 1 13 30 3  f 34.85438 0.9404507 12.37074       0.6407950 13.34911       0.8434005 11.03477       0.9855571 36.51793 1.154776  33.19083 1.484683  3.327099       1.880901 
1 1 1 13 30 4  o 44.89037 1.062113  20.23164       0.9514664 21.36880       1.330005  19.03962       1.361708  46.18846 1.439759  43.59228 1.561869  2.596184       2.124227 
1 1 1 13 30 5  o 95.40558 1.177837  91.39336       2.244234  86.61323       3.194610  96.05111       3.153442  92.93079 1.718812  97.88036 1.610865  -4.949570      2.355674 
1 1 1 13 30 6  o 115.5172 1.320156  133.9395       2.935433  134.2874       4.865191  133.7404       3.680917  115.5682 2.104899  115.4661 1.593939  0.1021881      2.640311 
1 1 1 13 30 7  o 117.9379 1.901291  139.8224       3.714424  139.3544       4.204200  141.4875       7.929597  117.8015 1.784443  118.0743 3.357885  -0.2727966     3.802582 
1 1 1 13 30 8  o 41.36128 1.014552  17.44475       0.8247252 15.29542       1.237911  19.16010       1.105897  39.01650 1.586394  43.70607 1.265153  -4.689571      2.029103 
1 1 1 13 30 9  o 46.04765 0.9919784 21.16114       0.8919955 21.84745       1.435200  20.72917       1.138615  46.63478 1.538766  45.46053 1.252312  1.174252       1.983957 
1 1 1 13 30 10 o 14.13779 2.288519  2.024135       0.6098317 2.507255       1.046297  1.775575       0.7504870 15.32983 3.489836  12.94575 2.961473  2.384089       4.577038 
1 1 1 13 30 11 o 34.48210 1.129998  11.81601       0.7603282 12.78953       1.237540  11.22572       0.9636545 35.57841 1.739172  33.38578 1.443211  2.192631       2.259995 
1 1 1 13 30 12 o 12.07178 2.443133  1.685591       0.6224912 0.8468941      1.196533  1.996827       0.7288983 10.45492 4.032652  13.68864 2.759224  -3.233715      4.886266 
1 1 1 13 30 13 o 20.99590 4.215144  5.465252       1.921679  3.838648       2.934410  6.686667       2.542795  18.13725 6.434063  23.85454 5.447254  -5.717293      8.430287 
1 1 1 13 30 14 o 20.66135 5.017061  5.310188       2.448514  3.204873       2.977452  9.708035       4.303345  16.22975 6.340380  25.09296 7.777094  -8.863209      10.03412 
1 1 1 13 30 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 13 31 0  o 43.15595 1.252667  18.17324       0.9877834 17.37357       1.169840  20.15958       1.843731  41.59367 1.409821  44.71824 2.071016  0.000000       0.000000 
1 1 1 13 31 1  o 48.59875 0.8573661 23.37606       0.8232986 22.02218       1.071429  25.32799       1.286492  46.90339 1.142166  50.29410 1.278969  -3.390713      1.714732 
1 1 1 13 31 2  o 133.0536 1.324460  177.9875       3.463964  180.1005       4.515483  174.9656       5.399863  134.0511 1.684240  132.0562 2.044532  1.994873       2.648920 
1 1 1 13 31 3  o 30.89225 0.9934327 9.531668       0.5888196 9.461311       0.7340878 9.658598       0.9860076 30.74021 1.194019  31.04429 1.588066  -0.3040810     1.986865 
1 1 1 13 31 4  o 17.04883 2.006903  2.958529       0.6676613 3.315576       0.9857019 2.655847       0.9075622 18.13108 2.718266  15.96659 2.953249  2.164496       4.013807 
1 1 1 13 31 5  o 73.01991 1.137690  53.86404       1.604564  51.99495       2.611953  54.99694       2.033513  71.96429 1.814757  74.07555 1.372594  -2.111259      2.275381 
1 1 1 13 31 6  o 30.91443 1.161776  9.694751       0.7069224 8.924093       1.075192  10.28157       0.9382253 29.80930 1.803450  32.01956 1.465081  -2.210258      2.323552 
1 1 1 13 31 7  o 46.65316 0.9974610 21.64678       0.9216920 23.24884       1.424197  20.49226       1.209016  48.11572 1.479971  45.19061 1.337685  2.925106       1.994922 
1 1 1 13 31 8  o 66.01328 1.124960  43.75280       1.483197  44.44269       2.162076  43.13953       2.038490  66.49740 1.625684  65.52917 1.555407  0.9682312      2.249920 
1 1 1 13 31 9  o 32.10662 1.124784  9.904100       0.6902294 11.93330       1.204921  8.912993       0.8420863 34.42574 1.750030  29.78750 1.413489  4.638237       2.249568 
1 1 1 13 31 10 o 22.17086 2.072082  5.019667       0.8883126 4.969868       1.119702  5.104241       1.459196  22.09027 2.534377  22.25146 3.278876  -0.1611919     4.144164 
1 1 1 13 31 11 o 41.93362 1.350245  19.19237       0.9470482 15.26528       1.863962  20.55892       1.099547  38.65075 2.411289  45.21650 1.215869  -6.565750      2.700491 
1 1 1 13 31 12 o 15.77616 3.595095  2.831825       1.255628  3.145195       1.468895  1.981543       2.419603  16.76471 4.345872  14.78761 5.728195  1.977093       7.190189 
1 1 1 13 31 13 o 19.74572 4.051696  4.927997       1.894916  2.132856       2.832377  7.192733       2.549518  15.04046 6.077431  24.45098 5.360019  -9.410522      8.103393 
1 1 1 13 31 14 o 16.12263 4.567705  3.110237       2.175874  2.355643       2.744791  4.386407       3.569495  14.64627 5.957579  17.59898 6.925531  -2.952703      9.135410 
1 1 1 13 31 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 13 32 0  o 71.76773 1.457158  51.69564       1.885391  51.62515       2.230484  51.87208       3.528590  71.75426 1.555881  71.78120 2.464239  0.000000       0.000000 
1 1 1 13 32 1  o 65.57693 0.9147684 43.03553       1.172354  43.30462       1.870972  42.86158       1.504291  65.73282 1.423164  65.42106 1.149699  0.3117599      1.829537 
1 1 1 13 32 2  o 77.56805 0.9213599 59.97105       1.403880  58.64627       1.812324  61.95861       2.219871  76.51640 1.184272  78.61970 1.411778  -2.103294      1.842720 
1 1 1 13 32 3  o 57.62399 0.8290109 33.24621       0.9494333 33.12593       1.272349  33.39734       1.426183  57.51179 1.106164  57.73619 1.235086  -0.2244034     1.658022 
1 1 1 13 32 4  o 32.58444 1.380366  10.28287       0.8453498 11.77540       1.517594  9.611420       1.017892  34.21600 2.217667  30.95288 1.644261  3.263123       2.760732 
1 1 1 13 32 5  o 19.09641 1.926098  3.619672       0.7049549 2.778159       0.9186513 4.825001       1.099444  16.32599 2.918808  21.86682 2.513955  -5.540831      3.852195 
1 1 1 13 32 6  o 66.78893 1.167945  45.46548       1.526587  48.38041       2.003712  41.43250       2.356868  69.41730 1.443237  64.16055 1.836696  5.256760       2.335890 
1 1 1 13 32 7  o 41.76629 1.133103  17.51149       0.9460058 16.79079       1.315764  18.28271       1.361096  40.87670 1.609431  42.65588 1.595437  -1.779182      2.266205 
1 1 1 13 32 8  o 56.07436 0.9906667 31.62566       1.106362  30.99249       1.632202  32.16385       1.504815  55.54258 1.469325  56.60614 1.329198  -1.063557      1.981333 
1 1 1 13 32 9  o 33.44508 1.386562  10.95199       0.7950165 11.96082       1.646250  10.64516       0.9079041 34.34140 2.396889  32.54875 1.394684  1.792652       2.773124 
1 1 1 13 32 10 o 29.35086 1.814577  8.813922       1.064659  9.153502       1.509023  8.477357       1.502309  29.92527 2.521318  28.77644 2.610310  1.148832       3.629155 
1 1 1 13 32 11 o 23.10013 1.966738  5.782504       0.6780124 5.089251       1.588287  5.936985       0.7497592 21.95722 3.616776  24.24305 1.546339  -2.285824      3.933476 
1 1 1 13 32 12 o 24.27657 3.157709  7.182442       1.239514  7.777462       1.428065  5.364884       2.495893  27.43723 2.602423  21.11591 5.754295  6.321320       6.315419 
1 1 1 13 32 13 o 12.94456 3.529887  1.122416       1.137906  0.4951547      1.295269  3.243643       2.381930  9.704611 4.037579  16.18450 5.791232  -6.479889      7.059774 
1 1 1 13 32 14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 13 33 0  o 41.64140 1.271272  17.51468       0.9805803 17.59314       1.188171  17.34713       1.736413  41.84669 1.423279  41.43610 2.106848  0.000000       0.000000 
1 1 1 13 33 1  o 92.36745 0.9752352 85.49165       1.801183  86.29439       2.579803  84.72818       2.515913  92.78875 1.390149  91.94614 1.368145  0.8426056      1.950470 
1 1 1 13 33 2  o 97.04051 1.122713  94.40915       2.176100  93.64218       2.995903  95.26572       3.166085  96.63031 1.550188  97.45071 1.624455  -0.8203964     2.245425 
1 1 1 13 33 3  o 58.11862 0.9401143 33.50330       1.013639  32.92583       1.218201  34.80288       1.827506  57.33785 1.062301  58.89940 1.551379  -1.561550      1.880229 
1 1 1 13 33 4  o 53.03930 0.9816945 28.16839       1.012526  28.47052       1.639713  27.98219       1.287268  53.24838 1.539684  52.83022 1.218306  0.4181633      1.963389 
1 1 1 13 33 5  o 26.67572 1.407670  7.153533       0.7475895 6.253071       1.032587  8.145477       1.083771  24.90691 2.072893  28.44453 1.905061  -3.537624      2.815341 
1 1 1 13 33 6  o 56.89400 1.037344  32.36245       1.177659  30.42108       1.600916  34.65185       1.738503  55.04456 1.454200  58.74345 1.479742  -3.698887      2.074689 
1 1 1 13 33 7  o 58.10107 0.9647017 33.56657       1.096558  35.40726       1.763052  32.40529       1.400379  59.36688 1.484878  56.83525 1.231963  2.531635       1.929403 
1 1 1 13 33 8  o 27.78031 1.620432  7.921704       0.7790996 7.591116       1.539301  8.035561       0.9033538 27.29824 2.819415  28.26239 1.598155  -0.9641533     3.240865 
1 1 1 13 33 9  o 36.94568 1.359330  14.15755       0.9772641 15.82350       1.294718  11.95158       1.489857  39.59728 1.634857  34.29408 2.172178  5.303204       2.718660 
1 1 1 13 33 10 o 33.67347 1.341212  10.86695       0.7715241 12.75822       1.630860  10.32164       0.8757164 35.34045 2.307355  32.00649 1.368030  3.333965       2.682423 
1 1 1 13 33 11 o 12.31033 4.382620  1.486725       1.362587  1.486725       1.362587  ?              ?         12.31033 4.382620  ?        ?         ?              ?        
1 1 1 13 33 12 o 9.879356 3.084048  -0.1218455E-01 1.136560  0.2236587      1.367543  -0.5389016     2.043704  9.502398 4.059234  10.25631 4.644138  -0.7539158     6.168095 
1 1 1 13 33 13 o 16.40494 3.916881  3.139184       1.269218  3.139184       1.269218  ?              ?         16.40494 3.916881  ?        ?         ?              ?        
1 1 1 13 33 14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 13 34 0  o 14.35870 3.180311  3.692986       0.7603032 4.017131       0.7885242 -0.5938721     2.867575  19.69975 2.040572  9.017642 6.024415  0.000000       0.000000 
1 1 1 13 34 1  o 62.74746 0.9319153 39.49796       1.169213  40.16601       1.645122  38.81610       1.662042  63.28623 1.299747  62.20868 1.335860  1.077549       1.863831 
1 1 1 13 34 2  o 87.94485 1.090696  77.60715       1.915730  79.09834       2.794899  76.28571       2.631025  88.73264 1.574899  87.15707 1.509358  1.575569       2.181392 
1 1 1 13 34 3  o 88.51247 0.9606645 78.41963       1.691699  76.75532       2.268168  80.50616       2.539626  87.47057 1.296533  89.55437 1.417924  -2.083809      1.921329 
1 1 1 13 34 4  o 62.87932 1.028731  39.69147       1.293622  40.00350       1.823204  39.37512       1.835775  63.12998 1.444008  62.62866 1.465603  0.5013199      2.057462 
1 1 1 13 34 5  o 77.19389 1.006698  60.07759       1.537166  57.98391       2.331442  61.68760       2.044478  75.97480 1.534352  78.41299 1.303660  -2.438187      2.013397 
1 1 1 13 34 6  o 9.449493 2.384185  0.6856183      0.6146676 0.2903689E-01  0.8916254 1.280248       0.8485183 7.732722 3.289649  11.16626 3.451893  -3.433541      4.768370 
1 1 1 13 34 7  o 88.27562 1.297978  78.73478       2.261740  77.27503       3.473285  79.80947       2.980202  87.50533 1.984613  89.04591 1.673408  -1.540588      2.595955 
1 1 1 13 34 8  o 65.47911 1.049048  43.17231       1.372432  42.78939       1.895131  43.59459       1.990178  65.18348 1.453690  65.77473 1.512874  -0.5912552     2.098095 
1 1 1 13 34 9  o 41.71440 1.367847  17.63269       1.139429  17.96688       1.664298  17.33785       1.563238  42.07263 1.977887  41.35617 1.889969  0.7164536      2.735694 
1 1 1 13 34 10 o 40.60106 2.171036  16.81489       1.762927  16.81489       1.762927  ?              ?         40.60106 2.171036  ?        ?         ?              ?        
1 1 1 13 34 11 o 22.20087 2.961165  5.254867       1.137116  5.001548       1.318733  5.989245       2.245343  21.82718 3.020851  22.57457 5.093963  -0.7473965     5.922330 
1 1 1 13 34 12 o 33.15475 3.930792  0.000000       0.000000  ?              ?         12.33481       2.606488  ?        ?         33.15475 3.930792  ?              ?        
1 1 1 13 34 13 o 9.712042 4.099371  0.5053909      1.366522  0.5053909      1.366522  ?              ?         9.712042 4.099371  ?        ?         ?              ?        
1 1 1 13 35 0  o 43.62112 1.284160  18.28816       0.9949629 17.29546       1.153877  21.16597       1.964643  41.48177 1.394277  45.76048 2.156909  0.000000       0.000000 
1 1 1 13 35 1  o 7.970338 2.164817  0.4404908      0.4828671 0.5300942      0.6287945 0.3117041      0.7538443 8.073479 2.966866  7.867197 3.153321  0.2062821      4.329634 
1 1 1 13 35 2  o 80.81866 1.514115  63.47466       1.788359  62.39901       1.942651  69.45066       4.578938  78.88274 1.231353  82.75457 2.766577  -3.871826      3.028231 
1 1 1 13 35 3  o 50.97044 0.8387077 25.91050       0.8413779 25.29229       1.090523  26.81973       1.322536  50.23449 1.085433  51.70640 1.278890  -1.471916      1.677415 
1 1 1 13 35 4  o 80.28912 1.149510  64.46349       1.734965  65.78048       3.036722  63.82530       2.113951  80.82513 1.878575  79.75310 1.325310  1.072037       2.299020 
1 1 1 13 35 5  o 63.30377 0.9388419 40.23981       1.178890  40.18635       1.784365  40.28122       1.570452  63.25024 1.410560  63.35730 1.239362  -0.1070595     1.877684 
1 1 1 13 35 6  o 42.66587 1.271026  18.11642       1.051019  19.25235       1.735922  17.45904       1.320573  43.67231 1.987440  41.65943 1.584963  2.012886       2.542052 
1 1 1 13 35 7  o 12.92558 2.392075  1.793900       0.6227301 1.823344       0.9379023 1.770686       0.8327857 13.01358 3.519014  12.83759 3.241086  0.1759882      4.784151 
1 1 1 13 35 8  o 14.72777 2.431118  2.181818       0.6724559 2.957217       1.184418  1.812983       0.8168808 16.48356 3.685975  12.97198 3.170952  3.511576       4.862236 
1 1 1 13 35 9  o 37.30542 1.590775  14.37801       1.172741  16.08469       1.612158  12.45991       1.709098  39.75762 2.027483  34.85321 2.451851  4.904404       3.181550 
1 1 1 13 35 10 o 35.81245 1.906439  13.21388       1.251877  13.12668       1.497205  13.41651       2.282311  35.85826 2.087671  35.76664 3.190558  0.9162140E-01  3.812877 
1 1 1 13 35 11 o 28.43525 2.262073  8.662032       1.100222  8.699545       1.269604  8.548906       2.204739  29.03983 2.185970  27.83067 3.960989  1.209162       4.524146 
1 1 1 13 35 12 o 36.16525 3.451463  0.000000       0.000000  ?              ?         14.60816       2.496461  ?        ?         36.16525 3.451463  ?              ?        
1 1 1 13 35 13 o 16.97630 6.475533  4.472578       3.060434  4.472578       3.060434  ?              ?         16.97630 6.475533  ?        ?         ?              ?        
1 1 1 13 36 0  o 24.42450 1.870775  6.384014       0.8502725 6.873434       1.081236  5.590863       1.376444  25.90690 2.114149  22.94209 3.087000  0.000000       0.000000 
1 1 1 13 36 1  o 88.64163 1.022867  78.76700       1.792299  79.74788       2.760317  78.05200       2.356661  89.09122 1.549152  88.19203 1.336096  0.8991928      2.045733 
1 1 1 13 36 2  o 82.89212 1.045886  69.01604       1.733840  69.73132       2.465370  68.31602       2.438886  83.31694 1.479513  82.46729 1.478699  0.8496475      2.091772 
1 1 1 13 36 3  o 137.7062 1.825719  193.9847       4.916020  184.8060       7.710749  200.2708       6.381082  134.7072 2.862041  140.7052 2.267536  -5.997986      3.651438 
1 1 1 13 36 4  o 83.64563 1.170455  69.73243       1.842803  72.39040       3.230174  68.44995       2.243763  84.73103 1.906134  82.56023 1.358864  2.170792       2.340910 
1 1 1 13 36 5  o 71.32188 1.109979  51.52967       1.493469  50.16690       2.564655  52.22890       1.837089  70.52613 1.818230  72.11763 1.273676  -1.591499      2.219957 
1 1 1 13 36 6  o 26.37496 1.326714  7.016940       0.6913632 7.188133       1.069310  6.893973       0.9062650 26.62767 2.007893  26.12225 1.734661  0.5054188      2.653428 
1 1 1 13 36 7  o 24.03660 1.617566  6.189566       0.7251249 4.932480       1.193769  6.924580       0.9128217 21.90709 2.724620  26.16611 1.744282  -4.259024      3.235131 
1 1 1 13 36 8  o 28.12683 1.398345  7.581625       0.6923617 9.037248       1.402725  7.112776       0.7960939 29.71090 2.360624  26.54275 1.499645  3.168148       2.796691 
1 1 1 13 36 9  o 20.28897 3.048535  5.030305       1.095930  5.643472       1.286475  3.408008       2.092558  23.36204 2.753345  17.21590 5.439977  6.146141       6.097069 
1 1 1 13 36 10 o 15.02811 3.372458  2.697429       1.119410  3.014017       1.307164  1.826686       2.167845  16.26104 4.033687  13.79519 5.405854  2.465855       6.744915 
1 1 1 13 36 11 o 40.73700 1.764053  16.85136       1.354486  15.76850       1.638381  19.18951       2.407503  39.02244 2.099281  42.45157 2.835587  -3.429131      3.528107 
1 1 1 13 36 12 o 15.55489 4.181974  3.192778       1.764734  2.831049       3.145399  3.358951       2.131887  15.17230 6.300837  15.93747 5.500463  -0.7651730     8.363949 
1 1 1 13 37 0  o 24.28106 1.768354  5.851555       0.7644156 5.506577       0.8972699 6.764672       1.459790  23.17048 1.963352  25.39164 2.941692  0.000000       0.000000 
1 1 1 13 37 1  o 63.01880 0.8240517 39.81812       1.037725  39.39519       1.434830  40.28197       1.502648  62.67154 1.144722  63.36606 1.185688  -0.6945267     1.648103 
1 1 1 13 37 2  o 57.16948 0.9376832 32.68139       1.025468  32.35381       1.273086  33.28661       1.730459  56.79679 1.120737  57.54216 1.503644  -0.7453690     1.875366 
1 1 1 13 37 3  o 51.68507 0.8661473 26.68810       0.8812893 26.11186       1.143453  27.53124       1.383139  51.01737 1.120651  52.35277 1.320980  -1.335403      1.732295 
1 1 1 13 37 4  o 26.96486 1.391653  7.400514       0.7431583 7.689774       0.9961444 7.037452       1.116009  27.58825 1.805378  26.34147 2.118351  1.246788       2.783307 
1 1 1 13 37 5  o 19.76011 1.630473  3.981323       0.6430259 3.893226       0.9336566 4.060817       0.8868963 19.53874 2.389245  19.98148 2.219295  -0.4427452     3.260945 
1 1 1 13 37 6  o 21.63118 1.790229  4.406754       0.7404873 6.299238       1.299946  3.497728       0.9009436 24.77096 2.623933  18.49140 2.436115  6.279552       3.580458 
1 1 1 13 37 7  o 37.93598 1.193888  14.17922       0.8590779 15.78183       1.504396  13.40374       1.046483  39.42093 1.908118  36.45103 1.435465  2.969902       2.387776 
1 1 1 13 37 8  o 30.58722 1.918832  9.771283       1.095763  9.991829       1.340180  9.326515       1.903183  31.29538 2.141179  29.87906 3.184811  1.416328       3.837664 
1 1 1 13 37 9  o 41.10788 4.180637  18.65557       3.437142  18.65557       3.437142  ?              ?         41.10788 4.180637  ?        ?         ?              ?        
1 1 1 13 37 10 o 46.03727 2.814295  0.000000       0.000000  ?              ?         22.54946       2.591249  ?        ?         46.03727 2.814295  ?              ?        
1 1 1 13 37 11 o 23.07695 2.832195  6.371290       1.092461  6.525352       1.272697  5.939962       2.129514  24.72060 2.574162  21.43330 5.045691  3.287300       5.664390 
1 1 1 13 37 12 o 13.10536 5.891809  1.230193       3.231256  1.230193       3.231256  ?              ?         13.10536 5.891809  ?        ?         ?              ?        
1 1 1 13 38 0  o 6.219620 2.826710  0.1867878      0.7324740 0.4277998      0.8355989 -0.6128498     1.522037  6.231527 3.759791  6.207714 4.221982  0.000000       0.000000 
1 1 1 13 38 1  f 55.01082 0.8915429 30.18091       0.9467800 29.53191       1.186357  31.31928       1.571203  54.23779 1.093663  55.78386 1.408295  -1.546074      1.783086 
1 1 1 13 38 2  o 38.94030 0.9309140 15.47666       0.7120504 16.76838       0.9483867 13.80774       1.078003  40.85545 1.160661  37.02515 1.455771  3.830292       1.861828 
1 1 1 13 38 3  o 28.53374 1.240848  8.234098       0.7057568 8.160265       1.038768  8.297402       0.9618461 28.40189 1.828695  28.66559 1.677702  -0.2636967     2.481695 
1 1 1 13 38 4  o 36.93076 1.059054  13.69156       0.7802843 14.60812       1.154398  12.92056       1.058771  38.05996 1.516551  35.80155 1.478666  2.258411       2.118108 
1 1 1 13 38 5  o 43.20819 1.450229  19.04965       1.246537  19.66957       1.695364  18.32013       1.839140  44.01893 1.925722  42.39745 2.168928  1.621483       2.900457 
1 1 1 13 38 6  o 18.27002 2.085967  3.291575       0.7226489 4.692422       1.199345  2.493117       0.9054713 21.30430 2.814795  15.23573 3.079280  6.068575       4.171935 
1 1 1 13 38 7  o 9.270041 2.737333  -0.2478291     0.8559017 -1.011393      1.052136  1.246107       1.471686  6.623882 3.108649  11.91620 4.506470  -5.292318      5.474667 
1 1 1 13 38 8  o 22.44918 2.496496  4.994784       1.033713  4.399410       1.216446  6.542033       1.961002  20.45008 2.974184  24.44827 4.010511  -3.998192      4.992992 
1 1 1 13 38 9  o 12.46054 3.184425  1.597665       0.9581129 1.438714       1.148327  1.961835       1.738147  11.57037 4.032699  13.35072 4.929461  -1.780350      6.368850 
1 1 1 13 38 10 o 44.78237 2.818426  0.000000       0.000000  ?              ?         21.77285       2.524316  ?        ?         44.78237 2.818426  ?              ?        
1 1 1 13 38 11 o 33.48242 3.692474  16.32860       2.050026  8.024568       3.297127  21.56200       2.617478  22.54401 6.771793  44.42084 2.946228  -21.87683      7.384947 
1 1 1 13 39 0  o 10.33224 3.386370  1.512503       0.7094134 1.385706       0.8328547 1.847690       1.354124  9.740931 4.193399  10.92355 5.318404  0.000000       0.000000 
1 1 1 13 39 1  o 25.80632 1.059657  6.701829       0.5451744 6.550737       0.7385013 6.882780       0.8081887 25.49444 1.448358  26.11821 1.547175  -0.6237774     2.119313 
1 1 1 13 39 2  o 43.47377 0.8719044 19.01299       0.7476767 19.02132       0.9798415 19.00139       1.156805  43.50636 1.126090  43.44118 1.331462  0.6518173E-01  1.743809 
1 1 1 13 39 3  o 32.76338 1.190767  10.85574       0.7801217 10.56877       1.093547  11.15313       1.113233  32.32087 1.691705  33.20589 1.676259  -0.8850174     2.381535 
1 1 1 13 39 4  o 20.44132 2.028679  3.856936       0.7586201 6.614377       1.352236  2.590478       0.9164205 25.33631 2.668573  15.54633 3.056285  9.789981       4.057359 
1 1 1 13 39 5  o 19.84454 2.004845  3.929595       0.7625048 4.573658       1.314306  3.602831       0.9361580 20.95403 3.136165  18.73504 2.498415  2.218998       4.009689 
1 1 1 13 39 6  o 15.42196 2.848739  2.444443       0.8836204 1.702876       1.110248  3.725808       1.459424  12.56872 3.961297  18.27520 4.095044  -5.706484      5.697478 
1 1 1 13 39 7  o 8.712110 2.759200  -0.4487924     0.9434084 -0.7835721     1.165226  0.1882387      1.607352  7.312725 3.380074  10.11149 4.362091  -2.798769      5.518400 
1 1 1 13 39 8  o 36.09077 1.766931  13.50027       1.159911  13.30041       1.377297  13.98779       2.151091  35.97322 1.914337  36.20831 2.970438  -0.2350883     3.533863 
1 1 1 13 39 9  o 20.06835 3.055214  5.285785       1.147062  6.080869       1.395025  3.626166       2.015486  23.65954 2.948123  16.47716 5.352188  7.182379       6.110429 
1 1 1 13 39 10 o 14.93613 4.220197  2.355369       1.721934  4.842713       3.347172  1.460167       2.008031  17.55752 6.750481  12.31474 5.066681  5.242781       8.440393 
1 1 1 13 40 0  o 33.67940 1.818144  11.68604       1.208993  12.49017       1.736785  10.93007       1.683985  34.84194 2.518753  32.51685 2.622685  0.000000       0.000000 
1 1 1 13 40 1  o 41.99370 0.8217638 17.79129       0.6880094 18.95357       0.9591460 16.55940       0.9874558 43.42252 1.104434  40.56488 1.217132  2.857647       1.643528 
1 1 1 13 40 2  o 57.59202 0.9835726 33.40112       1.130422  34.03543       1.661127  32.85400       1.542744  58.08732 1.429854  57.09672 1.350991  0.9906006      1.967145 
1 1 1 13 40 3  o 51.84712 1.135556  27.07424       1.105707  27.47014       1.935020  26.88230       1.347341  52.03199 1.859453  51.66226 1.303990  0.3697319      2.271113 
1 1 1 13 40 4  o 54.68431 1.137478  29.68428       1.148702  31.73264       2.100036  28.80975       1.372178  55.89099 1.878689  53.47764 1.282945  2.413353       2.274955 
1 1 1 13 40 5  o 36.33543 1.564124  13.43285       1.130043  12.53507       1.502698  14.60139       1.714389  34.97633 2.148165  37.69454 2.274055  -2.718212      3.128248 
1 1 1 13 40 6  o 12.22981 3.109725  1.495863       0.9896267 0.9733665      1.396105  2.023539       1.403007  10.98913 4.329058  13.47048 4.465513  -2.481348      6.219449 
1 1 1 13 40 7  o 11.94716 2.882566  1.506311       0.9343777 2.425042       1.195531  0.6427334E-01  1.497805  14.42765 4.004327  9.466661 4.147542  4.960991       5.765131 
1 1 1 13 40 8  o 54.75776 2.281626  0.000000       0.000000  ?              ?         31.52720       2.498734  ?        ?         54.75776 2.281626  ?              ?        
1 1 1 13 40 9  o 31.29552 3.691508  14.73200       1.931293  6.557559       3.266148  19.12672       2.394816  20.48589 6.813328  42.10516 2.843851  -21.61927      7.383017 
1 1 1 13 41 0  o 14.82153 4.344176  2.680785       0.8498695 2.613266       0.8793259 3.638207       3.311244  15.03158 3.353548  14.61147 8.015060  0.000000       0.000000 
1 1 1 13 41 1  o 28.66049 1.173312  8.317994       0.6719486 8.283167       0.9299202 8.356049       0.9720361 28.60505 1.625447  28.71593 1.692503  -0.1108761     2.346624 
1 1 1 13 41 2  o 25.76798 1.188332  6.544939       0.6030708 5.672490       0.7749982 7.884184       0.9601982 23.66072 1.637732  27.87524 1.722314  -4.214525      2.376664 
1 1 1 13 41 3  o 21.49084 1.914641  4.769859       0.8163857 5.071743       1.249302  4.544869       1.078521  22.04035 2.834126  20.94134 2.575100  1.099007       3.829283 
1 1 1 13 41 4  o 12.32750 2.912347  1.638975       0.8926750 2.232503       1.156205  0.7630207      1.404607  14.05700 3.949863  10.59800 4.280845  3.459007       5.824693 
1 1 1 13 41 5  o 17.39444 2.726281  3.478141       0.9409659 4.078896       1.260453  2.721850       1.414238  19.51785 3.228975  15.27104 4.393649  4.246807       5.452562 
1 1 1 13 41 6  o 11.28010 3.014403  1.257431       0.9328121 1.445531       1.211965  0.9840609      1.461073  11.61533 4.133489  10.94488 4.388710  0.6704473      6.028806 
1 1 1 13 41 7  o 29.25377 1.915370  8.855147       1.075044  7.970435       1.319675  10.60052       1.853573  27.39375 2.408715  31.11379 2.978700  -3.720034      3.830739 
1 1 1 13 41 8  o 20.31523 3.595062  5.944516       1.615783  2.934518       2.769691  7.497419       1.989392  15.08263 6.044734  25.54783 3.893467  -10.46520      7.190124 
1 1 1 13 42 0  o 7.891823 3.875395  -0.1818902     0.8279136 -0.2758061     0.8540711 1.281268       3.371086  4.747032 3.204743  11.03661 7.057220  0.000000       0.000000 
1 1 1 13 42 1  o 23.83835 1.921622  6.027600       0.8806883 5.606817       1.427287  6.286305       1.119138  22.99726 3.103167  24.67944 2.267350  -1.682178      3.843244 
1 1 1 13 42 2  o 23.89511 1.848091  5.978442       0.8745841 5.825594       1.321128  6.097682       1.166881  23.54565 2.805461  24.24456 2.406480  -0.6989059     3.696182 
1 1 1 13 42 3  o 44.47798 1.378418  20.27515       1.222080  19.87309       1.655062  20.75715       1.812167  44.03498 1.879258  44.92098 2.017061  -0.8860016     2.756837 
1 1 1 13 42 4  o 38.87991 2.230624  0.000000       0.000000  ?              ?         15.72581       1.734529  ?        ?         38.87991 2.230624  ?              ?        
1 1 1 13 42 5  o 47.28962 2.124881  0.000000       0.000000  ?              ?         23.21980       2.009696  ?        ?         47.28962 2.124881  ?              ?        
1 1 1 13 42 6  o 16.19513 3.679347  3.518810       1.326649  3.232010       2.377033  3.648561       1.598823  15.39471 5.748535  16.99555 4.593987  -1.600842      7.358694 
1 1 1 13 42 7  o 14.38838 5.916941  2.533701       2.737199  2.533701       2.737199  ?              ?         14.38838 5.916941  ?        ?         ?              ?        
1 1 1 13 43 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 13 43 1  o 23.01174 3.345405  6.001888       1.056564  6.824722       2.898711  5.875820       1.134620  22.32685 6.247836  23.69662 2.394054  -1.369766      6.690811 
1 1 1 13 43 2  o 19.50074 3.538929  4.896246       1.130852  4.017605       3.056693  5.035575       1.217216  17.23905 6.501930  21.76243 2.796600  -4.523382      7.077858 
1 1 1 13 43 3  o 17.18685 6.389209  4.206349       2.929916  4.206349       2.929916  ?              ?         17.18685 6.389209  ?        ?         ?              ?        
1 1 1 13 43 4  o 17.38569 4.017890  0.000000       0.000000  ?              ?         3.651433       1.370111  ?        ?         17.38569 4.017890  ?              ?        
1 1 1 13 43 5  o 20.85908 3.365958  5.897391       1.256753  4.242578       2.582892  6.410687       1.438521  17.37551 6.048822  24.34266 2.954733  -6.967148      6.731916 
1 1 1 13 43 6  o 17.93001 3.475111  4.548705       1.285100  3.152853       2.536436  5.030765       1.490579  15.12872 5.863925  20.73131 3.730947  -5.602590      6.950222 
1 1 1 13 44 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 13 44 1  o 23.75981 5.546780  7.532613       2.590442  7.532613       2.590442  ?              ?         23.75981 5.546780  ?        ?         ?              ?        
1 1 1 13 44 2  o 9.387276 2.985953  -0.6766643E-01 1.111660  -2.724933      2.550690  0.5554211      1.235136  9.256309 4.478702  9.518244 3.950304  -0.2619352     5.971907 
1 1 1 13 44 3  o 37.59872 2.291139  17.21095       1.442757  11.78961       2.625438  19.55639       1.726872  31.80228 4.127752  43.39517 1.989705  -11.59289      4.582277 
1 1 1 13 44 4  o 20.15059 3.004133  6.493670       1.246430  1.354994       2.470852  8.247676       1.443565  12.56962 5.415254  27.73156 2.602749  -15.16193      6.008267 
1 1 1 13 45 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 13 45 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 13 45 2  o 12.74056 5.451427  1.533360       2.473566  1.533360       2.473566  ?              ?         12.74056 5.451427  ?        ?         ?              ?        
1 1 1 14 0  0  o 589.0462 10.64342  3478.394       125.2979  3478.394       125.2979  3478.394       125.2979  589.0462 10.64342  589.0462 10.64342  0.000000       0.000000 
1 1 1 14 0  1  o 600.6051 8.875909  3643.584       92.94330  3592.604       182.8721  3661.339       107.9212  596.9525 15.33958  604.2577 8.934440  0.000000       0.000000 
1 1 1 14 0  2  o 323.3334 5.872470  1033.363       37.45831  1149.449       58.74146  953.8082       48.62817  338.3763 8.692615  308.2906 7.898231  0.000000       0.000000 
1 1 1 14 0  3  o 100.8715 1.912786  101.5927       3.841170  106.8960       5.705727  97.19695       5.194642  103.2694 2.766940  98.47363 2.641788  0.000000       0.000000 
1 1 1 14 0  4  f 57.11128 1.324245  32.37021       1.499396  35.91961       2.283578  29.68030       1.987958  59.83812 1.912423  54.38445 1.832249  0.000000       0.000000 
1 1 1 14 0  5  o 95.65271 2.262169  91.84175       4.316807  91.00340       6.114948  92.67461       6.094875  95.21384 3.219231  96.09158 3.179023  0.000000       0.000000 
1 1 1 14 0  6  o 33.72675 1.464747  11.43680       0.9537477 11.21506       1.210982  11.79903       1.547765  33.33667 1.827843  34.11683 2.289308  0.000000       0.000000 
1 1 1 14 0  7  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 14 0  8  o 245.1652 3.178792  602.7012       15.57328  598.2018       21.83784  607.3574       22.21487  244.2366 4.473985  246.0938 4.516895  0.000000       0.000000 
1 1 1 14 0  9  o 112.2971 1.663441  126.3849       3.730957  127.3540       5.217612  125.3709       5.337157  112.7418 2.316144  111.8525 2.388226  0.000000       0.000000 
1 1 1 14 0  10 o 30.85118 2.111124  10.21794       1.112866  10.72170       1.311750  8.924121       2.102194  32.54468 2.031631  29.15767 3.701331  0.000000       0.000000 
1 1 1 14 0  11 o 137.0958 2.488406  191.9444       6.368175  198.0956       7.806124  179.7054       11.01102  140.5554 2.779309  133.6361 4.128451  0.000000       0.000000 
1 1 1 14 0  12 o 116.7758 2.348526  137.1028       5.096818  136.9924       9.035888  137.1543       6.172491  116.6306 3.883164  116.9210 2.642601  0.000000       0.000000 
1 1 1 14 0  13 o 116.7530 2.467131  135.7576       4.971700  134.3875       5.725631  139.9569       10.02363  115.7434 2.475939  117.7627 4.268099  0.000000       0.000000 
1 1 1 14 0  14 o 57.47787 2.061105  31.67978       2.043835  30.07569       2.337010  36.89693       4.214674  54.66566 2.144720  60.29008 3.520339  0.000000       0.000000 
1 1 1 14 0  15 o 13.08463 5.167680  2.084250       1.609747  1.812846       1.777099  3.325053       3.799754  11.06496 5.928102  15.10430 8.466244  0.000000       0.000000 
1 1 1 14 0  16 o 42.18543 2.991954  17.09238       1.727595  16.52464       1.855619  20.78613       4.733132  40.35548 2.315007  44.01538 5.517961  0.000000       0.000000 
1 1 1 14 0  17 o 11.27474 4.806338  1.578863       1.795827  2.157457       1.949498  -1.663198      4.614733  11.84651 6.247080  10.70298 7.305992  0.000000       0.000000 
1 1 1 14 0  18 o 42.30255 3.258358  20.35017       2.267565  21.89726       2.676585  16.41649       4.267985  46.12882 2.925400  38.47629 5.823198  0.000000       0.000000 
1 1 1 14 0  19 o 16.09043 8.998808  4.838470       4.279848  4.838470       4.279848  4.838470       4.279848  16.09043 8.998808  16.09043 8.998808  0.000000       0.000000 
1 1 1 14 0  20 f 7.927065 3.911497  -1.164201      2.066556  -1.319621      2.674639  -0.9339774     3.255270  7.412704 5.178215  8.441425 5.863902  0.000000       0.000000 
1 1 1 14 1  0  o 165.1581 2.483181  273.0018       8.198201  273.0018       8.198201  273.0018       8.198201  165.1581 2.483181  165.1581 2.483181  0.000000       0.000000 
1 1 1 14 1  1  o 231.7773 2.109519  536.8027       9.769101  551.5112       14.20041  523.5873       13.46046  234.7863 3.024114  228.7683 2.941941  6.018051       4.219038 
1 1 1 14 1  2  o 594.9651 6.222030  3524.314       73.55434  3803.889       111.9949  3312.250       97.53984  615.4614 9.098453  574.4688 8.489569  40.99261       12.44406 
1 1 1 14 1  3  o 492.9809 4.825362  2428.503       46.89893  2480.438       73.07897  2392.135       61.15325  497.3552 7.346758  488.6065 6.257925  8.748718       9.650724 
1 1 1 14 1  4  o 348.4285 3.401747  1216.064       23.47219  1213.593       35.77227  1217.933       31.10442  348.0824 5.138477  348.7745 4.459101  -0.6921082     6.803494 
1 1 1 14 1  5  o 221.3362 2.025708  489.6944       8.960001  502.3810       12.99056  478.1823       12.37458  224.0660 2.898825  218.6063 2.830334  5.459702       4.051417 
1 1 1 14 1  6  o 150.9216 1.540008  227.6052       4.601538  229.7944       7.040270  225.9726       6.079951  151.5496 2.322762  150.2936 2.022691  1.255920       3.080016 
1 1 1 14 1  7  o 187.2874 1.737218  351.0277       6.506798  348.8127       9.142352  353.3015       9.262836  186.6893 2.448548  187.8856 2.465020  -1.196350      3.474437 
1 1 1 14 1  8  o 140.1737 1.871966  196.3690       5.236606  191.4776       7.137787  202.0703       7.706190  138.2914 2.580705  142.0561 2.712376  -3.764679      3.743932 
1 1 1 14 1  9  o 59.86507 1.620439  39.61507       1.575051  29.48180       3.178717  42.91259       1.813303  54.23831 2.930325  65.49184 1.384373  -11.25354      3.240878 
1 1 1 14 1  10 o 26.26852 1.454917  6.956042       0.7589502 6.140549       1.089865  7.723823       1.057502  24.76119 2.200752  27.77586 1.903635  -3.014677      2.909835 
1 1 1 14 1  11 o 180.2208 1.715847  325.5127       6.183753  328.4453       8.834119  322.6954       8.658811  181.0142 2.440173  179.4275 2.412900  1.586731       3.431695 
1 1 1 14 1  12 o 116.0606 1.258740  134.9160       2.921755  135.8367       4.133225  133.9965       4.130748  116.4569 1.774573  115.6642 1.785663  0.7926712      2.517479 
1 1 1 14 1  13 o 104.8175 1.252035  109.9843       2.623347  107.6010       3.639376  112.5618       3.784844  103.6381 1.755810  105.9969 1.785355  -2.358887      2.504070 
1 1 1 14 1  14 o 16.67297 3.047642  2.897884       1.046774  3.838266       1.509513  2.026792       1.452837  19.10528 4.071311  14.24066 4.536180  4.864624       6.095285 
1 1 1 14 1  15 o 59.18904 1.388612  35.22893       1.640269  34.59821       2.387330  35.79292       2.257492  58.67690 2.034302  59.70119 1.890659  -1.024292      2.777225 
1 1 1 14 1  16 o 51.09129 2.720295  25.40551       1.979801  24.82742       2.137456  28.89628       5.252439  49.61656 2.153975  52.56602 4.996040  -2.949459      5.440591 
1 1 1 14 1  17 o 17.50979 4.677788  2.663760       1.615377  2.029788       5.128053  2.733600       1.702029  19.03388 7.983084  15.98570 4.878233  3.048179       9.355576 
1 1 1 14 1  18 o 36.24458 1.993438  13.55995       1.444762  13.52735       2.023040  13.59388       2.063979  36.21041 2.793450  36.27876 2.844612  -0.6834412E-01 3.986876 
1 1 1 14 1  19 o 43.98062 1.936089  20.18492       1.699565  20.53558       2.344336  19.79645       2.467485  44.44850 2.637137  43.51273 2.835360  0.9357681      3.872178 
1 1 1 14 1  20 o 15.73921 4.001728  3.523564       1.675436  2.343634       2.677064  4.283308       2.148146  13.96284 5.806600  17.51558 5.508057  -3.552740      8.003455 
1 1 1 14 2  0  o 202.9998 3.032184  412.8507       10.64626  412.8615       12.29364  412.8184       21.29041  203.0977 3.028041  202.9018 5.254287  0.000000       0.000000 
1 1 1 14 2  1  o 418.9504 3.788580  1757.709       31.74278  1767.794       45.17579  1747.875       44.61168  420.1351 5.376340  417.7657 5.339319  2.369476       7.577160 
1 1 1 14 2  2  o 234.3818 3.021131  525.4123       13.65539  464.7869       16.83335  642.0862       23.35233  215.5059 3.905543  253.2578 4.610387  -37.75192      6.042263 
1 1 1 14 2  3  o 175.3461 2.260306  307.6235       7.926674  307.4603       11.19053  307.7878       11.22959  175.2996 3.191830  175.3926 3.201273  -0.9307861E-01 4.520611 
1 1 1 14 2  4  o 407.3609 3.972200  1664.310       32.07755  1650.904       48.59780  1674.659       42.70110  405.8504 5.987156  408.8713 5.221825  -3.020905      7.944400 
1 1 1 14 2  5  o 172.3052 1.722407  297.8120       5.904945  288.5777       8.731282  305.5956       8.016178  169.8327 2.570554  174.7776 2.293251  -4.944962      3.444815 
1 1 1 14 2  6  o 41.74928 1.090945  17.56448       0.8753588 16.95529       1.442222  17.91980       1.101442  41.17040 1.751527  42.32816 1.301075  -1.157761      2.181890 
1 1 1 14 2  7  o 71.62675 0.9470266 51.18766       1.350216  52.59282       2.021705  50.05625       1.814107  72.51113 1.394065  70.74237 1.282193  1.768761       1.894053 
1 1 1 14 2  8  o 177.2678 1.658217  314.3553       5.876106  320.7020       8.471407  308.4700       8.157610  178.9895 2.366454  175.5461 2.323495  3.443359       3.316434 
1 1 1 14 2  9  o 140.3257 1.361863  197.0901       3.821993  196.1255       5.382049  198.0715       5.428478  139.9795 1.922442  140.6718 1.929484  -0.6922607     2.723727 
1 1 1 14 2  10 o 69.54409 1.063771  48.41410       1.471317  48.25002       2.198143  48.54730       1.980368  69.43462 1.582887  69.65356 1.421584  -0.2189331     2.127541 
1 1 1 14 2  11 o 29.73410 2.314262  9.686871       1.252183  11.71639       1.595332  6.430151       2.020899  34.19173 2.332921  25.27647 3.997588  8.915260       4.628523 
1 1 1 14 2  12 o 90.50632 1.162899  81.67867       2.100019  87.15503       3.102897  77.05015       2.852613  93.29237 1.662996  87.72026 1.625972  5.572113       2.325799 
1 1 1 14 2  13 f 21.04098 2.404634  4.455434       1.011729  4.347202       1.416435  4.568170       1.445613  20.77988 3.408190  21.30208 3.393126  -0.5222034     4.809268 
1 1 1 14 2  14 o 91.08658 1.243666  83.00654       2.263172  86.85381       3.295236  79.57150       3.113692  93.07894 1.770130  89.09422 1.747415  3.984718       2.487332 
1 1 1 14 2  15 o 9.641417 3.005685  -0.5232292     1.152951  -1.182750      1.684580  0.5793767E-01  1.581349  8.971411 4.113400  10.31142 4.383663  -1.340011      6.011369 
1 1 1 14 2  16 o 38.07287 1.882938  14.67470       1.424003  14.59525       1.903908  14.77557       2.145327  37.98410 2.506191  38.16164 2.810842  -0.1775475     3.765877 
1 1 1 14 2  17 o 29.88512 2.153886  9.162990       1.276809  10.59499       1.819567  7.773880       1.792108  32.24006 2.821904  27.53019 3.254804  4.709867       4.307772 
1 1 1 14 2  18 o 17.19427 3.567156  3.354429       1.307226  3.466761       1.824638  3.235970       1.873734  17.47263 4.978883  16.91592 5.109710  0.5567055      7.134312 
1 1 1 14 2  19 o 14.41511 3.758688  1.847438       1.533578  3.639468       2.244902  0.2793436      2.099959  17.39444 5.648591  11.43578 4.960278  5.958662       7.517375 
1 1 1 14 2  20 o 12.93582 3.538305  1.913740       1.336071  2.648274       1.881680  1.166884       1.897397  14.26877 5.143154  11.60286 4.860696  2.665907       7.076609 
1 1 1 14 3  0  o 83.97777 1.587379  71.30882       2.548142  72.92699       3.193937  68.47540       4.226375  85.33176 1.873491  82.62379 2.563030  0.000000       0.000000 
1 1 1 14 3  1  o 212.7748 2.095715  451.1007       8.782530  463.2833       13.75029  442.7060       11.41415  215.1836 3.195013  210.3659 2.712927  4.817703       4.191429 
1 1 1 14 3  2  o 24.03524 1.820777  4.522846       0.6376630 4.051758       0.6817977 7.812187       1.801601  20.12752 1.693695  27.94296 3.223711  -7.815441      3.641554 
1 1 1 14 3  3  o 334.1674 3.685549  1125.437       23.48262  1142.570       29.22266  1094.206       39.45316  337.8543 4.324743  330.4805 5.969061  7.373810       7.371099 
1 1 1 14 3  4  o 100.7027 1.154354  101.4271       2.324684  101.5119       3.312491  101.3447       3.263262  100.7440 1.644013  100.6613 1.620912  0.8277130E-01  2.308709 
1 1 1 14 3  5  o 385.5898 3.771821  1488.109       28.73482  1502.247       44.31213  1477.851       37.74711  387.1049 5.723530  384.0747 4.914033  3.030212       7.543641 
1 1 1 14 3  6  o 145.6349 1.480832  212.5683       4.287664  208.6011       6.390224  215.8169       5.782558  144.3928 2.212792  146.8769 1.968505  -2.484085      2.961665 
1 1 1 14 3  7  o 110.2864 1.421848  121.3131       3.054648  120.0134       3.890535  123.4021       4.932360  109.5258 1.776082  111.0471 2.220842  -1.521301      2.843696 
1 1 1 14 3  8  o 170.6894 1.727555  290.8328       5.823920  286.4866       7.628738  296.9044       9.016694  169.1793 2.254631  172.1995 2.618095  -3.020233      3.455110 
1 1 1 14 3  9  o 129.0455 1.289037  166.6020       3.326089  163.8176       4.641991  169.5397       4.768146  127.9384 1.814151  130.1526 1.831752  -2.214211      2.578073 
1 1 1 14 3  10 o 168.3941 1.599458  283.9262       5.385351  279.7733       7.511590  288.3183       7.724966  167.1294 2.247238  169.6589 2.276617  -2.529480      3.198916 
1 1 1 14 3  11 o 35.37846 1.822181  13.07900       1.078170  11.58319       2.196081  13.55404       1.237587  33.96220 3.233125  36.79472 1.681746  -2.832516      3.644361 
1 1 1 14 3  12 o 76.41945 1.320332  58.02368       1.945943  56.74923       2.434492  60.27873       3.238364  75.28330 1.616887  77.55560 2.087769  -2.272301      2.640664 
1 1 1 14 3  13 o 64.75040 1.467702  42.57265       1.795647  43.75048       2.220300  40.34573       3.052963  66.08971 1.679762  63.41107 2.407279  2.678642       2.935404 
1 1 1 14 3  14 f 26.40321 2.177625  7.046706       1.136238  6.869413       1.734315  7.180030       1.503959  26.09503 3.323076  26.71138 2.815203  -0.6163521     4.355250 
1 1 1 14 3  15 o 47.72047 2.574837  23.05218       2.448893  24.03491       3.646071  22.24449       3.305444  48.62166 3.749430  46.81929 3.530003  1.802364       5.149674 
1 1 1 14 3  16 o 11.21820 3.138522  0.4098929      1.144224  1.652908       1.578395  -0.9668435     1.661127  13.34940 4.720505  9.086992 4.137404  4.262409       6.277044 
1 1 1 14 3  17 o 26.74911 2.497136  7.363695       1.332820  7.201251       1.815966  7.553377       1.962312  26.45201 3.432568  27.04622 3.627702  -0.5942116     4.994271 
1 1 1 14 3  18 o 35.03092 3.728965  13.24004       1.953509  14.66985       4.562748  12.91912       2.161652  34.79490 6.799141  35.26695 3.064700  -0.4720497     7.457930 
1 1 1 14 3  19 f 28.85567 2.824955  9.103233       1.626008  9.160360       2.227830  9.038112       2.378613  29.04911 3.834593  28.66224 4.149384  0.3868675      5.649910 
1 1 1 14 3  20 o 11.17356 3.377003  0.8534177      1.347349  1.242335       1.859473  0.4235182      1.954992  11.68583 4.848241  10.66130 4.702249  1.024526       6.754005 
1 1 1 14 4  0  o 386.2581 7.003242  1497.600       53.99331  1528.675       77.91454  1468.890       74.89132  390.1010 10.00103  382.4153 9.806173  0.000000       0.000000 
1 1 1 14 4  1  o 256.6270 2.509995  660.4194       12.85313  702.8522       18.02760  616.5496       18.33031  265.0357 3.400975  248.2182 3.692379  16.81755       5.019989 
1 1 1 14 4  2  o 102.1207 1.356567  104.4409       2.692798  104.8839       3.429893  103.7292       4.347618  102.4056 1.674661  101.8358 2.134621  0.5697708      2.713134 
1 1 1 14 4  3  o 117.8580 1.673077  138.9501       3.943624  139.6381       5.568532  138.2578       5.585762  118.1509 2.356535  117.5652 2.375602  0.5857010      3.346153 
1 1 1 14 4  4  o 171.8345 2.076595  296.3311       7.012450  290.6273       10.93421  300.3162       9.139549  170.4156 3.208103  173.2535 2.637624  -2.837906      4.153190 
1 1 1 14 4  5  o 69.93832 1.373757  52.31426       1.743436  58.52400       2.143883  40.18905       2.995773  76.49527 1.401318  63.38137 2.363292  13.11390       2.747515 
1 1 1 14 4  6  o 241.8544 2.390111  586.2124       11.45609  589.6946       15.23429  581.6805       17.37955  242.7030 3.138465  241.0058 3.605629  1.697159       4.780222 
1 1 1 14 4  7  o 109.9523 1.199075  120.8133       2.615170  121.9858       3.969511  119.9142       3.476206  110.4201 1.797458  109.4844 1.587534  0.9356918      2.398149 
1 1 1 14 4  8  o 235.9342 2.639164  556.8570       11.74372  554.3416       14.37218  561.9108       20.37164  235.2368 3.054832  236.6317 4.304504  -1.394882      5.278329 
1 1 1 14 4  9  o 201.3277 2.027369  406.2560       8.077139  406.8336       10.67995  405.4843       12.34591  201.5249 2.649783  201.1305 3.069128  0.3944550      4.054738 
1 1 1 14 4  10 o 113.4983 1.310826  129.3518       2.945583  126.0930       4.465006  131.8629       3.919473  112.2192 1.989412  114.7774 1.707423  -2.558189      2.621651 
1 1 1 14 4  11 o 53.01043 1.082371  28.17643       1.144908  27.27803       1.660289  28.99097       1.580915  52.20135 1.590274  53.81950 1.468719  -1.618145      2.164742 
1 1 1 14 4  12 o 97.54109 1.234311  95.24455       2.393066  94.92384       3.208382  95.64674       3.592754  97.36403 1.647622  97.71815 1.838325  -0.3541183     2.468622 
1 1 1 14 4  13 o 140.2641 1.441437  197.2278       4.043533  196.5748       5.733349  197.8741       5.703606  140.0316 2.047162  140.4966 2.029802  -0.4649811     2.882875 
1 1 1 14 4  14 o 183.2299 1.936675  337.1705       7.003782  341.1551       10.84591  334.3206       9.172701  184.0718 2.946110  182.3879 2.514613  1.683899       3.873350 
1 1 1 14 4  15 o 41.21280 1.596394  17.08114       1.315523  16.63807       1.838114  17.54641       1.883581  40.66488 2.260076  41.76072 2.255207  -1.095837      3.192789 
1 1 1 14 4  16 o 48.33637 1.517872  23.54616       1.458556  23.77131       2.190271  23.36676       1.955118  48.52166 2.257003  48.15107 2.030192  0.3705902      3.035744 
1 1 1 14 4  17 o 56.99941 1.993163  31.70943       1.961994  30.36996       2.242779  36.07670       4.049733  54.81585 2.045739  59.18297 3.421367  -4.367115      3.986326 
1 1 1 14 4  18 o 14.25459 4.288493  1.186330       1.755264  0.8214461E-03  4.383577  1.412704       1.915532  15.43775 6.903490  13.07144 5.089843  2.366308       8.576985 
1 1 1 14 4  19 o 17.76505 3.476969  3.711907       1.414233  5.716964       1.975346  1.603416       2.025657  22.25340 4.594988  13.27669 5.219515  8.976703       6.953938 
1 1 1 14 4  20 o 11.53807 3.679436  0.3738688      1.597753  0.1512836      1.855757  1.011588       3.141144  10.15729 4.518278  12.91886 5.808456  -2.761573      7.358872 
1 1 1 14 5  0  o 157.8586 2.375897  251.5942       6.573621  253.7944       7.660434  245.4485       12.80313  159.2431 2.406495  156.4742 4.097356  0.000000       0.000000 
1 1 1 14 5  1  f 278.2547 3.103569  767.5020       16.06209  754.9456       19.34806  795.3427       28.81002  274.6768 3.521969  281.8326 5.111194  -7.155762      6.207139 
1 1 1 14 5  2  o 236.3205 2.629953  559.2346       11.73825  559.9836       14.40520  557.7545       20.25043  236.5837 3.044420  236.0573 4.289303  0.5263977      5.259906 
1 1 1 14 5  3  f 165.4336 1.588276  275.3322       5.123068  281.0826       6.588372  266.5374       8.147779  167.6366 1.965075  163.2306 2.495788  4.406036       3.176552 
1 1 1 14 5  4  o 174.2579 1.615946  303.7766       5.631797  304.2042       7.979723  303.3522       7.949491  174.3800 2.288027  174.1358 2.282556  0.2442322      3.231892 
1 1 1 14 5  5  o 329.2448 3.852261  1092.393       25.12166  1134.239       33.66516  1039.811       37.73731  336.4577 5.002882  322.0319 5.859251  14.42581       7.704522 
1 1 1 14 5  6  o 235.2032 2.149859  553.7988       10.11305  552.6199       14.28306  554.9841       14.32104  234.9523 3.039566  235.4542 3.041153  -0.5019379     4.299718 
1 1 1 14 5  7  o 216.4985 1.989070  469.2933       8.612245  471.3152       12.24643  467.3148       12.11376  216.9590 2.822293  216.0381 2.803616  0.9208679      3.978140 
1 1 1 14 5  8  o 142.8784 1.479188  204.2666       4.194039  203.9123       5.591238  204.7223       6.341980  142.7443 1.958480  143.0125 2.217282  -0.2681274     2.958375 
1 1 1 14 5  9  o 43.35422 1.066368  18.73402       0.9128517 19.25163       1.416755  18.36659       1.193659  43.86249 1.614996  42.84594 1.392966  1.016552       2.132737 
1 1 1 14 5  10 o 103.8996 1.277257  107.6932       2.578173  109.6352       4.193447  106.5131       3.268992  104.6371 2.003805  103.1622 1.584395  1.474899       2.554514 
1 1 1 14 5  11 o 95.91343 1.341085  92.09888       2.568769  91.54017       3.533046  92.72548       3.741483  95.60860 1.847661  96.21826 1.944269  -0.6096649     2.682169 
1 1 1 14 5  12 o 106.6814 1.301042  114.0542       2.768013  114.7783       3.781000  113.2178       4.063355  107.0534 1.765941  106.3094 1.911099  0.7440262      2.602085 
1 1 1 14 5  13 o 20.95385 2.263972  4.433142       0.9454404 4.135462       1.362650  4.709461       1.312849  20.26661 3.361812  21.64109 3.033231  -1.374487      4.527943 
1 1 1 14 5  14 f 25.52922 3.305625  6.753030       1.357056  6.751165       1.531345  6.759851       2.928924  25.89324 2.957035  25.16519 5.913085  0.7280521      6.611250 
1 1 1 14 5  15 o 60.07367 1.361148  36.19256       1.633053  37.38267       2.387208  35.14573       2.238893  60.99566 1.956867  59.15167 1.892502  1.843990       2.722295 
1 1 1 14 5  16 o 29.53863 2.060423  8.890103       1.214010  9.358868       1.689110  8.389202       1.746045  30.36726 2.781136  28.71000 3.040832  1.657267       4.120846 
1 1 1 14 5  17 o 16.66862 4.122070  2.947850       1.615756  3.486659       1.804994  0.7748694      3.624820  17.80478 4.911921  15.53247 6.621092  2.272308       8.244140 
1 1 1 14 5  18 o 29.03792 2.653190  8.829586       1.531893  7.880784       2.041748  10.05160       2.317137  27.27802 3.742478  30.79781 3.761853  -3.519791      5.306381 
1 1 1 14 5  19 o 14.74388 4.292490  1.846338       1.832841  2.105812       3.713421  1.762768       2.107429  15.85416 6.727985  13.63359 5.332552  2.220578       8.584981 
1 1 1 14 5  20 o 10.21591 3.149533  -0.2276745     1.365248  1.535317       1.773317  -2.793390      2.139270  12.19992 4.855823  8.231900 4.012382  3.968022       6.299065 
1 1 1 14 6  0  o 115.0960 2.270300  132.4451       5.209726  125.1991       7.148135  140.6549       7.608749  111.7403 3.204365  118.4517 3.217000  0.000000       0.000000 
1 1 1 14 6  1  o 109.0556 1.757441  118.9499       3.833176  118.9499       3.833176  ?              ?         109.0556 1.757441  ?        ?         ?              ?        
1 1 1 14 6  2  o 199.7380 1.899104  393.0366       7.193440  380.6694       8.797861  417.9790       12.49432  195.0812 2.254923  204.3947 3.056420  -9.313507      3.798207 
1 1 1 14 6  3  o 235.6273 2.800632  541.5399       12.52143  513.1443       15.25930  600.0729       21.90838  226.4457 3.369306  244.8090 4.474586  -18.36333      5.601263 
1 1 1 14 6  4  o 386.1959 4.273720  1506.150       31.49302  1531.520       39.24499  1460.262       52.77960  390.9650 5.018991  381.4269 6.918705  9.538086       8.547441 
1 1 1 14 6  5  o 280.0867 2.944528  781.6402       16.42903  828.7055       24.59007  743.6918       22.08035  287.6531 4.274257  272.5204 4.051136  15.13266       5.889056 
1 1 1 14 6  6  o 51.60001 1.011462  26.90568       0.9946539 25.71366       1.665316  27.56673       1.240162  50.70039 1.642311  52.49962 1.181115  -1.799225      2.022923 
1 1 1 14 6  7  o 43.53658 1.034987  19.73081       0.8535320 16.25634       1.381915  21.87377       1.085286  40.30911 1.714148  46.76406 1.160385  -6.454945      2.069975 
1 1 1 14 6  8  o 115.1591 1.190305  132.6829       2.741226  133.4298       3.908124  131.9596       3.845982  115.4777 1.692155  114.8404 1.674490  0.6372757      2.380610 
1 1 1 14 6  9  o 42.90302 1.042490  18.53866       0.8846923 17.50081       1.332806  19.35612       1.182860  41.82052 1.593484  43.98552 1.344602  -2.165005      2.084981 
1 1 1 14 6  10 f 48.46910 1.292635  23.48860       1.207450  23.40367       1.515560  23.63619       1.997860  48.35675 1.567061  48.58146 2.056196  -0.2247047     2.585271 
1 1 1 14 6  11 o 140.4334 1.733929  198.7966       4.608783  194.3807       7.874540  201.0974       5.684003  139.1807 2.828891  141.6861 2.005845  -2.505341      3.467858 
1 1 1 14 6  12 o 93.63719 1.317734  87.71255       2.455383  88.95749       3.672461  86.70617       3.301896  94.22983 1.948672  93.04456 1.774363  1.185272       2.635467 
1 1 1 14 6  13 o 93.32319 1.193866  87.22346       2.227080  87.92602       3.208823  86.57052       3.093477  93.68327 1.712591  92.96310 1.663820  0.7201691      2.387732 
1 1 1 14 6  14 o 70.79567 1.907485  50.42381       2.699870  48.69401       3.805299  52.17725       3.831219  69.56708 2.734985  72.02426 2.659673  -2.457184      3.814971 
1 1 1 14 6  15 o 47.40302 1.470235  22.52410       1.388663  21.77540       1.872005  23.44020       2.070728  46.53879 2.011231  48.26724 2.145066  -1.728451      2.940469 
1 1 1 14 6  16 o 48.56525 1.455021  23.81367       1.407652  23.35722       2.074204  24.20338       1.916570  48.11404 2.155508  49.01646 1.955027  -0.9024200     2.910042 
1 1 1 14 6  17 o 14.11999 3.414981  1.941388       1.239703  0.6464463      1.896381  2.907764       1.638224  11.92168 4.917559  16.31829 4.739830  -4.396619      6.829962 
1 1 1 14 6  18 o 17.65686 3.812176  3.403510       1.499891  4.888281       2.296625  2.299227       1.980618  20.45304 5.495851  14.86069 5.284542  5.592346       7.624352 
1 1 1 14 6  19 o 12.72814 3.675596  1.236213       1.482171  1.356817       2.069289  1.109147       2.123994  12.87615 5.198043  12.58012 5.198112  0.2960358      7.351191 
1 1 1 14 6  20 o 24.55589 3.142799  7.286979       1.464940  7.599788       1.898234  6.826312       2.303581  25.97265 3.654294  23.13914 5.114185  2.833517       6.285599 
1 1 1 14 7  0  o 91.98216 1.988153  84.73436       3.653689  84.73436       3.653689  84.73436       3.653689  91.98216 1.988153  91.98216 1.988153  0.000000       0.000000 
1 1 1 14 7  1  o 156.1089 1.872022  242.5715       5.692889  238.5390       7.240978  249.0987       9.212293  154.4247 2.344502  157.7931 2.919105  -3.368469      3.744043 
1 1 1 14 7  2  o 115.4809 1.402400  135.1947       3.068089  139.2707       3.806197  127.6331       5.184247  118.0042 1.612738  112.9577 2.294773  5.046440       2.804801 
1 1 1 14 7  3  o 352.0934 3.902758  1243.804       25.94043  1246.691       31.82925  1238.094       44.76511  352.8293 4.510573  351.3576 6.370306  1.471771       7.805516 
1 1 1 14 7  4  f 78.75871 1.037467  61.51022       1.616255  58.68769       2.113641  65.48460       2.508106  76.60232 1.379619  80.91512 1.549838  -4.312798      2.074933 
1 1 1 14 7  5  o 232.9229 2.298573  543.6294       10.61225  547.3154       14.12281  538.8489       16.08363  233.8467 3.019672  231.9991 3.466313  1.847595       4.597145 
1 1 1 14 7  6  o 136.9598 1.536040  187.7231       4.206675  189.6927       5.910327  185.7008       5.988721  137.6890 2.146260  136.2306 2.198009  1.458389       3.072080 
1 1 1 14 7  7  o 117.3289 1.178287  137.7160       2.764335  138.2726       3.954525  137.1842       3.865709  117.5601 1.681916  117.0976 1.650635  0.4625168      2.356573 
1 1 1 14 7  8  o 107.9472 1.253172  116.6016       2.704848  116.8824       3.870992  116.3336       3.781058  108.0734 1.790910  107.8209 1.753397  0.2524185      2.506343 
1 1 1 14 7  9  o 77.55302 1.172006  59.82496       1.737701  61.42054       2.942589  58.97058       2.153253  78.33407 1.878231  76.77198 1.402369  1.562088       2.344012 
1 1 1 14 7  10 o 112.6486 1.201496  127.0282       2.706889  126.0023       3.818460  128.0647       3.837854  112.1912 1.701765  113.1060 1.696574  -0.9148331     2.402991 
1 1 1 14 7  11 o 137.6499 1.698943  190.6738       4.440025  187.7243       7.551236  192.2324       5.489165  136.7755 2.760449  138.5242 1.981302  -1.748672      3.397887 
1 1 1 14 7  12 o 155.0665 1.738879  241.1867       5.392475  241.8121       7.675235  240.5771       7.577919  155.2626 2.471695  154.8705 2.446535  0.3921204      3.477759 
1 1 1 14 7  13 o 121.2856 1.348093  147.4245       3.269715  144.3295       4.599735  150.5858       4.648807  119.9975 1.916597  122.5737 1.896332  -2.576172      2.696186 
1 1 1 14 7  14 o 43.28144 2.036572  18.04331       1.554539  17.17929       1.793442  20.65381       3.117357  41.35975 2.168101  45.20313 3.448165  -3.843384      4.073144 
1 1 1 14 7  15 o 53.60979 1.423515  29.23468       1.508653  25.87480       2.220999  32.11303       2.055693  50.68856 2.190829  56.53101 1.818200  -5.842449      2.847030 
1 1 1 14 7  16 f 13.24876 3.351804  1.443602       1.159525  2.400168       1.719937  0.6466051      1.569941  15.27583 4.942624  11.22169 4.528668  4.054134       6.703608 
1 1 1 14 7  17 o 24.07052 2.714699  6.145709       1.272191  5.488511       1.787270  6.820675       1.811269  22.52549 4.120522  25.61555 3.535486  -3.090067      5.429398 
1 1 1 14 7  18 o 12.31191 3.524584  0.7766616      1.424296  1.894713       1.931837  -0.5548713     2.108218  13.99657 5.191075  10.62725 4.769015  3.369325       7.049168 
1 1 1 14 7  19 o 19.47184 3.858011  4.734977       1.561515  5.065181       2.015985  4.239767       2.468827  20.59548 4.948544  18.34819 5.920213  2.247295       7.716023 
1 1 1 14 7  20 o 21.11212 3.577024  6.449770       1.789585  1.861368       2.915192  9.224627       2.267027  13.89375 5.930605  28.33048 4.001039  -14.43673      7.154047 
1 1 1 14 8  0  o 42.75957 2.179333  18.42834       1.853477  18.42834       1.853477  18.42834       1.853477  42.75957 2.179333  42.75957 2.179333  0.000000       0.000000 
1 1 1 14 8  1  o 246.1507 2.885161  608.2466       14.00285  617.3472       18.39975  595.7217       21.58564  248.3658 3.704163  243.9355 4.424455  4.430267       5.770323 
1 1 1 14 8  2  o 268.7243 3.452005  722.6960       18.55275  722.6960       18.55275  ?              ?         268.7243 3.452005  ?        ?         ?              ?        
1 1 1 14 8  3  o 215.9001 2.039028  468.0214       8.556374  473.3195       10.91740  459.5850       13.77633  217.5062 2.509676  214.2939 3.214353  3.212326       4.078056 
1 1 1 14 8  4  o 255.8597 2.854621  661.1609       13.93987  675.1445       17.39489  636.0619       23.30462  259.7236 3.348731  251.9958 4.624008  7.727768       5.709242 
1 1 1 14 8  5  o 91.41586 0.9811483 83.58612       1.793787  84.52268       2.540388  82.65482       2.533224  91.92665 1.381747  90.90508 1.393335  1.021576       1.962297 
1 1 1 14 8  6  o 120.8300 1.392222  146.0758       3.363812  149.8872       4.773325  142.3156       4.741136  122.3963 1.949946  119.2636 1.987671  3.132706       2.784444 
1 1 1 14 8  7  o 212.1370 2.255351  450.8524       9.568536  450.0800       13.58208  451.6135       13.48238  211.9548 3.204003  212.3192 3.175027  -0.3643188     4.510702 
1 1 1 14 8  8  o 66.60191 0.9192845 44.26402       1.218381  45.45952       1.826993  43.30652       1.635044  67.40855 1.355164  65.79528 1.242524  1.613274       1.838569 
1 1 1 14 8  9  o 94.57246 1.147056  89.20758       2.147196  91.55624       3.300528  87.48414       2.827291  95.64330 1.725436  93.50163 1.511894  2.141663       2.294113 
1 1 1 14 8  10 o 47.76238 1.140211  22.77466       1.087676  21.64324       1.491637  24.05929       1.589428  46.49928 1.603936  49.02548 1.621022  -2.526199      2.280422 
1 1 1 14 8  11 f 74.06587 1.189841  54.59414       1.721648  56.48969       2.768483  53.39882       2.198456  75.09752 1.843259  73.03423 1.505086  2.063293       2.379682 
1 1 1 14 8  12 f 101.2043 1.273317  101.9154       2.538574  106.4902       3.986016  98.79369       3.292697  103.0884 1.933300  99.32017 1.657618  3.768234       2.546634 
1 1 1 14 8  13 o 73.27757 1.183277  53.81902       1.733135  52.77453       2.478400  54.81860       2.424535  72.57877 1.707386  73.97637 1.638723  -1.397606      2.366554 
1 1 1 14 8  14 o 16.31880 3.167664  2.755734       1.065092  3.322542       1.603826  2.308534       1.424590  17.70123 4.515124  14.93637 4.444100  2.764855       6.335327 
1 1 1 14 8  15 o 19.26344 2.834204  3.900496       1.078652  2.744178       1.496679  5.150186       1.555935  16.05645 4.488223  22.47044 3.462182  -6.413994      5.668408 
1 1 1 14 8  16 o 30.56767 1.951866  9.514646       1.186281  10.73476       1.683440  8.311164       1.671929  32.54825 2.586068  28.58708 2.924273  3.961168       3.903732 
1 1 1 14 8  17 o 17.59260 4.345496  3.136396       1.628621  3.460384       3.664376  3.056644       1.818053  18.55768 7.083687  16.62751 5.035346  1.930170       8.690991 
1 1 1 14 8  18 o 41.26981 2.098025  17.77456       1.718880  18.86587       2.344781  16.50687       2.527181  42.75610 2.742043  39.78351 3.176167  2.972588       4.196050 
1 1 1 14 8  19 o 27.14576 2.988518  8.370893       1.562141  8.755776       2.088852  7.882484       2.353075  28.32721 3.687007  25.96431 4.704353  2.362898       5.977036 
1 1 1 14 8  20 o 22.02523 4.157772  6.778236       1.855312  6.411286       2.968907  7.013355       2.376492  20.75736 6.465018  23.29311 5.229895  -2.535757      8.315543 
1 1 1 14 9  0  o 45.92155 1.613397  21.25533       1.466682  21.33004       1.980657  21.16463       2.182388  46.02930 2.161721  45.81380 2.395656  0.000000       0.000000 
1 1 1 14 9  1  o 233.7645 3.011255  541.2029       13.95776  504.8281       18.34997  591.1422       21.50089  224.5565 4.085825  242.9726 4.424551  -18.41614      6.022509 
1 1 1 14 9  2  o 385.4220 4.010564  1498.920       27.04573  1509.539       31.45457  1468.802       52.97137  388.2872 4.050426  382.5569 6.923333  5.730316       8.021128 
1 1 1 14 9  3  f 182.8625 1.955677  332.5016       7.120616  356.0431       10.70020  313.7901       9.539584  188.6330 2.836249  177.0921 2.693397  11.54091       3.911354 
1 1 1 14 9  4  o 207.1370 1.964043  429.6517       7.880246  430.5931       9.977597  428.0908       12.84741  207.4560 2.404751  206.8181 3.105968  0.6378937      3.928086 
1 1 1 14 9  5  o 133.1974 1.279550  177.4814       3.408585  177.0842       4.802918  177.8846       4.838209  133.0473 1.804966  133.3474 1.814137  -0.3000641     2.559101 
1 1 1 14 9  6  o 241.5424 2.209803  584.0394       10.67131  574.6364       14.85083  594.0778       15.34429  239.5362 3.099914  243.5486 3.150150  -4.012405      4.419605 
1 1 1 14 9  7  o 130.5989 1.359846  171.0043       3.539904  175.1370       4.846290  166.2772       5.183017  132.2979 1.831582  128.8999 2.010482  3.398041       2.719693 
1 1 1 14 9  8  o 153.0686 1.589353  234.0054       4.789409  237.9257       7.492349  231.2966       6.228041  154.1334 2.430476  152.0038 2.048647  2.129608       3.178705 
1 1 1 14 9  9  o 129.2809 1.294166  167.2598       3.344332  168.7388       4.820306  165.8871       4.643829  129.8299 1.856393  128.7320 1.803681  1.097870       2.588332 
1 1 1 14 9  10 o 80.76886 1.101017  65.44138       1.755311  64.39475       2.698897  66.20865       2.310810  80.20146 1.682574  81.33626 1.420529  -1.134796      2.202035 
1 1 1 14 9  11 o 156.6451 1.677175  246.9009       5.212049  253.0840       6.992983  239.1735       7.817676  158.8900 2.200574  154.4001 2.531629  4.489868       3.354351 
1 1 1 14 9  12 o 87.25246 1.269496  76.19281       2.210965  77.53938       3.242059  75.02207       3.022979  87.96790 1.842751  86.53703 1.746639  1.430870       2.538992 
1 1 1 14 9  13 f 75.94344 1.494007  58.58086       2.099306  55.87164       3.721825  59.84502       2.542337  74.59565 2.494666  77.29121 1.644648  -2.695564      2.988014 
1 1 1 14 9  14 o 68.27535 1.340487  46.86944       1.828259  48.79319       2.562916  44.87620       2.608790  69.71220 1.838212  66.83851 1.951562  2.873688       2.680974 
1 1 1 14 9  15 o 45.09901 1.515432  20.51546       1.366138  19.63944       1.923283  21.40756       1.940858  44.12064 2.179573  46.07738 2.106085  -1.956741      3.030864 
1 1 1 14 9  16 o 30.54839 2.031398  9.469853       1.238385  8.633717       1.707639  10.39742       1.798581  29.11886 2.932186  31.97792 2.812223  -2.859060      4.062796 
1 1 1 14 9  17 o 24.33488 2.828103  6.347429       1.338794  6.984552       1.883767  5.697186       1.903062  25.84177 3.644812  22.82799 4.325276  3.013775       5.656206 
1 1 1 14 9  18 o 25.18761 4.267782  7.437050       1.875571  7.453792       2.120824  7.376965       4.017879  26.41477 4.014466  23.96045 7.532591  2.454321       8.535564 
1 1 1 14 9  19 o 39.72044 2.118427  16.71242       1.676981  15.73118       2.258872  17.91731       2.503107  38.47736 2.935326  40.96353 3.055288  -2.486172      4.236853 
1 1 1 14 9  20 o 21.98028 4.357899  6.331665       2.079674  3.537933       2.597378  11.32190       3.471391  15.86867 5.991052  28.09189 6.330279  -12.22321      8.715798 
1 1 1 14 10 0  o 175.4997 2.828653  302.6566       9.149202  293.5504       10.91594  324.1590       16.77402  171.2111 3.190332  179.7883 4.671926  0.000000       0.000000 
1 1 1 14 10 1  o 9.145615 3.759957  0.2485877      1.105002  0.2485877      1.105002  ?              ?         9.145615 3.759957  ?        ?         ?              ?        
1 1 1 14 10 2  o 329.8300 3.436701  1096.272       19.79808  1103.125       22.99814  1076.657       38.90755  331.9800 3.463784  327.6801 5.936821  4.299896       6.873401 
1 1 1 14 10 3  o 157.5962 1.923117  249.8530       5.967979  256.6878       7.844458  240.4608       9.195669  160.1775 2.448677  155.0150 2.966058  5.162491       3.846235 
1 1 1 14 10 4  o 136.8335 1.426445  185.7698       3.819037  180.1755       4.882201  194.5899       6.130258  134.2064 1.818915  139.4606 2.197846  -5.254135      2.852889 
1 1 1 14 10 5  o 120.9436 1.741008  146.5090       4.206973  149.8184       5.861070  142.9918       6.042179  122.3562 2.395085  119.5311 2.527450  2.825035       3.482016 
1 1 1 14 10 6  o 101.1763 1.281453  102.3187       2.591494  99.44867       3.589528  105.4432       3.745283  99.69625 1.800232  102.6563 1.824186  -2.960007      2.562907 
1 1 1 14 10 7  o 69.54436 1.473067  47.70086       1.884166  46.65102       2.246071  50.19424       3.461445  68.28310 1.644676  70.80563 2.444329  -2.522522      2.946134 
1 1 1 14 10 8  o 127.2905 1.381997  161.4706       3.444708  165.6293       5.491298  158.7722       4.423238  128.6243 2.134627  125.9566 1.755857  2.667671       2.763995 
1 1 1 14 10 9  o 83.86909 1.096513  70.46881       1.830382  71.17805       2.476728  69.61526       2.717032  84.33792 1.468336  83.40028 1.628911  0.9376450      2.193025 
1 1 1 14 10 10 o 72.35338 1.018083  52.26905       1.466113  53.61772       2.195711  51.18399       1.969483  73.19102 1.499987  71.51573 1.376958  1.675285       2.036166 
1 1 1 14 10 11 o 62.46842 1.438966  39.18207       1.706951  39.35190       2.108562  38.85915       2.907559  62.68602 1.681844  62.25083 2.335358  0.4351883      2.877932 
1 1 1 14 10 12 o 73.34204 1.281924  54.20888       1.806962  52.74680       2.983002  55.05633       2.271042  72.53584 2.056226  74.14825 1.531420  -1.612411      2.563848 
1 1 1 14 10 13 o 60.36493 1.238923  36.49895       1.495051  37.17287       2.154243  35.87275       2.076540  60.90091 1.768646  59.82894 1.735398  1.071976       2.477845 
1 1 1 14 10 14 o 78.90222 1.230631  62.31944       1.935601  64.48625       2.875199  60.52350       2.617605  80.14394 1.793772  77.66051 1.685287  2.483437       2.461262 
1 1 1 14 10 15 o 12.44250 3.422580  0.7849318      1.396742  2.180655       1.605275  -3.564609      2.833817  14.63776 4.776575  10.24723 4.903115  4.390522       6.845159 
1 1 1 14 10 16 o 28.14107 2.200214  8.084040       1.236857  8.257089       1.800731  7.929481       1.701818  28.41473 3.168659  27.86741 3.053419  0.5473175      4.400428 
1 1 1 14 10 17 o 24.33372 2.572018  6.188296       1.250243  6.064874       1.720141  6.326515       1.820331  24.09673 3.569240  24.57070 3.704271  -0.4739704     5.144035 
1 1 1 14 10 18 o 33.02359 2.336202  11.46550       1.525945  11.78226       2.033234  11.05699       2.308997  33.67030 3.019329  32.37688 3.565811  1.293423       4.672403 
1 1 1 14 10 19 o 10.15001 3.160437  -0.2531694     1.183574  -0.9561571     1.442746  1.193609       2.069746  7.964692 3.711863  12.33533 5.116203  -4.370643      6.320875 
1 1 1 14 10 20 o 19.68278 4.554161  5.566621       2.183403  3.050176       2.829573  9.270118       3.432680  14.99665 6.068361  24.36890 6.792387  -9.372256      9.108321 
1 1 1 14 11 0  o 17.37370 3.636430  4.129229       1.303591  6.021978       1.732132  1.656813       1.979681  23.77480 3.918712  10.97260 6.126842  0.000000       0.000000 
1 1 1 14 11 1  o 242.0165 2.372338  587.5781       11.41330  599.4257       15.40607  573.1659       16.99190  244.7392 3.147446  239.2938 3.550426  5.445465       4.744675 
1 1 1 14 11 2  o 421.4445 4.497457  1796.376       34.68731  1818.718       41.54950  1744.991       63.01189  426.0744 4.875851  416.8147 7.558741  9.259644       8.994914 
1 1 1 14 11 3  o 194.2226 2.190332  377.8818       8.036505  378.5487       9.865960  376.5667       13.85445  194.5057 2.536162  193.9395 3.571848  0.5662689      4.380664 
1 1 1 14 11 4  o 89.00430 1.587496  79.21558       2.824754  82.38047       4.046975  76.20877       3.944604  90.73717 2.230054  87.27144 2.259963  3.465729       3.174992 
1 1 1 14 11 5  o 240.9866 2.852716  579.8400       13.40285  592.1533       21.61052  572.1430       17.08581  242.9973 4.446659  238.9759 3.574797  4.021332       5.705431 
1 1 1 14 11 6  o 119.5422 1.300744  143.4306       3.072812  140.0312       4.694247  145.9794       4.064655  118.2930 1.984160  120.7913 1.682512  -2.498245      2.601487 
1 1 1 14 11 7  f 204.0285 1.885048  416.7345       7.689009  424.1204       11.06380  409.8349       10.69346  205.7734 2.688345  202.2837 2.643184  3.489685       3.770096 
1 1 1 14 11 8  o 51.24937 1.778528  26.66452       1.686127  27.27420       2.042150  25.35865       2.988715  52.19884 1.956126  50.29990 2.970895  1.898941       3.557056 
1 1 1 14 11 9  o 28.59154 1.444789  7.966958       0.7313579 8.658898       1.442299  7.727459       0.8485412 29.39583 2.453238  27.78725 1.526853  1.608574       2.889578 
1 1 1 14 11 10 o 55.96804 1.010900  31.41018       1.123298  30.84079       1.685766  31.86490       1.506476  55.50794 1.518491  56.42815 1.334862  -0.9202118     2.021799 
1 1 1 14 11 11 o 77.71786 1.149850  60.35020       1.785358  63.90009       2.593500  57.15265       2.461429  79.88571 1.623257  75.55002 1.629006  4.335693       2.299700 
1 1 1 14 11 12 o 88.65619 1.508553  79.33462       2.425255  77.54982       4.482763  80.07320       2.883737  87.89632 2.550029  89.41605 1.612539  -1.519722      3.017106 
1 1 1 14 11 13 o 80.97298 1.312477  65.80746       2.122950  67.29427       2.952079  64.21497       3.055186  81.92749 1.801641  80.01846 1.909051  1.909035       2.624954 
1 1 1 14 11 14 o 62.00460 1.364696  38.64350       1.690528  36.55153       2.389108  40.74129       2.392431  60.31550 1.980509  63.69370 1.878075  -3.378201      2.729392 
1 1 1 14 11 15 o 47.34920 2.035740  21.82031       1.720750  20.75504       1.999643  24.86028       3.377979  45.35873 2.204254  49.33967 3.423188  -3.980946      4.071480 
1 1 1 14 11 16 o 28.50969 3.475195  8.456656       1.565576  9.166965       3.459352  8.273705       1.755657  28.56316 6.228298  28.45621 3.084840  0.1069527      6.950390 
1 1 1 14 11 17 o 23.89474 2.834787  6.122697       1.296078  4.536865       1.775413  7.932085       1.896429  20.21306 4.507862  27.57642 3.438497  -7.363359      5.669575 
1 1 1 14 11 18 o 17.58066 3.807502  3.582523       1.457120  3.684729       1.909936  3.440193       2.253867  17.86979 5.094527  17.29153 5.659865  0.5782585      7.615003 
1 1 1 14 11 19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 14 11 20 o 18.45908 4.513811  4.665395       2.233657  1.635138       2.912992  8.989577       3.479778  13.26290 5.797597  23.65526 6.919959  -10.39236      9.027622 
1 1 1 14 12 0  o 8.713804 3.023765  0.8533700      0.7907073 1.939851       1.080143  -0.4011074     1.160651  11.82558 4.730415  5.602029 3.767731  0.000000       0.000000 
1 1 1 14 12 1  o 336.6487 3.150159  1132.366       20.46715  1124.651       25.72119  1145.684       33.79368  335.1589 3.837162  338.1385 4.997017  -2.979614      6.300317 
1 1 1 14 12 2  o 139.5082 1.605566  192.7301       4.136635  189.6287       4.953825  199.8742       7.518538  137.6853 1.798966  141.3310 2.659903  -3.645706      3.211131 
1 1 1 14 12 3  o 222.3144 2.479833  498.3372       10.51435  506.5469       13.09273  483.4264       17.64487  224.9587 2.910029  219.6701 4.016220  5.288605       4.959667 
1 1 1 14 12 4  o 263.0493 3.102527  692.5180       15.96082  698.9848       25.43865  688.3195       20.49733  263.9944 4.818030  262.1041 3.910151  1.890228       6.205054 
1 1 1 14 12 5  o 174.5938 1.901195  305.0750       6.636849  310.1114       9.525069  300.3227       9.252700  175.9924 2.706102  173.1952 2.671176  2.797180       3.802391 
1 1 1 14 12 6  o 144.9180 1.988157  210.3652       5.761082  207.8828       8.204439  212.7796       8.091534  144.0718 2.847344  145.7643 2.775555  -1.692474      3.976314 
1 1 1 14 12 7  o 49.44572 0.8509613 24.18779       0.8197863 25.62500       1.334981  23.31773       1.038699  50.61005 1.318889  48.28140 1.075672  2.328648       1.701923 
1 1 1 14 12 8  o 146.2738 1.543758  213.2414       4.434977  209.0295       5.726028  219.5564       7.011400  144.4952 1.981391  148.0524 2.367877  -3.557251      3.087516 
1 1 1 14 12 9  o 71.99663 0.9751192 51.66961       1.395860  53.66698       2.107236  50.10793       1.863287  73.22931 1.438793  70.76395 1.316551  2.465355       1.950238 
1 1 1 14 12 10 o 76.58198 1.099482  58.47491       1.674669  60.86650       2.524621  56.59571       2.237896  77.97117 1.618945  75.19279 1.488106  2.778381       2.198964 
1 1 1 14 12 11 o 37.66265 1.294839  14.25338       0.9713512 13.60436       1.419642  14.82468       1.331944  36.85066 1.926210  38.47464 1.730938  -1.623985      2.589678 
1 1 1 14 12 12 o 32.75054 1.549963  10.81297       0.9967949 10.45308       1.551679  11.06583       1.300668  32.27448 2.403880  33.22661 1.957269  -0.9521332     3.099926 
1 1 1 14 12 13 o 63.04973 1.215993  40.01135       1.521985  38.34029       2.268296  41.37977       2.052648  61.83722 1.834087  64.26224 1.597087  -2.425018      2.431987 
1 1 1 14 12 14 o 72.76350 1.278922  52.83289       1.839888  55.19264       2.850652  51.14799       2.408791  74.12950 1.922752  71.39751 1.686887  2.731987       2.557843 
1 1 1 14 12 15 o 15.31619 3.426380  2.284744       1.211703  1.367932       1.630333  3.416132       1.811099  12.82538 4.766397  17.80701 4.923593  -4.981639      6.852759 
1 1 1 14 12 16 o 16.33675 3.539726  2.851490       1.265498  2.675301       1.782990  3.030349       1.796454  15.90343 5.021104  16.77007 4.990705  -0.8666487     7.079451 
1 1 1 14 12 17 o 12.74302 3.526179  1.182869       1.309340  0.6631067      1.754854  1.835595       1.966546  11.48203 4.732390  14.00402 5.228788  -2.521994      7.052357 
1 1 1 14 12 18 o 12.47916 3.651187  0.9259467      1.491461  1.255416       2.001058  0.5141583      2.237118  12.81116 5.136478  12.14715 5.190497  0.6640129      7.302374 
1 1 1 14 12 19 o 18.70564 6.708721  5.028337       3.198062  5.028337       3.198062  ?              ?         18.70564 6.708721  ?        ?         ?              ?        
1 1 1 14 13 0  o 272.0814 3.493840  741.5120       18.98987  729.6115       26.39231  754.2867       27.34446  269.8224 4.894279  274.3403 4.987356  0.000000       0.000000 
1 1 1 14 13 1  o 59.41093 1.511670  35.30486       1.796194  35.30486       1.796194  ?              ?         59.41093 1.511670  ?        ?         ?              ?        
1 1 1 14 13 2  o 150.7862 1.809211  225.1318       5.264471  218.7114       6.582011  236.5323       8.770751  147.8473 2.225949  153.7250 2.852741  -5.877701      3.618422 
1 1 1 14 13 3  o 314.2040 3.676994  994.2184       22.78139  1013.691       29.98158  967.6171       35.04273  317.9505 4.714819  310.4576 5.643724  7.492920       7.353988 
1 1 1 14 13 4  o 333.7777 3.506141  1117.773       23.39859  1134.415       33.58330  1102.072       32.61898  336.1823 4.994805  331.3731 4.921791  4.809174       7.012282 
1 1 1 14 13 5  o 118.2364 1.584537  140.2229       3.666100  138.4597       5.801793  141.3948       4.730102  117.6052 2.466640  118.8676 1.989651  -1.262466      3.169073 
1 1 1 14 13 6  o 162.6442 2.020193  263.7993       6.386953  269.9623       10.38564  260.0508       8.099689  164.1338 3.163773  161.1546 2.513018  2.979126       4.040386 
1 1 1 14 13 7  o 119.5709 1.284507  143.4352       3.052402  146.3938       4.116593  139.8220       4.549260  120.9498 1.701778  118.1920 1.924521  2.757782       2.569014 
1 1 1 14 13 8  o 77.20352 1.141933  56.49766       1.690377  70.84178       2.941729  49.42662       2.065415  84.12695 1.748387  70.28010 1.469417  13.84685       2.283866 
1 1 1 14 13 9  o 119.2083 1.453807  142.3322       3.465978  140.9670       4.875691  143.7267       4.927992  118.6306 2.054989  119.7860 2.056998  -1.155411      2.907614 
1 1 1 14 13 10 f 77.16087 1.033109  59.68016       1.592198  57.04486       2.274168  62.21386       2.229899  75.48531 1.506365  78.83643 1.414257  -3.351120      2.066218 
1 1 1 14 13 11 o 29.67827 2.544930  10.65024       1.060085  6.610796       2.319084  11.71725       1.191900  25.15413 4.782327  34.20241 1.742421  -9.048277      5.089861 
1 1 1 14 13 12 o 125.1141 1.464682  157.5549       3.643515  163.3137       4.948058  150.7339       5.385053  127.6421 1.938255  122.5861 2.196438  5.055984       2.929364 
1 1 1 14 13 13 o 33.46677 1.631240  11.18198       1.088448  12.25647       1.615967  10.28968       1.472600  34.92885 2.313226  32.00468 2.300601  2.924175       3.262480 
1 1 1 14 13 14 o 42.43918 1.514685  17.98220       1.280693  19.85211       1.913673  16.46538       1.723557  44.42089 2.154024  40.45747 2.130085  3.963417       3.029370 
1 1 1 14 13 15 o 50.61040 1.413170  25.79849       1.426334  25.97070       2.101010  25.65127       1.942575  50.75299 2.069838  50.46782 1.924568  0.2851753      2.826339 
1 1 1 14 13 16 o 47.05219 1.527822  22.34578       1.435785  23.96044       2.087363  20.89581       1.978057  48.66549 2.144603  45.43890 2.176612  3.226593       3.055644 
1 1 1 14 13 17 o 11.30161 3.346616  0.4907317      1.255894  0.3092505      1.647222  0.7426921      1.940896  10.60145 4.489032  12.00176 4.964670  -1.400316      6.693232 
1 1 1 14 13 18 o 15.79578 3.890802  2.855342       1.512408  3.145855       2.006443  2.473094       2.301530  16.39569 5.340169  15.19588 5.660030  1.199814       7.781603 
1 1 1 14 13 19 o 15.16706 4.147777  3.073184       1.852853  1.600487       3.258694  3.776752       2.252372  13.74881 6.066578  16.58530 5.657989  -2.836492      8.295553 
1 1 1 14 14 0  o 48.40415 1.561704  23.77760       1.480831  24.80900       1.954689  22.38830       2.268625  49.68570 1.973814  47.12260 2.420690  0.000000       0.000000 
1 1 1 14 14 1  o 244.1648 2.293595  597.8493       10.88133  600.9003       13.85502  592.9384       17.57816  245.0158 2.827373  243.3139 3.612240  1.701935       4.587190 
1 1 1 14 14 2  f 144.9442 2.692734  210.2783       7.805926  210.2783       7.805926  ?              ?         144.9442 2.692734  ?        ?         ?              ?        
1 1 1 14 14 3  o 177.4626 2.320842  315.0433       8.229272  323.5225       11.95845  307.4160       11.34191  179.7243 3.326887  175.2009 3.236829  4.523453       4.641685 
1 1 1 14 14 4  o 116.9389 1.502810  136.5295       3.462745  134.9981       4.512604  138.7225       5.400170  116.1508 1.942562  117.7270 2.293513  -1.576187      3.005620 
1 1 1 14 14 5  o 97.65257 1.339242  95.73200       2.600435  98.62907       3.524992  92.27277       3.851847  99.28275 1.775229  96.02239 2.005702  3.260361       2.678485 
1 1 1 14 14 6  o 43.31910 1.670366  17.44785       1.256655  16.22779       1.431623  21.54409       2.623185  40.26812 1.777613  46.37009 2.828531  -6.101974      3.340733 
1 1 1 14 14 7  o 62.76041 1.468928  38.45321       1.720429  42.13680       3.105027  36.82135       2.066669  64.86359 2.393506  60.65725 1.703564  4.206341       2.937856 
1 1 1 14 14 8  o 119.7971 1.488343  143.8021       3.338490  143.5121       5.858669  143.9416       4.062622  119.6763 2.447714  119.9180 1.693917  -0.2416153     2.976686 
1 1 1 14 14 9  o 110.3569 1.284044  119.9399       2.728919  129.2555       4.593183  114.8577       3.392601  113.5965 2.021709  107.1173 1.583592  6.479263       2.568087 
1 1 1 14 14 10 o 164.1559 1.572686  270.0874       5.161697  272.5738       7.406659  267.7395       7.197324  164.8862 2.245991  163.4256 2.202019  1.460617       3.145372 
1 1 1 14 14 11 o 65.44244 1.085924  42.96267       1.417372  41.74481       2.065817  44.04588       1.948277  64.56070 1.599903  66.32419 1.468753  -1.763489      2.171848 
1 1 1 14 14 12 o 102.2379 1.213030  104.6956       2.473258  105.1218       3.641366  104.3307       3.369825  102.4238 1.777598  102.0520 1.651034  0.3717804      2.426060 
1 1 1 14 14 13 o 67.81013 1.301488  45.87343       1.716244  47.34385       2.792728  44.98113       2.175529  68.64994 2.034035  66.97032 1.624249  1.679619       2.602976 
1 1 1 14 14 14 o 110.6581 1.441101  122.9187       3.172992  119.9206       4.253826  126.6790       4.763957  109.1733 1.948198  112.1430 2.124056  -2.969612      2.882202 
1 1 1 14 14 15 o 49.54272 2.327750  25.46967       1.728842  24.42191       4.135786  25.69152       1.903094  48.57215 4.257363  50.51328 1.883756  -1.941124      4.655499 
1 1 1 14 14 16 o 38.63413 1.755861  15.20803       1.355674  15.32931       1.885164  15.07815       1.950952  38.80897 2.428773  38.45930 2.536385  0.3496666      3.511722 
1 1 1 14 14 17 o 28.76612 2.435212  8.644358       1.393783  7.512287       1.903325  9.953392       2.046687  26.69692 3.564691  30.83532 3.318737  -4.138407      4.870425 
1 1 1 14 14 18 o 36.20483 4.021936  19.64630       2.245107  7.834218       4.021893  24.99324       2.705952  23.53497 7.552525  48.87469 2.768255  -25.33972      8.043872 
1 1 1 14 14 19 o 19.23686 6.940462  6.184494       3.427314  6.184494       3.427314  ?              ?         19.23686 6.940462  ?        ?         ?              ?        
1 1 1 14 15 0  o 97.61543 1.939717  94.34752       3.752668  105.8303       5.747479  85.81466       4.954519  102.7330 2.801900  92.49787 2.683163  0.000000       0.000000 
1 1 1 14 15 1  f 219.0202 2.303321  480.2933       10.08792  485.4976       14.42028  475.3053       14.11747  220.1803 3.274652  217.8602 3.240031  2.320145       4.606642 
1 1 1 14 15 2  o 206.2862 2.440948  426.6662       9.896577  428.2958       12.86960  424.3083       15.48124  206.8031 3.111560  205.7693 3.761795  1.033752       4.881896 
1 1 1 14 15 3  o 29.80645 3.901586  8.907344       2.325849  8.907344       2.325849  ?              ?         29.80645 3.901586  ?        ?         ?              ?        
1 1 1 14 15 4  o 36.23835 1.880418  10.81652       1.163383  18.04794       2.611445  9.025979       1.299455  42.44624 3.076180  30.03045 2.163563  12.41579       3.760836 
1 1 1 14 15 5  o 56.59977 1.423662  30.20880       1.478624  27.70694       1.738959  36.73884       2.809419  52.62195 1.652313  60.57758 2.318860  -7.955631      2.847323 
1 1 1 14 15 6  o 148.9696 1.658407  222.1111       4.939081  218.4384       6.869068  226.0424       7.106828  147.6970 2.325392  150.2422 2.365123  -2.545242      3.316814 
1 1 1 14 15 7  o 97.53993 2.041227  95.59678       3.120170  95.72759       3.467168  95.03960       7.155414  97.79332 1.772702  97.28655 3.677494  0.5067673      4.082454 
1 1 1 14 15 8  f 211.1526 2.108567  446.9514       8.801584  449.9619       13.53466  444.7454       11.58595  211.7156 3.196424  210.5896 2.750835  1.125992       4.217134 
1 1 1 14 15 9  o 72.46667 1.165419  52.57788       1.676667  52.59090       2.239733  52.56128       2.528832  72.48205 1.545026  72.45129 1.745195  0.3076172E-01  2.330839 
1 1 1 14 15 10 o 107.9356 1.306866  116.5478       2.757188  117.3911       4.399179  116.0022       3.538394  108.2380 2.032179  107.6332 1.643727  0.6047363      2.613731 
1 1 1 14 15 11 o 30.63255 1.467853  9.318061       0.8744648 9.781570       1.428111  9.040026       1.106066  31.22806 2.286583  30.03704 1.841171  1.191017       2.935706 
1 1 1 14 15 12 o 84.81467 1.153585  72.08289       1.953655  72.02853       2.844299  72.13143       2.688084  84.77952 1.677468  84.84981 1.584025  -0.7028961E-01 2.307170 
1 1 1 14 15 13 o 74.73384 1.311198  56.32796       1.939314  54.32222       2.934613  57.88298       2.583942  73.52267 1.995720  75.94501 1.701193  -2.422340      2.622395 
1 1 1 14 15 14 o 24.18508 2.197341  5.934237       1.058821  6.707143       1.546304  5.251921       1.452860  25.67542 3.011254  22.69474 3.200873  2.980677       4.394683 
1 1 1 14 15 15 o 34.79407 1.710105  12.27163       1.188433  12.73678       1.661064  11.78381       1.701044  35.48389 2.340590  34.10425 2.493889  1.379639       3.420211 
1 1 1 14 15 16 o 39.75882 2.285471  16.44431       1.576531  16.52438       1.828385  16.21226       3.112743  40.29667 2.268655  39.22097 3.968212  1.075695       4.570941 
1 1 1 14 15 17 o 33.47808 2.217019  11.71439       1.474730  12.06003       1.995525  11.29846       2.189051  34.11122 2.925026  32.84494 3.332403  1.266281       4.434037 
1 1 1 14 15 18 o 17.67417 4.424705  3.996362       1.994006  2.734138       3.428072  4.641799       2.451370  16.19534 6.634398  19.15300 5.856349  -2.957663      8.849410 
1 1 1 14 15 19 o 12.81052 5.716681  0.7785773      2.991988  0.7785773      2.991988  ?              ?         12.81052 5.716681  ?        ?         ?              ?        
1 1 1 14 16 0  o 144.5343 2.684616  209.5640       7.748230  212.0233       11.00508  207.1467       10.91083  145.3776 3.790709  143.6911 3.802523  0.000000       0.000000 
1 1 1 14 16 1  o 75.97263 0.9044046 57.76511       1.370170  58.15051       1.870836  57.31923       2.012315  76.24693 1.226827  75.69833 1.329167  0.5485916      1.808809 
1 1 1 14 16 2  o 123.9564 1.447424  155.3821       3.468291  160.4318       4.414360  147.2367       5.606420  126.6281 1.743041  121.2846 2.311266  5.343506       2.894847 
1 1 1 14 16 3  o 218.2769 2.582176  478.2141       11.08126  480.9784       14.42805  474.2381       17.30345  219.0964 3.292627  217.4574 3.978584  1.638977       5.164351 
1 1 1 14 16 4  o 129.6852 2.059220  167.4874       4.583483  166.5645       5.262496  170.3876       9.328652  129.0058 2.039635  130.3646 3.577909  -1.358795      4.118440 
1 1 1 14 16 5  o 47.11921 1.191588  22.22846       1.122192  22.55533       1.565895  21.88334       1.609021  47.47620 1.649137  46.76221 1.720428  0.7139854      2.383176 
1 1 1 14 16 6  o 64.67667 1.664647  41.88370       2.150787  42.06114       3.120636  41.72315       2.968415  64.80495 2.407714  64.54839 2.299372  0.2565613      3.329294 
1 1 1 14 16 7  o 81.45741 1.328272  66.39894       2.117561  66.28259       2.725945  66.57600       3.362672  81.37704 1.674886  81.53780 2.062033  -0.1607590     2.656543 
1 1 1 14 16 8  o 28.34250 1.799534  7.897005       1.006249  6.312640       1.331612  10.00601       1.536347  25.08985 2.653688  31.59515 2.431302  -6.505306      3.599068 
1 1 1 14 16 9  o 61.15124 1.403954  37.73006       1.703200  32.67562       2.433132  42.58637       2.384967  57.09833 2.130651  65.20415 1.828845  -8.105827      2.807908 
1 1 1 14 16 10 o 105.5326 1.209263  111.6318       2.549029  113.6827       3.535838  109.4125       3.678114  106.5473 1.659281  104.5179 1.759561  2.029381       2.418526 
1 1 1 14 16 11 o 112.3655 1.331739  126.8412       2.981673  130.6336       4.081941  122.5030       4.365804  114.1827 1.787461  110.5483 1.974614  3.634361       2.663478 
1 1 1 14 16 12 o 63.09723 1.142180  39.82757       1.436580  40.69363       2.129793  39.10461       1.945900  63.72093 1.671188  62.47353 1.557380  1.247395       2.284360 
1 1 1 14 16 13 o 19.12447 2.765882  3.869955       1.018529  3.668492       1.502692  4.041170       1.385295  18.60732 4.145422  19.64162 3.662770  -1.034304      5.531763 
1 1 1 14 16 14 o 32.80682 3.279018  13.81949       1.414808  7.984620       3.288389  15.14493       1.567284  26.84038 6.238832  38.77325 2.021090  -11.93287      6.558035 
1 1 1 14 16 15 o 40.63202 1.608013  16.69921       1.304164  16.61919       1.787332  16.79033       1.907233  40.54228 2.204282  40.72175 2.341787  -0.1794701     3.216026 
1 1 1 14 16 16 f 22.46485 3.622800  4.954084       1.385316  4.289515       1.567047  7.331150       2.963687  19.81710 4.093286  25.11259 5.978605  -5.295488      7.245599 
1 1 1 14 16 17 o 44.95602 2.727504  0.000000       0.000000  ?              ?         20.85149       2.452355  ?        ?         44.95602 2.727504  ?              ?        
1 1 1 14 16 18 o 27.81049 3.416737  9.950271       1.891615  2.561525       2.640837  17.73588       2.710832  15.13854 5.957029  40.48244 3.348158  -25.34390      6.833473 
1 1 1 14 16 19 o 13.62611 4.068415  1.763592       2.024603  -0.3900190     3.254768  3.122846       2.585752  11.98869 5.582540  15.26353 5.919733  -3.274836      8.136829 
1 1 1 14 17 0  o 111.3607 2.137894  124.3710       4.753463  126.1807       6.765431  122.6066       6.680202  112.1627 3.020750  110.5587 3.026126  0.000000       0.000000 
1 1 1 14 17 1  o 135.1709 1.551251  183.1474       3.996534  183.7896       4.955984  181.9532       6.758176  135.5282 1.828396  134.8136 2.506488  0.7145233      3.102502 
1 1 1 14 17 2  o 182.9965 2.743469  338.8327       8.866562  342.3323       10.37385  329.3459       17.08007  184.8873 2.805452  181.1057 4.715498  3.781616       5.486938 
1 1 1 14 17 3  o 186.4207 2.441203  347.9448       9.101815  347.9448       9.101815  ?              ?         186.4207 2.441203  ?        ?         ?              ?        
1 1 1 14 17 4  o 90.49346 1.319208  81.27354       2.370438  76.61141       3.135720  87.49039       3.621017  87.49355 1.791972  93.49338 1.936510  -5.999832      2.638415 
1 1 1 14 17 5  o 96.62595 1.384596  92.36074       2.649925  86.11021       3.470488  101.1003       4.103720  92.75527 1.870777  100.4966 2.041720  -7.741356      2.769192 
1 1 1 14 17 6  o 113.3198 1.379165  128.5652       3.125684  128.5317       4.432752  128.5984       4.408119  113.3047 1.956120  113.3349 1.944731  -0.3018188E-01 2.758330 
1 1 1 14 17 7  o 51.60936 1.185645  26.58754       1.221591  25.46465       1.667372  27.88868       1.794842  50.43711 1.652922  52.78161 1.700253  -2.344501      2.371289 
1 1 1 14 17 8  f 99.89128 1.594353  101.7734       3.075826  92.63768       4.922641  107.6244       3.939533  96.11791 2.560730  103.6646 1.900134  -7.546730      3.188706 
1 1 1 14 17 9  o 71.34433 1.111951  51.34838       1.537921  49.35850       2.478236  52.59465       1.961258  70.20013 1.765122  72.48853 1.352806  -2.288391      2.223902 
1 1 1 14 17 10 o 21.92072 3.490635  7.036014       0.9310903 1.100539       3.544937  7.475825       0.9649702 16.52488 6.754139  27.31657 1.766273  -10.79169      6.981269 
1 1 1 14 17 11 f 9.541399 2.720193  0.1653877      0.7851366 1.030779       1.339415  -0.2876222     0.9690869 11.57363 4.316462  7.509169 3.311490  4.064462       5.440386 
1 1 1 14 17 12 o 23.08632 2.174120  5.944734       0.8863306 3.677539       1.373817  7.561252       1.160045  18.72897 3.800039  27.44368 2.113502  -8.714710      4.348239 
1 1 1 14 17 13 o 17.41390 2.803004  3.222141       1.004659  1.828219       1.438973  4.547814       1.403304  13.64843 4.522388  21.17937 3.312904  -7.530940      5.606008 
1 1 1 14 17 14 o 39.19775 1.497717  15.53858       1.170278  14.75382       1.696995  16.25024       1.616020  38.23536 2.219144  40.16014 2.011970  -1.924778      2.995433 
1 1 1 14 17 15 o 67.63103 1.294343  46.04847       1.748773  47.04606       2.544715  45.15572       2.407281  68.31518 1.862481  66.94688 1.797904  1.368294       2.588686 
1 1 1 14 17 16 f 16.68330 3.240789  3.183020       1.161851  4.064555       1.541829  2.024708       1.767378  19.22124 4.129501  14.14536 4.995805  5.075881       6.481578 
1 1 1 14 17 17 o 11.32862 4.988105  0.000000       0.000000  ?              ?         -0.9495033E-01 2.188684  ?        ?         11.32862 4.988105  ?              ?        
1 1 1 14 17 18 o 31.86618 3.554402  10.99638       2.087787  3.690596       2.588558  24.59494       3.531596  16.76360 6.033334  46.96875 3.759517  -30.20515      7.108803 
1 1 1 14 17 19 o 16.35906 6.093365  0.000000       0.000000  ?              ?         3.933003       2.667451  ?        ?         16.35906 6.093365  ?              ?        
1 1 1 14 18 0  o 99.15894 1.666492  100.2258       3.169755  105.1038       4.019150  92.19937       5.155537  102.4445 1.963231  95.87336 2.693419  0.000000       0.000000 
1 1 1 14 18 1  o 134.8915 1.306701  182.2231       3.431869  182.7054       4.381618  181.4576       5.519989  135.1331 1.621223  134.6498 2.049757  0.4833221      2.613402 
1 1 1 14 18 2  o 223.6924 2.505712  501.3078       10.57181  500.4413       12.94749  503.0409       18.31167  223.5031 2.896491  223.8818 4.089586  -0.3786926     5.011424 
1 1 1 14 18 3  o 94.94540 1.525750  88.74352       2.370920  87.65614       2.664160  92.88342       5.198315  93.60143 1.423140  96.28937 2.699319  -2.687935      3.051500 
1 1 1 14 18 4  o 188.5583 2.243759  356.9204       8.316459  359.1205       10.82497  353.7515       12.99182  189.3127 2.859019  187.8040 3.458876  1.508667       4.487518 
1 1 1 14 18 5  o 46.71672 1.090573  21.89109       0.9868332 22.04877       1.251027  21.63137       1.605583  46.94402 1.332466  46.48943 1.726826  0.4545898      2.181145 
1 1 1 14 18 6  o 114.7601 1.756200  131.8680       4.026408  134.0105       5.852064  129.9421       5.548459  115.6401 2.530292  113.8800 2.436098  1.760071       3.512399 
1 1 1 14 18 7  o 49.95633 1.261767  25.00153       1.259735  23.92677       1.783319  26.07200       1.779753  48.88271 1.824080  51.02994 1.743833  -2.147228      2.523533 
1 1 1 14 18 8  o 63.29727 1.718184  0.000000       0.000000  ?              ?         40.12141       2.175128  ?        ?         63.29727 1.718184  ?              ?        
1 1 1 14 18 9  o 13.45819 2.422294  1.827629       0.5925256 1.971744       1.175216  1.778508       0.6861143 13.84701 4.012116  13.06937 2.715318  0.7776423      4.844587 
1 1 1 14 18 10 o 99.35209 1.260274  98.89162       2.451170  98.88609       3.886671  98.89529       3.158486  99.33101 1.956424  99.37317 1.589205  -0.4216003E-01 2.520549 
1 1 1 14 18 11 o 64.18840 1.501634  43.66534       1.672779  36.55930       3.175420  46.39475       1.967986  60.31423 2.632397  68.06257 1.445718  -7.748341      3.003268 
1 1 1 14 18 12 o 55.60211 1.151029  31.17629       1.264541  29.88672       1.922305  32.16003       1.678956  54.56828 1.761376  56.63594 1.482235  -2.067669      2.302058 
1 1 1 14 18 13 o 30.14977 2.315018  9.684425       1.267363  10.41775       1.539502  8.142421       2.232415  32.12544 2.396080  28.17410 3.961822  3.951340       4.630036 
1 1 1 14 18 14 o 54.71364 1.318704  30.09732       1.439866  30.71329       2.116145  29.56630       1.964821  55.22410 1.915962  54.20319 1.812459  1.020912       2.637407 
1 1 1 14 18 15 o 33.34663 1.826255  11.36789       1.207650  9.638801       1.699649  13.13086       1.716221  30.73149 2.765322  35.96178 2.386174  -5.230288      3.652511 
1 1 1 14 18 16 o 31.46193 2.040618  10.22327       1.282242  9.998299       1.760044  10.47774       1.871842  31.11403 2.828377  31.80983 2.942238  -0.6958008     4.081235 
1 1 1 14 18 17 o 18.87021 5.691703  0.000000       0.000000  ?              ?         4.309461       2.326013  ?        ?         18.87021 5.691703  ?              ?        
1 1 1 14 18 18 o 17.53866 3.829772  1.939344       1.971772  -2.619272      2.529781  8.995097       3.147300  9.363483 4.516835  25.71384 6.186017  -16.35036      7.659543 
1 1 1 14 19 0  o 52.22615 1.275611  26.68443       1.143692  26.03823       1.309583  28.76134       2.347782  50.97396 1.286377  53.47834 2.203171  0.000000       0.000000 
1 1 1 14 19 1  o 99.44270 1.016246  98.43298       1.965781  96.81327       2.494358  101.0879       3.193492  98.37423 1.267790  100.5112 1.588625  -2.136948      2.032491 
1 1 1 14 19 2  o 109.3764 1.312225  119.3998       2.736456  118.6314       3.386264  120.8463       4.645632  108.8847 1.554976  109.8680 2.114187  -0.9832916     2.624450 
1 1 1 14 19 3  o 265.2290 2.954789  709.7626       14.89867  717.1683       18.45834  695.9190       25.23722  267.4051 3.451381  263.0529 4.796986  4.352173       5.909578 
1 1 1 14 19 4  o 70.05683 1.159665  48.02434       1.606477  57.44667       2.504680  41.43916       2.093906  75.76441 1.652940  64.34925 1.626986  11.41516       2.319330 
1 1 1 14 19 5  o 129.4741 1.533925  166.4650       3.736084  163.7709       4.547672  172.0583       6.552756  127.9083 1.777709  131.0398 2.500292  -3.131546      3.067851 
1 1 1 14 19 6  o 20.68624 2.135312  4.507353       0.7922087 4.785652       0.9706214 3.952020       1.371107  21.85552 2.220541  19.51695 3.647935  2.338577       4.270624 
1 1 1 14 19 7  o 60.61826 1.664230  38.65543       1.829761  32.30536       3.233498  41.64667       2.219264  56.74200 2.849298  64.49451 1.720506  -7.752506      3.328459 
1 1 1 14 19 8  o 150.1320 1.716562  226.0759       5.154012  226.0186       7.321216  226.1322       7.256956  150.1111 2.438599  150.1529 2.416522  -0.4180908E-01 3.433124 
1 1 1 14 19 9  o 14.54533 3.771323  1.529324       1.114064  1.407670       1.209719  2.208594       2.858524  12.25308 4.146526  16.83759 6.300622  -4.584507      7.542646 
1 1 1 14 19 10 o 42.88939 1.197589  18.70808       1.004128  16.93317       1.552179  19.98546       1.316782  41.10407 1.888108  44.67472 1.473744  -3.570648      2.395177 
1 1 1 14 19 11 o 66.10280 1.111908  44.18401       1.452172  40.73538       2.179581  46.93689       1.947348  63.75018 1.709470  68.45541 1.422347  -4.705231      2.223817 
1 1 1 14 19 12 o 90.65763 1.157403  82.27118       2.086616  84.13071       3.137507  80.79643       2.794099  91.56008 1.713360  89.75518 1.556511  1.804901       2.314806 
1 1 1 14 19 13 o 61.36975 1.168548  37.84314       1.422864  37.98987       2.153897  37.72953       1.895288  61.45537 1.752408  61.28413 1.546312  0.1712379      2.337095 
1 1 1 14 19 14 o 64.43627 1.269893  41.89190       1.621431  41.12788       2.453625  42.48420       2.160366  63.88228 1.920427  64.99026 1.662069  -1.107986      2.539786 
1 1 1 14 19 15 o 21.93921 2.585200  5.095898       1.108571  4.774467       1.561952  5.422150       1.573626  21.04302 3.854996  22.83541 3.445583  -1.792387      5.170400 
1 1 1 14 19 16 o 24.49375 2.664892  6.243877       1.281997  5.761615       1.640501  7.000377       2.054656  23.39637 3.505888  25.59112 4.014393  -2.194752      5.329784 
1 1 1 14 19 17 o 32.95466 4.175288  13.89245       2.283609  11.64728       4.400513  14.71991       2.671483  28.97880 7.526628  36.93052 3.616904  -7.951717      8.350576 
1 1 1 14 19 18 o 20.23697 6.591719  0.000000       0.000000  ?              ?         6.490192       3.057130  ?        ?         20.23697 6.591719  ?              ?        
1 1 1 14 20 0  o 51.00765 1.476303  26.02049       1.496335  23.77751       2.034784  28.66184       2.208101  48.61321 2.101295  53.40209 2.074231  0.000000       0.000000 
1 1 1 14 20 1  f 100.9378 1.088983  101.8298       2.189331  100.7183       2.957118  103.1781       3.256909  100.3314 1.473675  101.5442 1.603690  -1.212776      2.177967 
1 1 1 14 20 2  o 160.1728 1.939173  255.2433       6.067431  248.9161       7.741839  265.3170       9.768619  157.6486 2.455410  162.6971 3.002087  -5.048553      3.878346 
1 1 1 14 20 3  o 103.3608 1.273541  107.0248       2.538806  107.2735       3.194708  106.5985       4.182450  103.5369 1.542787  103.1847 2.026681  0.3522339      2.547082 
1 1 1 14 20 4  o 51.38531 1.039078  26.66471       1.050788  27.95764       1.388350  24.93084       1.607752  52.86045 1.313222  49.91016 1.610646  2.950291       2.078156 
1 1 1 14 20 5  o 109.9913 1.348921  121.3208       2.841988  121.7666       3.545469  120.5193       4.753417  110.2957 1.607256  109.6869 2.166812  0.6087952      2.697841 
1 1 1 14 20 6  o 91.19856 1.524902  79.79578       2.646114  94.68614       4.657525  72.69865       3.215464  97.19462 2.395979  85.20250 1.886954  11.99212       3.049805 
1 1 1 14 20 7  o 63.28922 2.154999  41.12307       1.979419  38.94825       4.936631  41.53971       2.160718  62.17110 3.970197  64.40733 1.677385  -2.236233      4.309999 
1 1 1 14 20 8  o 38.24395 1.537287  14.64039       1.175066  14.05857       1.627919  15.27329       1.697877  37.45174 2.173356  39.03616 2.174749  -1.584423      3.074575 
1 1 1 14 20 9  o 133.8767 1.739768  178.4627       4.564878  173.0957       5.855539  186.7782       7.288652  131.3736 2.228584  136.3799 2.672188  -5.006317      3.479537 
1 1 1 14 20 10 o 49.56301 1.622141  24.35986       1.434155  24.01780       1.677639  25.28841       2.764102  48.96148 1.713223  50.16454 2.755037  -1.203056      3.244281 
1 1 1 14 20 11 o 68.90495 1.136379  47.23113       1.524749  49.14017       2.476931  46.06633       1.934777  70.00045 1.769225  67.80944 1.426628  2.191010       2.272757 
1 1 1 14 20 12 o 28.39413 2.594599  7.799711       1.085332  8.799399       2.766024  7.617788       1.179961  29.26543 4.725754  27.52284 2.143604  1.742586       5.189199 
1 1 1 14 20 13 o 49.21540 1.320843  24.45307       1.295326  23.17496       1.882377  25.60265       1.785218  47.97403 1.961870  50.45676 1.769058  -2.482727      2.641685 
1 1 1 14 20 14 o 44.26402 1.500118  19.83102       1.308463  19.57595       2.024459  20.01402       1.714757  43.97922 2.301608  44.54882 1.924582  -0.5696030     3.000236 
1 1 1 14 20 15 o 58.55017 1.303845  34.80119       1.521676  32.37120       2.186574  37.08324       2.118968  56.52734 1.934085  60.57299 1.749102  -4.045654      2.607690 
1 1 1 14 20 16 o 12.22236 3.873873  -0.4557018     1.786626  0.3215784      3.271011  -0.7861860     2.132890  14.00442 6.132463  10.44031 4.735027  3.564101       7.747747 
1 1 1 14 20 17 o 11.96838 3.766801  -1.290213      2.037966  2.078460       2.824606  -4.947934      2.943295  14.77290 6.032018  9.163858 4.513304  5.609045       7.533602 
1 1 1 14 20 18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 14 21 0  o 23.87521 3.363023  8.408497       0.9485971 9.605911       1.067433  3.911097       2.068709  30.83991 1.742246  16.91051 6.496482  0.000000       0.000000 
1 1 1 14 21 1  o 60.11572 0.9682534 36.01921       1.159126  34.74770       1.557286  37.59875       1.735691  58.93189 1.321259  61.29956 1.415745  -2.367668      1.936507 
1 1 1 14 21 2  o 103.6461 1.047587  107.9831       2.139781  110.4979       2.814743  104.5398       3.293575  105.0887 1.339223  102.2034 1.611284  2.885246       2.095174 
1 1 1 14 21 3  o 138.6418 1.610095  191.7514       4.231922  190.0924       5.201355  195.0003       7.278871  137.7946 1.887358  139.4890 2.609119  -1.694397      3.220190 
1 1 1 14 21 4  o 14.34204 2.544322  2.096815       0.7243004 1.779690       0.9482510 2.540972       1.122215  13.09241 3.537498  15.59167 3.657922  -2.499268      5.088643 
1 1 1 14 21 5  o 23.35781 1.750600  5.548481       0.7901570 5.803653       1.009292  5.144455       1.270002  24.06969 2.096604  22.64592 2.804041  1.423769       3.501199 
1 1 1 14 21 6  o 82.51551 2.511980  68.27883       4.145545  68.27883       4.145545  ?              ?         82.51551 2.511980  ?        ?         ?              ?        
1 1 1 14 21 7  o 34.24250 1.370731  11.75962       0.9194079 11.80696       1.187303  11.68870       1.453064  34.33532 1.728982  34.14968 2.127493  0.1856384      2.741461 
1 1 1 14 21 8  o 139.7360 2.247898  196.4638       5.536593  196.5801       6.455664  196.1404       10.76610  139.9998 2.305598  139.4723 3.859586  0.5274811      4.495796 
1 1 1 14 21 9  o 18.87395 3.103272  3.744742       1.147056  3.720760       1.556903  3.773214       1.696428  18.81767 4.238659  18.93024 4.533758  -0.1125736     6.206544 
1 1 1 14 21 10 o 46.13033 1.458933  21.22159       1.332852  20.47126       1.752586  22.25086       2.052655  45.17811 1.939641  47.08256 2.179846  -1.904453      2.917865 
1 1 1 14 21 11 o 64.24438 1.176389  41.40327       1.510934  39.80392       2.119837  43.05480       2.154142  62.98109 1.682915  65.50768 1.644191  -2.526588      2.352779 
1 1 1 14 21 12 o 39.50669 1.326609  15.86468       1.035020  14.38721       1.546093  17.06452       1.393283  37.80080 2.045053  41.21258 1.690361  -3.411781      2.653217 
1 1 1 14 21 13 o 38.89144 1.609459  15.26611       1.251384  14.90827       1.739892  15.64960       1.801145  38.42163 2.264210  39.36126 2.287967  -0.9396324     3.218919 
1 1 1 14 21 14 f 65.38861 1.302858  42.97060       1.660182  43.73741       2.676944  42.49132       2.116334  65.80222 2.034083  64.97500 1.628576  0.8272247      2.605716 
1 1 1 14 21 15 f 19.99281 2.894988  4.310630       1.138998  3.319869       1.561117  5.438341       1.665520  17.24490 4.484836  22.74072 3.661976  -5.495821      5.789976 
1 1 1 14 21 16 o 25.13263 3.681380  7.605070       1.788660  5.274842       2.766328  9.279147       2.344726  20.85392 6.190421  29.41134 3.986092  -8.557425      7.362760 
1 1 1 14 21 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 14 21 18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 14 22 0  o 177.8418 2.312281  317.1365       8.217665  316.4245       11.55023  317.8663       11.69417  177.6420 3.253423  178.0417 3.286611  0.000000       0.000000 
1 1 1 14 22 1  o 76.82800 0.8545403 59.27460       1.295395  60.47042       1.707625  57.65366       1.988133  77.74735 1.098189  75.90866 1.309556  1.838692       1.709081 
1 1 1 14 22 2  o 7.971289 2.107979  0.5039662      0.4127178 0.6079504      0.4661949 0.1271232      0.8874912 7.927221 2.574095  8.015357 3.338912  -0.8813572E-01 4.215957 
1 1 1 14 22 3  o 43.30125 1.061553  18.27497       0.9065027 14.93180       1.182608  23.03775       1.411535  38.62453 1.530903  47.97798 1.471024  -9.353451      2.123105 
1 1 1 14 22 4  o 73.62370 1.066825  54.59007       1.540434  56.07071       2.006810  52.46633       2.403451  74.85355 1.340491  72.39386 1.659983  2.459686       2.133650 
1 1 1 14 22 5  o 21.05804 2.124272  4.392496       0.8884869 5.138342       1.344341  3.814040       1.183913  22.62508 2.970909  19.49101 3.037075  3.134071       4.248544 
1 1 1 14 22 6  o 66.96809 1.366902  45.64345       1.675634  46.75152       2.013738  43.14930       3.021211  68.33710 1.473386  65.59910 2.302784  2.737999       2.733803 
1 1 1 14 22 7  o 16.16198 3.518904  1.541348       1.054654  0.8443258      1.157898  4.935324       2.555062  10.66409 4.006157  21.65987 5.786315  -10.99578      7.037808 
1 1 1 14 22 8  o 67.48004 1.278062  45.37740       1.717509  48.18126       2.576234  43.13421       2.304302  69.34267 1.857611  65.61741 1.755862  3.725258       2.556124 
1 1 1 14 22 9  o 122.0789 1.543246  149.4594       3.767349  147.9991       5.271558  150.9838       5.385955  121.4717 2.169871  122.6861 2.195014  -1.214432      3.086491 
1 1 1 14 22 10 o 36.76074 1.214662  13.96519       0.7299502 12.81958       1.549908  14.29172       0.8274646 35.73565 2.168575  37.78584 1.094940  -2.050194      2.429323 
1 1 1 14 22 11 o 87.03676 1.128661  75.91653       1.959710  68.71236       2.726450  83.61676       2.818751  82.76005 1.647202  91.31347 1.543448  -8.553421      2.257322 
1 1 1 14 22 12 o 33.20515 1.597129  11.28537       1.033018  10.39208       1.621450  11.89565       1.340216  32.04349 2.530078  34.36682 1.949869  -2.323330      3.194258 
1 1 1 14 22 13 o 29.95680 1.788661  9.220655       1.051695  8.305418       1.600861  9.915594       1.394952  28.58619 2.800060  31.32741 2.226408  -2.741215      3.577322 
1 1 1 14 22 14 o 47.49024 1.353078  22.92012       1.276322  21.75506       1.890104  23.89665       1.730431  46.33881 2.039440  48.64166 1.778754  -2.302849      2.706156 
1 1 1 14 22 15 o 35.28360 2.664310  14.38417       1.562777  10.78800       3.005333  15.71697       1.829594  31.36833 4.790394  39.19888 2.333733  -7.830557      5.328619 
1 1 1 14 22 16 o 16.31648 4.449828  2.734792       2.268143  -1.172049      4.166430  4.380243       2.703920  13.80651 6.385394  18.82645 6.199243  -5.019941      8.899655 
1 1 1 14 22 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 14 22 18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 14 23 0  o 143.3273 1.892614  205.7913       5.419234  211.2939       7.786139  200.6211       7.547348  145.1855 2.683492  141.4691 2.669611  0.000000       0.000000 
1 1 1 14 23 1  o 145.3538 1.295747  211.7644       3.757226  214.7515       5.153592  208.3755       5.489325  146.4564 1.759429  144.2513 1.902695  2.205139       2.591494 
1 1 1 14 23 2  o 59.72215 0.9140673 36.28693       1.014245  37.36488       1.235108  34.05487       1.777287  61.11449 1.010487  58.32981 1.523480  2.784679       1.828135 
1 1 1 14 23 3  o 66.03009 1.063414  43.51343       1.402216  46.77291       2.043802  40.61472       1.927380  68.35991 1.494884  63.70027 1.512851  4.659641       2.126827 
1 1 1 14 23 4  o 88.88478 1.266820  79.07698       2.244791  78.64713       3.050759  79.58449       3.314893  88.62626 1.721137  89.14330 1.859306  -0.5170364     2.533640 
1 1 1 14 23 5  o 156.3792 1.904612  244.1410       5.804999  239.7568       7.388769  251.2112       9.383046  154.6161 2.389392  158.1422 2.966648  -3.526154      3.809225 
1 1 1 14 23 6  o 143.5836 2.206575  204.4610       5.041402  202.7411       5.616173  211.5974       11.43972  142.2522 1.974020  144.9151 3.947041  -2.662857      4.413149 
1 1 1 14 23 7  o 70.41840 1.270038  49.67844       1.788108  49.50378       2.495347  49.86277       2.563566  70.29279 1.774966  70.54402 1.816998  -0.2512360     2.540076 
1 1 1 14 23 8  o 93.27129 1.203754  86.71918       2.206675  84.88565       2.852615  89.45121       3.482095  92.06429 1.549252  94.47829 1.842802  -2.414009      2.407509 
1 1 1 14 23 9  o 98.87615 1.392286  98.11098       2.750862  96.80130       3.958877  99.33369       3.825179  98.23067 2.015092  99.52163 1.921783  -1.290955      2.784573 
1 1 1 14 23 10 o 39.21511 1.222787  15.09033       0.7360201 15.97219       1.760312  14.90349       0.8102449 39.85035 2.208652  38.57988 1.050087  1.270477       2.445573 
1 1 1 14 23 11 o 74.71915 1.209349  56.12937       1.750109  55.76893       2.851258  56.34725       2.216845  74.48804 1.913903  74.95026 1.478877  -0.4622269     2.418699 
1 1 1 14 23 12 o 13.17093 3.035100  1.577824       0.9913293 0.5125601      1.384804  2.697535       1.419752  10.45501 4.239227  15.88686 4.344685  -5.431845      6.070201 
1 1 1 14 23 13 o 59.91942 1.239225  36.12667       1.468032  36.34567       2.255960  35.96581       1.933389  60.04569 1.878537  59.79316 1.616731  0.2525330      2.478451 
1 1 1 14 23 14 f 27.26392 3.174720  7.943972       1.380182  8.270279       2.964570  7.853676       1.559498  26.88279 5.688561  27.64504 2.820575  -0.7622509     6.349439 
1 1 1 14 23 15 o 17.89024 3.557523  4.055254       1.439103  1.180932       2.712082  5.181739       1.697845  14.05355 5.844398  21.72693 4.057943  -7.673377      7.115047 
1 1 1 14 23 16 o 29.42541 4.353472  0.000000       0.000000  ?              ?         9.683905       2.562054  ?        ?         29.42541 4.353472  ?              ?        
1 1 1 14 23 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 14 24 0  o 57.83412 1.081111  33.53247       1.215132  33.52818       1.549894  33.53931       1.957524  57.84639 1.341266  57.82185 1.695938  0.000000       0.000000 
1 1 1 14 24 1  o 90.94370 0.9845592 82.98211       1.783858  85.52687       2.440756  80.06413       2.613617  92.44783 1.320072  89.43955 1.461108  3.008278       1.969118 
1 1 1 14 24 2  o 139.3409 1.547042  194.6041       4.307062  193.2829       6.219639  195.8216       5.970225  138.8797 2.239219  139.8021 2.135241  -0.9224548     3.094084 
1 1 1 14 24 3  o 34.39503 1.170434  11.48029       0.7925372 9.433418       1.024470  14.53106       1.250718  30.69414 1.668837  38.09592 1.641537  -7.401789      2.340868 
1 1 1 14 24 4  o 176.7231 2.122743  313.8547       7.369962  314.3083       9.570467  313.1939       11.55247  176.9565 2.704185  176.4897 3.272848  0.4668884      4.245486 
1 1 1 14 24 5  o 83.28966 1.854686  68.38663       3.053041  62.13474       3.964164  77.50121       4.786452  78.70369 2.518411  87.87562 2.723425  -9.171928      3.709371 
1 1 1 14 24 6  o 78.54092 1.655629  64.04152       2.487721  53.25878       3.949048  71.13596       3.203217  72.82634 2.711277  84.25549 1.900895  -11.42915      3.311258 
1 1 1 14 24 7  o 94.71031 1.325310  89.57539       2.469853  88.19221       3.205238  91.59714       3.875141  93.83000 1.708003  95.59062 2.026946  -1.760620      2.650620 
1 1 1 14 24 8  o 100.1258 1.456278  100.5865       2.911155  101.4723       4.010532  99.60011       4.232413  100.6008 1.993290  99.65073 2.123624  0.9500656      2.912556 
1 1 1 14 24 9  o 54.61333 1.568625  29.90775       1.667704  29.77115       2.125155  30.12671       2.690630  54.47657 1.950523  54.75010 2.457193  -0.2735252     3.137249 
1 1 1 14 24 10 o 36.06665 4.679551  18.67575       1.932908  8.242515       5.790474  19.98409       2.050524  27.57021 9.071912  44.56308 2.300698  -16.99287      9.359102 
1 1 1 14 24 11 o 62.35702 1.304928  39.09099       1.518297  39.27082       2.684993  39.00646       1.840884  62.38940 2.151803  62.32463 1.476851  0.6476212E-01  2.609855 
1 1 1 14 24 12 o 19.42222 2.451857  3.878128       0.9265457 4.619192       1.386426  3.280028       1.245535  21.27413 3.258480  17.57030 3.664521  3.703829       4.903713 
1 1 1 14 24 13 o 23.19282 2.338749  5.528676       1.084773  5.544242       1.543825  5.513496       1.524558  23.22191 3.324069  23.16374 3.290829  0.5817223E-01  4.677498 
1 1 1 14 24 14 o 31.15870 3.338471  11.15205       1.911736  8.073593       2.907844  13.49560       2.537122  26.43260 5.664334  35.88480 3.535093  -9.452198      6.676943 
1 1 1 14 24 15 o 40.62503 2.851249  20.06461       1.921615  12.49938       3.453094  23.45844       2.312819  33.43237 5.164298  47.81768 2.418373  -14.38531      5.702499 
1 1 1 14 24 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 14 24 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 14 25 0  o 20.90996 2.113684  5.092952       0.6475311 5.534810       0.7532198 3.841500       1.267615  23.34996 1.628900  18.46996 3.900940  0.000000       0.000000 
1 1 1 14 25 1  o 119.4302 1.239230  142.9051       2.935420  143.2903       3.910339  142.4078       4.443136  119.6262 1.634398  119.2341 1.863199  0.3921585      2.478461 
1 1 1 14 25 2  o 137.8514 1.401935  189.4152       3.804130  184.9960       4.932481  195.9026       5.976228  135.8997 1.814751  139.8031 2.137372  -3.903473      2.803869 
1 1 1 14 25 3  o 93.15387 1.219441  86.85821       2.217211  86.68198       2.839787  87.13338       3.548544  93.04816 1.525977  93.25957 1.902509  -0.2114182     2.438882 
1 1 1 14 25 4  f 80.08195 1.504945  65.43096       2.301872  68.48748       2.896192  60.18858       3.792956  82.69549 1.751118  77.46843 2.448066  5.227058       3.009891 
1 1 1 14 25 5  o 46.43480 1.294458  21.69434       1.196392  20.39721       1.746100  22.84218       1.642552  45.11580 1.935132  47.75380 1.719812  -2.638004      2.588917 
1 1 1 14 25 6  o 90.08141 1.241772  81.09547       2.169855  80.49235       2.747004  82.09615       3.538363  89.65638 1.531962  90.50644 1.954758  -0.8500595     2.483543 
1 1 1 14 25 7  o 30.93470 1.832574  9.628788       1.131298  8.962746       1.608632  10.28056       1.591302  29.86899 2.692813  32.00040 2.486378  -2.131414      3.665149 
1 1 1 14 25 8  o 90.96422 1.283177  83.30883       2.286661  84.74635       2.964180  81.19600       3.593611  91.96259 1.611623  89.96584 1.997208  1.996742       2.566353 
1 1 1 14 25 9  o 57.52593 1.424269  33.21169       1.442457  33.16294       1.679863  33.34853       2.814441  57.51269 1.460428  57.53917 2.445674  -0.2648163E-01 2.848538 
1 1 1 14 25 10 o 50.12469 1.456137  25.15035       1.455965  23.59101       1.974221  27.00979       2.155837  48.43242 2.038119  51.81697 2.080242  -3.384548      2.912274 
1 1 1 14 25 11 o 19.83252 2.178199  4.083207       0.6619043 4.037626       1.487053  4.094468       0.7391655 19.49131 3.952466  20.17373 1.832000  -0.6824284     4.356399 
1 1 1 14 25 12 o 34.37000 1.324221  11.79985       0.7826959 12.11762       1.590249  11.69826       0.8991431 34.60422 2.297768  34.13578 1.317010  0.4684410      2.648443 
1 1 1 14 25 13 o 60.65037 1.275914  37.33310       1.521611  36.36611       2.362364  38.01873       1.989199  59.91270 1.971505  61.38805 1.620184  -1.475349      2.551828 
1 1 1 14 25 14 o 42.42707 2.383282  19.53793       1.920591  16.18777       3.071529  21.68871       2.461053  38.97535 3.940350  45.87880 2.682123  -6.903458      4.766565 
1 1 1 14 25 15 o 24.36243 6.041368  8.475819       3.439212  8.006553       4.043809  9.702676       6.538498  24.18157 7.547864  24.54329 9.435159  -0.3617229     12.08274 
1 1 1 14 25 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 14 25 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 14 26 0  o 126.4112 1.704504  160.2174       4.303911  160.6417       6.001215  159.7679       6.175838  126.5888 2.372216  126.2336 2.448248  0.000000       0.000000 
1 1 1 14 26 1  o 66.78722 0.7924364 44.60081       1.058107  45.98581       1.520645  43.30078       1.473259  67.79163 1.121558  65.78281 1.119790  2.008820       1.584873 
1 1 1 14 26 2  o 114.0065 1.326593  130.2216       2.807704  130.2615       3.390500  130.1346       5.008686  114.0707 1.486140  113.9423 2.197904  0.1283798      2.653186 
1 1 1 14 26 3  o 167.3441 1.715821  277.5972       5.568919  293.9969       9.176916  268.0375       7.006480  171.1568 2.680851  163.5314 2.142243  7.625381       3.431641 
1 1 1 14 26 4  o 128.5365 1.640982  165.5470       4.182501  164.2951       5.553599  167.1876       6.357462  128.0012 2.169354  129.0718 2.462762  -1.070602      3.281965 
1 1 1 14 26 5  o 82.39053 1.460587  68.15178       2.094544  68.25693       2.425899  67.84377       4.151692  82.56597 1.469067  82.21510 2.524896  0.3508682      2.921174 
1 1 1 14 26 6  o 81.24973 1.273055  66.04460       2.065107  64.45549       2.824785  67.86896       3.026658  80.20519 1.760974  82.29425 1.838925  -2.089058      2.546109 
1 1 1 14 26 7  o 32.20779 1.511925  10.50382       0.9421428 10.79817       1.199314  10.02939       1.522592  32.81785 1.827229  31.59774 2.409338  1.220110       3.023851 
1 1 1 14 26 8  o 70.68681 1.188190  49.94976       1.622501  49.50638       2.040853  50.71137       2.674770  70.28698 1.451800  71.08663 1.881345  -0.7996521     2.376380 
1 1 1 14 26 9  f 43.95827 1.353798  18.51354       1.100754  17.19654       1.305392  21.75435       2.047749  41.40797 1.576257  46.50857 2.201475  -5.100597      2.707596 
1 1 1 14 26 10 o 29.80864 2.351269  8.664207       1.331651  7.848619       1.615038  10.39617       2.353511  27.79038 2.905751  31.82691 3.697361  -4.036530      4.702538 
1 1 1 14 26 11 o 38.97847 1.266040  15.05744       0.8097823 15.69301       1.765402  14.88807       0.9113080 39.42390 2.238999  38.53304 1.182502  0.8908615      2.532080 
1 1 1 14 26 12 o 17.64361 2.580460  3.672538       0.7189756 2.560472       1.608426  3.950231       0.8037459 15.50873 4.744112  19.77848 2.031870  -4.269746      5.160920 
1 1 1 14 26 13 o 38.34026 1.505659  14.90671       1.148898  15.25667       1.719948  14.62475       1.543853  38.71870 2.221082  37.96182 2.033429  0.7568817      3.011318 
1 1 1 14 26 14 o 13.33581 3.685904  1.571591       1.348977  -1.593016      3.398091  2.163612       1.469751  12.53470 5.785518  14.13692 4.568515  -1.602219      7.371808 
1 1 1 14 26 15 o 26.59704 6.242897  10.41838       3.417540  9.554522       3.797700  14.09670       7.836555  26.53467 7.038929  26.65942 10.31254  -0.1247501     12.48579 
1 1 1 14 26 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 14 27 0  o 116.5493 1.921181  136.4321       4.296536  135.9167       7.140257  136.7247       5.379436  116.3184 3.074025  116.7801 2.305236  0.000000       0.000000 
1 1 1 14 27 1  o 120.7870 1.350965  146.1712       3.263454  145.0754       4.590457  147.2909       4.640389  120.3297 1.907449  121.2443 1.913652  -0.9145737     2.701930 
1 1 1 14 27 2  o 36.78546 0.9371791 13.60220       0.6848258 14.10539       0.9267078 12.99679       1.016486  37.54060 1.234274  36.03033 1.410598  1.510265       1.874358 
1 1 1 14 27 3  o 103.3870 1.101706  106.6807       2.258765  109.7575       3.446425  104.3640       2.990602  104.6806 1.646162  102.0934 1.464641  2.587227       2.203412 
1 1 1 14 27 4  o 143.8257 1.678761  208.7794       4.656857  212.3531       5.883596  202.7858       7.619561  145.5486 2.021179  142.1027 2.681005  3.445862       3.357522 
1 1 1 14 27 5  o 13.29151 2.540762  1.771942       0.7939673 3.049133       1.089627  0.3262316      1.159286  17.12037 3.300016  9.462650 3.864166  7.657722       5.081524 
1 1 1 14 27 6  o 56.09904 1.127953  31.35537       1.236211  30.73279       1.579375  32.34009       1.986290  55.39490 1.425560  56.80317 1.748397  -1.408268      2.255906 
1 1 1 14 27 7  o 69.45901 1.137958  48.14270       1.539381  47.44941       1.958337  49.26382       2.490332  68.82413 1.422711  70.09389 1.776426  -1.269768      2.275917 
1 1 1 14 27 8  o 108.5802 1.512981  118.7151       3.279788  121.7943       4.542926  115.3629       4.739988  110.0738 2.063582  107.0865 2.213159  2.987350       3.025961 
1 1 1 14 27 9  o 11.89570 2.919925  1.334999       0.8793161 1.823810       1.062233  0.2707885      1.567341  13.20487 3.810605  10.58653 4.425283  2.618336       5.839850 
1 1 1 14 27 10 o 8.557580 2.533501  -0.3834004     0.8733092 0.8856778      1.046130  -3.301187      1.586238  10.36808 3.825058  6.747085 3.323169  3.620990       5.067003 
1 1 1 14 27 11 o 12.36085 2.666055  0.9812230      0.6100869 2.895073       1.454493  0.5726134      0.6720659 16.37625 4.361608  8.345448 3.067209  8.030797       5.332110 
1 1 1 14 27 12 o 19.16745 2.272822  3.856173       0.6656957 3.863529       1.511711  3.854403       0.7414564 18.81434 4.129896  19.52056 1.899168  -0.7062225     4.545644 
1 1 1 14 27 13 o 40.58719 2.820872  19.97055       1.198820  14.58649       3.942024  20.51924       1.258424  36.05507 5.466672  45.11932 1.394551  -9.064251      5.641744 
1 1 1 14 27 14 o 33.89264 3.342457  12.69528       2.258909  12.67449       3.316964  12.71326       3.084813  33.73512 4.916189  34.05015 4.529809  -0.3150330     6.684915 
1 1 1 14 27 15 o 12.54017 4.315942  -2.415036      2.772672  -1.981056      3.073690  -4.310813      6.424198  10.98374 5.204793  14.09661 6.886186  -3.112864      8.631885 
1 1 1 14 27 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 14 28 0  o 43.36546 1.191326  19.01208       0.9686576 19.22403       1.187842  18.59135       1.673591  43.77018 1.359796  42.96074 1.956524  0.000000       0.000000 
1 1 1 14 28 1  o 9.910226 2.173548  0.9690390      0.4736407 0.8511992      0.6343072 1.117545       0.7120759 9.327332 2.999964  10.49312 3.146024  -1.165787      4.347097 
1 1 1 14 28 2  o 110.2154 1.137478  121.9961       2.470714  123.7018       3.241897  119.6325       3.816153  111.1520 1.458318  109.2789 1.746061  1.873039       2.274955 
1 1 1 14 28 3  o 48.27614 0.7950534 23.27769       0.7583597 23.03011       0.9953856 23.62021       1.170807  47.97362 1.037430  48.57866 1.205064  -0.6050415     1.590107 
1 1 1 14 28 4  o 38.59914 1.179306  14.98787       0.8966643 15.30438       1.177509  14.55102       1.383371  39.09252 1.506054  38.10575 1.815173  0.9867668      2.358612 
1 1 1 14 28 5  o 45.70055 1.143913  21.03713       1.038060  22.03352       1.407604  19.84915       1.536992  46.89947 1.500661  44.50162 1.726894  2.397846       2.287826 
1 1 1 14 28 6  o 27.94978 2.098672  8.254739       0.9453090 8.547712       1.070160  7.214314       2.016689  29.19618 1.832705  26.70338 3.776095  2.492800       4.197344 
1 1 1 14 28 7  f 74.46746 1.325436  55.68205       1.973768  54.45853       2.769409  56.94509       2.813780  73.63525 1.880491  75.29967 1.868388  -1.664413      2.650872 
1 1 1 14 28 8  o 23.64273 1.895844  5.654142       0.8663503 5.691182       1.095134  5.592194       1.416302  23.77493 2.303128  23.51053 3.012059  0.2643986      3.791687 
1 1 1 14 28 9  o 61.18391 1.248492  37.91294       1.513812  40.03443       2.044847  35.34034       2.251790  63.11883 1.619839  59.24898 1.900277  3.869854       2.496984 
1 1 1 14 28 10 o 44.77555 1.365497  20.59895       1.166458  21.67232       1.468586  18.76450       1.919904  46.44066 1.581142  43.11045 2.226728  3.330215       2.730994 
1 1 1 14 28 11 o 51.09287 1.171690  25.74387       1.009817  27.27341       2.126491  25.29852       1.147450  51.96597 2.046042  50.21977 1.142428  1.746201       2.343380 
1 1 1 14 28 12 o 40.03169 3.064174  18.63596       1.003689  15.25817       4.423308  18.81931       1.030570  36.79009 6.011549  43.27329 1.190769  -6.483200      6.128348 
1 1 1 14 28 13 f 12.27095 3.739768  0.6498547      0.5679588 1.757620       3.893248  0.6257667      0.5741007 16.36920 6.914811  8.172702 2.851115  8.196494       7.479537 
1 1 1 14 28 14 o 12.59266 4.055471  -0.5107298     2.217915  -2.741440      3.968651  0.5023940      2.674562  12.39455 5.892639  12.79077 5.573527  -0.3962116     8.110943 
1 1 1 14 28 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 14 28 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 14 29 0  f 31.15512 1.460602  10.20778       0.8162605 10.77201       0.9846363 8.968017       1.459555  32.70451 1.512283  29.60573 2.499287  0.000000       0.000000 
1 1 1 14 29 1  o 25.10665 1.054761  6.315576       0.5266291 6.343109       0.7088949 6.281668       0.7866989 25.16967 1.408232  25.04363 1.570657  0.1260414      2.109521 
1 1 1 14 29 2  o 15.67878 1.717043  2.367966       0.5134273 2.160759       0.6257406 2.794882       0.8981810 14.67824 2.131525  16.67933 2.692498  -2.001087      3.434086 
1 1 1 14 29 3  o 48.74751 0.8472520 23.95206       0.8035080 24.53136       1.030450  23.05345       1.283408  49.51063 1.040635  47.98438 1.337319  1.526253       1.694504 
1 1 1 14 29 4  o 104.5917 1.318706  109.9200       2.723202  108.2769       4.183736  111.1278       3.587118  103.8881 2.013578  105.2952 1.703362  -1.407120      2.637412 
1 1 1 14 29 5  o 86.19526 1.242244  74.64786       2.133213  76.48096       2.912944  72.52779       3.132662  87.35004 1.667397  85.04048 1.841865  2.309555       2.484488 
1 1 1 14 29 6  o 51.52203 1.242886  26.65420       1.279682  26.43357       1.842994  26.85961       1.778231  51.31179 1.795877  51.73226 1.718687  -0.4204636     2.485771 
1 1 1 14 29 7  o 55.23798 1.525094  31.26013       1.418902  31.77402       1.624880  29.60995       2.911770  56.29745 1.443120  54.17850 2.687201  2.118950       3.050187 
1 1 1 14 29 8  o 83.04677 1.530825  69.27752       2.542602  69.27752       2.542602  ?              ?         83.04677 1.530825  ?        ?         ?              ?        
1 1 1 14 29 9  o 85.37862 1.282438  73.43753       2.131891  73.72039       2.723510  72.98997       3.425785  85.65314 1.589848  85.10410 2.012703  0.5490417      2.564876 
1 1 1 14 29 10 o 75.90808 1.388604  58.11282       2.107433  58.69240       3.025274  57.56641       2.937390  76.26907 1.983291  75.54710 1.944078  0.7219620      2.777208 
1 1 1 14 29 11 o 29.37840 1.158163  8.322798       0.6179830 9.629051       1.183507  7.833136       0.7246125 30.84579 1.918426  27.91101 1.298077  2.934780       2.316325 
1 1 1 14 29 12 o 25.57416 4.571815  8.245175       0.7783886 6.153787       6.224243  8.278403       0.7845477 22.48447 9.040635  28.66386 1.368531  -6.179388      9.143629 
1 1 1 14 29 13 o 23.50025 4.486849  6.665327       2.128134  7.266466       3.350099  6.258628       2.755542  24.16238 6.702145  22.83812 5.967287  1.324259       8.973698 
1 1 1 14 29 14 o 18.98877 5.382910  4.351009       2.786698  3.337344       3.234149  7.272943       5.490957  16.71979 6.588183  21.25775 8.514619  -4.537958      10.76582 
1 1 1 14 29 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 14 30 0  o 5.434883 2.693018  -1.277716      1.017477  -0.8494897     1.491012  -1.650931      1.391951  5.937430 4.079884  4.932335 3.516239  0.000000       0.000000 
1 1 1 14 30 1  f 115.5197 1.197764  134.0579       2.757859  129.3816       4.028604  138.1822       3.783345  113.6071 1.773043  117.4323 1.610862  -3.825256      2.395529 
1 1 1 14 30 2  o 152.0574 1.486794  232.7708       4.433876  235.9154       5.754787  228.1772       6.955324  153.3798 1.875993  150.7350 2.307136  2.644760       2.973588 
1 1 1 14 30 3  f 104.6188 1.234792  109.6629       2.582733  107.8219       3.594937  111.6269       3.712996  103.7136 1.733108  105.5239 1.759315  -1.810318      2.469585 
1 1 1 14 30 4  o 73.20532 1.135351  53.93600       1.654699  56.54990       2.270660  50.97599       2.416323  75.11462 1.511463  71.29602 1.694571  3.818604       2.270703 
1 1 1 14 30 5  f 76.13805 1.384092  56.64859       2.015239  63.61600       3.474442  53.11626       2.473889  79.52520 2.184491  72.75091 1.700246  6.774292       2.768183 
1 1 1 14 30 6  o 63.60865 1.128729  40.49950       1.427005  39.84526       1.907314  41.33137       2.150720  63.03627 1.512871  64.18104 1.675510  -1.144772      2.257457 
1 1 1 14 30 7  f 67.04072 1.467650  45.41633       1.687985  45.52938       1.942259  45.06738       3.412379  67.34738 1.441971  66.73405 2.556700  0.6133270      2.935301 
1 1 1 14 30 8  o 60.97742 1.194586  37.36155       1.430490  37.29339       1.854500  37.46167       2.247794  60.93882 1.521608  61.01603 1.841970  -0.7720566E-01 2.389172 
1 1 1 14 30 9  o 85.28088 1.277808  72.88675       2.098843  71.96317       2.627170  74.51617       3.489547  84.61465 1.552432  85.94712 2.030055  -1.332474      2.555615 
1 1 1 14 30 10 o 22.18468 2.183883  4.735170       0.8944837 4.293729       1.056059  5.855861       1.682655  20.54819 2.569714  23.82117 3.531848  -3.272970      4.367765 
1 1 1 14 30 11 o 44.28515 1.223737  20.65115       0.9354765 18.14654       1.812413  21.56072       1.092210  42.25198 2.144767  46.31832 1.179026  -4.066338      2.447474 
1 1 1 14 30 12 o 16.16311 3.570292  2.338353       1.183255  1.547118       1.372937  4.623123       2.333023  12.47306 4.403380  19.85317 5.621227  -7.380116      7.140584 
1 1 1 14 30 13 o 24.30544 4.110705  7.417027       1.942794  6.496680       3.173153  7.968910       2.457190  22.36867 6.627945  26.24221 4.864353  -3.873547      8.221411 
1 1 1 14 30 14 o 13.55662 4.205186  1.120080       2.127602  1.114522       2.651324  1.130135       3.565643  13.01454 5.608263  14.09870 6.267516  -1.084155      8.410373 
1 1 1 14 30 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 14 31 0  o 34.80275 1.437652  12.47243       0.8790170 12.73406       1.034213  11.79159       1.668334  35.57903 1.458712  34.02648 2.477809  0.000000       0.000000 
1 1 1 14 31 1  o 35.12555 0.8743965 12.34103       0.6139162 11.84203       0.8522742 12.87918       0.8850714 34.38830 1.239192  35.86279 1.233969  -1.474495      1.748793 
1 1 1 14 31 2  o 91.83157 1.075238  83.63186       1.956440  78.36790       2.566534  90.93359       3.022758  88.42879 1.451187  95.23437 1.587010  -6.805580      2.150475 
1 1 1 14 31 3  o 63.17130 0.8254433 39.92553       1.033766  39.62435       1.371657  40.32155       1.572835  62.90250 1.090304  63.44010 1.239622  -0.5376053     1.650887 
1 1 1 14 31 4  o 11.02837 2.659345  1.109332       0.7485570 0.2889889      1.182139  1.658442       0.9671654 9.425710 3.884378  12.63103 3.633189  -3.205316      5.318689 
1 1 1 14 31 5  o 28.93950 1.503302  8.487427       0.8533947 8.784402       1.115049  8.067506       1.325923  29.57273 1.885267  28.30626 2.342102  1.266462       3.006604 
1 1 1 14 31 6  o 15.75278 2.927597  2.337775       0.8875143 1.758991       1.060231  3.692968       1.622343  12.97753 3.827161  18.52804 4.431267  -5.550508      5.855193 
1 1 1 14 31 7  o 46.47677 1.223772  21.73815       1.110971  21.81423       1.427049  21.62109       1.770095  46.60727 1.530930  46.34627 1.909641  0.2610016      2.447545 
1 1 1 14 31 8  f 9.859138 2.821035  0.4973184      0.8282453 0.6082907      1.006828  0.2650233      1.456693  9.517962 3.693392  10.20032 4.265185  -0.6823540     5.642069 
1 1 1 14 31 9  o 53.19404 1.184392  27.56337       1.186832  25.89820       1.433655  31.18970       2.115677  50.77309 1.411826  55.61499 1.902074  -4.841896      2.368784 
1 1 1 14 31 10 o 50.42899 1.330398  25.77352       1.254810  25.83417       1.526905  25.64734       2.202286  50.62924 1.507928  50.22875 2.192257  0.4004936      2.660796 
1 1 1 14 31 11 o 19.58005 2.462884  3.785547       0.9093072 6.897976       1.487936  1.930269       1.148785  25.82405 2.880911  13.33604 3.995440  12.48801       4.925768 
1 1 1 14 31 12 o 16.62164 3.363847  3.458940       1.208421  4.144214       1.387372  1.304687       2.459853  19.49521 3.692363  13.74807 5.623907  5.747134       6.727695 
1 1 1 14 31 13 o 11.69185 3.415138  0.7774046      1.111967  0.5187101      1.262568  1.671874       2.347708  9.719375 4.011376  13.66433 5.528249  -3.944959      6.830276 
1 1 1 14 31 14 o 12.66204 5.584882  1.206649       2.758116  1.206649       2.758116  ?              ?         12.66204 5.584882  ?        ?         ?              ?        
1 1 1 14 32 0  o 6.658606 2.991647  0.2135758      0.7118010 0.1178201      0.8118395 0.5318727      1.480144  5.440823 3.471494  7.876389 4.873247  0.000000       0.000000 
1 1 1 14 32 1  o 85.11383 0.9159611 72.54234       1.558357  74.02673       2.249319  71.17218       2.161031  85.94878 1.308523  84.27888 1.282071  1.669891       1.831922 
1 1 1 14 32 2  o 115.2536 1.265095  133.3692       2.912977  133.9494       4.031754  132.7356       4.213387  115.5266 1.744947  114.9806 1.832217  0.5459976      2.530190 
1 1 1 14 32 3  o 6.825439 2.068855  -0.1348487     0.5342094 0.3156177      0.6721160 -0.9075927     0.8803004 7.565968 2.996355  6.084912 2.853505  1.481056       4.137709 
1 1 1 14 32 4  o 36.42548 1.134598  13.28196       0.8246249 12.83203       1.121318  13.81190       1.216932  35.75850 1.567905  37.09247 1.640403  -1.333973      2.269195 
1 1 1 14 32 5  f 23.42958 1.624649  5.498230       0.7579966 4.919506       1.021300  6.207975       1.131014  22.06684 2.314106  24.79232 2.280977  -2.725483      3.249299 
1 1 1 14 32 6  o 69.39372 1.172344  48.45643       1.614442  48.90755       2.158781  47.88395       2.431869  69.78294 1.546783  69.00452 1.762108  0.7784195      2.344688 
1 1 1 14 32 7  o 19.02538 2.944345  3.659924       0.9276488 3.553351       1.040175  4.074092       2.050552  18.70983 2.779754  19.34093 5.191305  -0.6311016     5.888691 
1 1 1 14 32 8  o 72.53734 1.394867  53.31720       2.014406  49.44829       2.916627  56.84603       2.785496  69.97298 2.084110  75.10169 1.854483  -5.128716      2.789735 
1 1 1 14 32 9  o 106.7289 1.556755  115.7191       3.321746  118.1879       4.670267  113.1914       4.725538  107.9090 2.163983  105.5489 2.238555  2.360191       3.113511 
1 1 1 14 32 10 o 23.31504 2.181055  5.415676       0.9697046 4.951854       1.182890  6.366081       1.693260  21.94943 2.694581  24.68065 3.430340  -2.731216      4.362109 
1 1 1 14 32 11 o 33.93747 2.353364  11.78789       1.597345  11.78789       1.597345  ?              ?         33.93747 2.353364  ?        ?         ?              ?        
1 1 1 14 32 12 o 13.07657 3.690420  1.273512       1.279964  0.9728346      1.470936  2.211184       2.597581  11.18675 4.431939  14.96640 5.902095  -3.779649      7.380841 
1 1 1 14 32 13 o 13.99394 3.708802  1.397801       1.172951  0.7045528      1.303282  4.353132       2.690899  10.06948 4.102084  17.91840 6.180109  -7.848927      7.417603 
1 1 1 14 32 14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 14 33 0  o 5.072198 3.281189  0.2891887E-01  0.7573331 0.2891887E-01  0.7573331 0.2891887E-01  0.7573331 5.072198 3.281189  5.072198 3.281189  0.000000       0.000000 
1 1 1 14 33 1  o 70.54433 1.184671  49.59608       1.576862  51.04889       2.745823  48.88118       1.926147  71.26553 1.926473  69.82313 1.379304  1.442406       2.369342 
1 1 1 14 33 2  o 28.78134 1.039981  8.227771       0.5818699 7.969188       0.7352350 8.661186       0.9518722 28.19257 1.303951  29.37010 1.620478  -1.177528      2.079961 
1 1 1 14 33 3  o 25.52278 1.474148  6.875821       0.5965258 7.092587       0.6709390 6.057985       1.303226  26.59277 1.261506  24.45279 2.664779  2.139988       2.948296 
1 1 1 14 33 4  o 64.45617 1.094938  41.17860       1.399147  45.87553       2.160053  37.78346       1.836478  67.57150 1.598347  61.34085 1.496946  6.230648       2.189876 
1 1 1 14 33 5  o 81.46352 1.074298  66.64329       1.747531  66.75276       2.545119  66.54565       2.403704  81.51706 1.561096  81.40999 1.476295  0.1070709      2.148597 
1 1 1 14 33 6  o 31.46143 1.413220  10.11624       0.8650434 10.65579       1.119645  9.317245       1.362515  32.54863 1.719958  30.37424 2.242879  2.174393       2.826440 
1 1 1 14 33 7  o 33.00346 1.793846  10.89633       1.174790  12.35827       1.804249  9.820338       1.547871  34.88874 2.585719  31.11819 2.487084  3.770546       3.587691 
1 1 1 14 33 8  o 52.57981 1.186607  27.80979       1.215888  27.59221       1.551266  28.15639       1.957923  52.36103 1.481317  52.79860 1.854143  -0.4375610     2.373215 
1 1 1 14 33 9  f 74.22015 1.356898  55.59240       2.009822  52.38401       2.735072  59.35846       2.963256  71.91031 1.901725  76.52999 1.936010  -4.619682      2.713796 
1 1 1 14 33 10 o 38.36594 1.813127  15.80010       1.321154  18.15041       1.714147  12.36100       2.073519  42.23322 2.029382  34.49867 3.005216  7.734550       3.626253 
1 1 1 14 33 11 o 22.58112 3.029028  6.267911       1.208156  7.322324       1.470207  4.075108       2.120182  26.56684 2.766997  18.59540 5.389226  7.971445       6.058055 
1 1 1 14 33 12 o 41.89265 3.309063  0.000000       0.000000  ?              ?         18.89632       2.772508  ?        ?         41.89265 3.309063  ?              ?        
1 1 1 14 33 13 o 15.60235 6.239156  3.511323       2.941395  3.511323       2.941395  ?              ?         15.60235 6.239156  ?        ?         ?              ?        
1 1 1 14 34 0  o 12.17847 2.580225  2.433497       0.7087882 3.083756       0.7951480 -0.8173552E-01 1.563846  17.32998 2.316514  7.026963 4.611291  0.000000       0.000000 
1 1 1 14 34 1  o 53.22733 0.7916979 28.39817       0.8427632 28.38016       1.197195  28.41586       1.186570  53.21000 1.124972  53.24465 1.114263  -0.3464508E-01 1.583396 
1 1 1 14 34 2  o 41.07490 1.034061  17.07211       0.8189870 17.46807       1.036115  16.41275       1.337035  41.73683 1.241248  40.41297 1.654216  1.323860       2.068121 
1 1 1 14 34 3  o 33.67915 0.9940196 11.80754       0.6449857 14.08146       0.8656861 8.970265       0.9669945 37.47950 1.154879  29.87881 1.618194  7.600691       1.988039 
1 1 1 14 34 4  o 53.61602 0.9522829 28.85772       1.015144  28.75089       1.518736  28.94400       1.364826  53.51599 1.418955  53.71605 1.270408  -0.2000580     1.904566 
1 1 1 14 34 5  o 75.63792 1.208384  57.35770       1.792343  58.56558       2.841110  56.55918       2.310029  76.25419 1.862921  75.02164 1.539575  1.232544       2.416768 
1 1 1 14 34 6  o 50.41660 1.255196  26.26258       1.174192  23.76314       2.039229  27.50229       1.436165  48.50307 2.102164  52.33012 1.372216  -3.827042      2.510393 
1 1 1 14 34 7  o 42.89722 1.267646  19.01335       1.058243  21.16285       1.399312  16.14150       1.617436  45.85098 1.525935  39.94348 2.024655  5.907497       2.535292 
1 1 1 14 34 8  o 68.18317 1.292884  47.06613       1.761688  45.17319       2.499977  48.93331       2.482916  66.80175 1.871191  69.56459 1.784612  -2.762840      2.585768 
1 1 1 14 34 9  o 22.99194 2.111609  5.301142       0.9496868 4.656064       1.199923  6.382732       1.553741  21.22546 2.826613  24.75841 3.137805  -3.532944      4.223217 
1 1 1 14 34 10 o 11.55585 3.006746  1.100601       1.007973  1.989892       1.282587  -0.3358076     1.630060  13.53915 4.255780  9.572555 4.248580  3.966592       6.013492 
1 1 1 14 34 11 o 13.45141 3.273899  2.065022       1.097802  2.586060       1.269238  0.5175974      2.187325  15.04657 4.104852  11.85624 5.101357  3.190331       6.547798 
1 1 1 14 34 12 o 34.94261 2.440932  14.10523       1.586330  17.84166       2.127064  9.422599       2.381206  41.13320 2.585580  28.75202 4.140938  12.38118       4.881864 
1 1 1 14 34 13 o 12.78554 5.724800  0.9015478      3.023047  0.9015478      3.023047  ?              ?         12.78554 5.724800  ?        ?         ?              ?        
1 1 1 14 35 0  o 10.76576 3.443455  1.680308       0.7606886 1.668656       0.9077267 1.707793       1.394103  10.92859 4.328749  10.60293 5.356440  0.000000       0.000000 
1 1 1 14 35 1  o 43.31392 0.9221447 18.82191       0.7975973 18.81165       1.097752  18.83338       1.160836  43.30534 1.267456  43.32249 1.339761  -0.1715469E-01 1.844289 
1 1 1 14 35 2  o 34.61522 1.367336  11.57457       0.8693747 13.32037       1.631014  10.88170       1.027510  36.32047 2.245310  32.90998 1.561092  3.410488       2.734672 
1 1 1 14 35 3  o 121.8211 1.714663  149.3459       3.648846  151.8822       7.219406  148.4757       4.228722  122.1640 2.954800  121.4781 1.740528  0.6859207      3.429327 
1 1 1 14 35 4  o 25.04754 1.706649  6.234025       0.8039197 6.717239       1.422652  6.007339       0.9744098 25.69529 2.768313  24.39980 1.996758  1.295488       3.413298 
1 1 1 14 35 5  o 38.41252 1.074566  14.81949       0.8250802 15.29906       1.191185  14.37722       1.143929  39.00830 1.526835  37.81675 1.512463  1.191551       2.149132 
1 1 1 14 35 6  o 49.79465 1.075734  25.03806       1.067901  27.02024       1.499101  22.99586       1.521631  51.81771 1.446514  47.77158 1.592612  4.046131       2.151468 
1 1 1 14 35 7  o 17.57365 2.283445  3.404455       0.7299592 2.827994       1.246884  3.705040       0.9003781 16.08418 3.908896  19.06311 2.361572  -2.978928      4.566890 
1 1 1 14 35 8  o 33.21512 1.577810  11.25124       1.044681  10.06567       1.453872  12.51679       1.502114  31.38130 2.316462  35.04894 2.142881  -3.667635      3.155619 
1 1 1 14 35 9  o 36.56413 1.822019  13.51576       1.241143  13.12185       1.494824  14.39003       2.226959  35.89495 2.082221  37.23330 2.990547  -1.338352      3.644038 
1 1 1 14 35 10 o 12.12917 3.274597  1.019310       0.9558608 0.6432946      1.084026  2.333383       2.026501  9.580207 3.801762  14.67813 5.332782  -5.097919      6.549195 
1 1 1 14 35 11 o 22.67117 3.149193  6.554019       1.228603  7.221300       1.448716  4.844845       2.318581  26.07882 2.777573  19.26352 5.652853  6.815298       6.298385 
1 1 1 14 35 12 o 12.13033 3.792526  0.7645543      1.799295  -0.3972412E-01 3.034945  1.200455       2.234299  12.01557 5.514180  12.24509 5.208343  -0.2295198     7.585052 
1 1 1 14 36 0  o 25.88403 1.785496  7.050475       0.7990451 7.188695       0.9394434 6.688917       1.519410  26.58736 1.783031  25.18069 3.093991  0.000000       0.000000 
1 1 1 14 36 1  o 32.10999 0.9418806 10.42431       0.6005114 11.24610       0.8242218 9.494535       0.8767089 33.47765 1.231003  30.74232 1.425899  2.735331       1.883761 
1 1 1 14 36 2  o 69.57484 1.561718  46.18727       1.449480  45.28650       1.545405  52.77486       4.179255  67.19375 1.149962  71.95593 2.904038  -4.762184      3.123435 
1 1 1 14 36 3  o 43.04004 1.029557  18.60803       0.8835597 18.70679       1.302711  18.52390       1.202393  43.13784 1.509940  42.94225 1.400012  0.1955948      2.059115 
1 1 1 14 36 4  o 37.41552 1.275077  13.78630       0.8883499 15.02515       1.606996  13.24112       1.066046  38.54459 2.084593  36.28645 1.468932  2.258148       2.550154 
1 1 1 14 36 5  o 12.36938 2.511490  1.642698       0.6640514 1.286411       0.9708331 1.955944       0.9103071 11.26772 3.714617  13.47104 3.381118  -2.203327      5.022980 
1 1 1 14 36 6  o 35.17949 1.463740  12.32659       1.013547  13.88831       1.614409  11.31058       1.302151  36.95356 2.184375  33.40542 1.949011  3.548138       2.927480 
1 1 1 14 36 7  o 13.37814 2.621341  1.773080       0.7156335 2.735363       1.207201  1.251695       0.8886027 15.76262 3.855822  10.99366 3.552233  4.768962       5.242682 
1 1 1 14 36 8  o 27.32823 2.073479  7.463284       1.039654  7.066081       1.230789  8.452613       1.942439  26.27860 2.341807  28.37785 3.422456  -2.099245      4.146959 
1 1 1 14 36 9  o 48.09027 2.405347  25.49318       2.203403  18.04740       3.241913  31.88557       3.003850  40.79296 3.973619  55.38758 2.711664  -14.59462      4.810693 
1 1 1 14 36 10 o 12.55215 3.152462  1.648732       1.107912  2.549000       1.359774  -0.1292571     1.910933  14.78829 4.325643  10.31600 4.587033  4.472290       6.304923 
1 1 1 14 36 11 o 18.38400 3.173436  4.331412       1.128097  4.621669       1.346364  3.647491       2.066687  20.38154 3.302900  16.38647 5.419745  3.995070       6.346872 
1 1 1 14 36 12 o 19.56649 4.139277  5.639966       1.790767  4.661924       2.800059  6.316873       2.329446  17.50627 6.277516  21.62671 5.396966  -4.120443      8.278554 
1 1 1 14 37 0  o 14.70522 3.265605  2.514435       0.7364225 2.314733       0.8351917 3.212137       1.561096  14.04080 3.437108  15.36964 5.553647  0.000000       0.000000 
1 1 1 14 37 1  o 65.90604 0.8141160 43.53761       1.071808  42.61234       1.473853  44.57618       1.561469  65.16779 1.130814  66.64430 1.171495  -1.476517      1.628232 
1 1 1 14 37 2  f 6.020259 1.956870  -0.5279031     0.5123397 -0.6220555     0.6358130 -0.3535720     0.8651688 5.205379 2.438181  6.835140 3.061476  -1.629762      3.913741 
1 1 1 14 37 3  f 31.97731 1.297077  10.41346       0.8209798 12.07209       1.158294  8.739005       1.163807  34.58397 1.674612  29.37066 1.981241  5.213308       2.594155 
1 1 1 14 37 4  o 37.11858 1.094315  13.99791       0.8050739 12.89872       1.191428  14.92152       1.092134  35.74294 1.666662  38.49423 1.418569  -2.751286      2.188629 
1 1 1 14 37 5  o 49.88618 1.146173  24.76958       1.065105  26.13356       1.911135  24.15506       1.282794  50.78278 1.881677  48.98957 1.309252  1.793205       2.292345 
1 1 1 14 37 6  o 51.89081 1.137215  27.06199       1.110454  27.68636       1.939769  26.75762       1.354331  52.24057 1.856573  51.54104 1.313837  0.6995354      2.274430 
1 1 1 14 37 7  o 30.34949 1.854726  9.496629       1.083050  9.545634       1.361370  9.412135       1.787578  30.57659 2.226164  30.12239 2.967191  0.4541969      3.709452 
1 1 1 14 37 8  o 48.15823 1.550202  22.51497       1.386724  20.58144       1.647401  27.21601       2.568742  44.97623 1.831413  51.34022 2.501686  -6.363983      3.100405 
1 1 1 14 37 9  o 32.44407 2.316378  10.89893       1.503055  10.89893       1.503055  ?              ?         32.44407 2.316378  ?        ?         ?              ?        
1 1 1 14 37 10 o 14.65307 3.408460  2.388791       1.076199  1.995774       1.279387  3.339835       1.990199  13.10147 4.264249  16.20466 5.318511  -3.103193      6.816919 
1 1 1 14 37 11 o 22.61726 3.709242  7.319394       1.702675  4.459301       2.913352  8.803096       2.098342  17.42235 6.387747  27.81218 3.772344  -10.38983      7.418483 
1 1 1 14 38 0  o 32.20319 1.432553  10.30441       0.8268823 9.969988       0.9724653 11.17728       1.571104  31.39494 1.556908  33.01144 2.405175  0.000000       0.000000 
1 1 1 14 38 1  o 65.78737 0.9175116 43.59253       1.182889  43.83398       1.529800  43.23354       1.865389  66.05323 1.158005  65.52151 1.423494  0.5317154      1.835023 
1 1 1 14 38 2  o 22.69906 1.284305  5.048864       0.5594822 4.667507       0.6885400 5.789999       0.9598696 21.50660 1.600764  23.89152 2.008808  -2.384922      2.568610 
1 1 1 14 38 3  o 22.69427 1.526424  5.277371       0.6855503 4.944578       1.026902  5.544939       0.9207851 22.01142 2.332657  23.37712 1.969415  -1.365702      3.052849 
1 1 1 14 38 4  o 14.77175 2.749997  2.449485       0.8244427 2.010240       1.299732  2.745205       1.066449  13.64088 4.283408  15.90262 3.449979  -2.261742      5.499995 
1 1 1 14 38 5  o 8.149233 2.514464  -0.4990341     0.8507990 0.5594440      1.134786  -1.857811      1.285723  9.631977 3.865464  6.666488 3.216879  2.965489       5.028929 
1 1 1 14 38 6  o 12.90810 3.063529  1.664178       0.9288599 1.266452       1.209629  2.235692       1.450021  11.51344 4.126266  14.30276 4.529324  -2.789321      6.127058 
1 1 1 14 38 7  o 36.56184 1.662234  13.79150       1.160096  13.87026       1.444174  13.64823       1.947832  36.86887 1.958527  36.25481 2.686309  0.6140671      3.324467 
1 1 1 14 38 8  o 11.21467 3.134272  1.043303       1.014297  1.254829       1.227445  0.5878693      1.801079  11.30402 4.146054  11.12532 4.701582  0.1787043      6.268544 
1 1 1 14 38 9  o 37.46045 1.800100  15.09509       1.262014  15.82486       1.560939  13.71773       2.144455  39.15778 1.993140  35.76312 2.998137  3.394665       3.600199 
1 1 1 14 38 10 o 20.90944 3.790290  6.420368       1.731967  3.424795       3.180034  7.683685       2.065132  15.96058 6.443584  25.85829 3.993171  -9.897711      7.580580 
1 1 1 14 39 0  o 14.06238 3.201018  2.782516       0.7575853 2.979792       0.8609291 2.105596       1.594772  16.56602 2.819045  11.55875 5.747960  0.000000       0.000000 
1 1 1 14 39 1  o 43.15975 0.8192751 18.66261       0.7035233 18.09705       0.9419653 19.37605       1.057973  42.43278 1.109950  43.88672 1.205346  -1.453945      1.638550 
1 1 1 14 39 2  o 49.05094 0.9354818 24.21518       0.9172985 23.43453       1.274525  25.05411       1.321249  48.23199 1.321244  49.86988 1.324696  -1.637886      1.870964 
1 1 1 14 39 3  o 14.18790 2.594240  2.063684       0.7141035 2.766337       1.234682  1.710491       0.8753690 15.82059 3.917709  12.55521 3.401746  3.265376       5.188480 
1 1 1 14 39 4  o 46.28267 1.171127  21.70921       1.035282  21.53383       1.740125  21.80529       1.288041  46.05772 1.889070  46.50761 1.384764  -0.4498940     2.342255 
1 1 1 14 39 5  o 24.92970 1.975056  6.618921       0.9539928 7.628608       1.274802  5.333753       1.438233  27.28182 2.336359  22.57759 3.185092  4.704233       3.950111 
1 1 1 14 39 6  o 54.57310 1.461851  30.21670       1.563184  29.12240       2.002851  31.92219       2.500369  53.43594 1.874067  55.71025 2.244083  -2.274307      2.923703 
1 1 1 14 39 7  o 19.14730 2.756318  4.187442       1.015394  4.555851       1.319691  3.652878       1.589669  20.65488 3.194624  17.63973 4.492609  3.015148       5.512636 
1 1 1 14 39 8  o 23.53120 2.634865  6.228870       1.098953  6.265983       1.320749  6.145355       1.981260  24.31955 2.715406  22.74285 4.516263  1.576696       5.269731 
1 1 1 14 39 9  o 23.25607 2.963506  6.909196       1.665358  -0.2010872     2.346753  14.12243       2.363681  10.79908 4.917136  35.71306 3.309267  -24.91397      5.927012 
1 1 1 14 39 10 o 23.96603 3.751142  8.627885       1.794340  4.950678       3.090885  10.49708       2.203696  17.64054 6.561477  30.29151 3.637482  -12.65096      7.502284 
1 1 1 14 40 0  o 19.64715 4.230654  2.469779       0.8199470 2.074797       0.8439404 9.121511       3.463300  12.89462 3.772273  26.39968 7.573882  0.000000       0.000000 
1 1 1 14 40 1  o 33.88527 1.054490  11.52555       0.7100748 11.04849       0.9442922 12.14631       1.077172  33.09639 1.426579  34.67416 1.553277  -1.577770      2.108980 
1 1 1 14 40 2  o 7.034545 2.247496  -0.4343796     0.6734082 -1.283432      1.190166  -0.3456588E-01 0.8167124 6.874227 3.248609  7.194863 3.106685  -0.3206367     4.494992 
1 1 1 14 40 3  o 43.87123 1.277997  19.72390       1.082819  18.78848       1.754473  20.29943       1.376187  42.93195 2.043319  44.81051 1.535563  -1.878555      2.555994 
1 1 1 14 40 4  o 36.31149 1.601681  13.61890       1.156536  14.67321       1.599126  12.46263       1.674666  37.85624 2.112105  34.76674 2.408431  3.089493       3.203362 
1 1 1 14 40 5  o 21.57080 2.394027  5.161352       0.9675735 5.663088       1.257694  4.433768       1.514533  23.28316 2.700866  19.85843 3.953580  3.424721       4.788055 
1 1 1 14 40 6  o 19.69777 2.543853  4.011964       0.9530414 3.165043       1.179604  5.604025       1.617315  16.74185 3.625236  22.65368 3.569653  -5.911827      5.087707 
1 1 1 14 40 7  o 26.06511 2.118897  7.323123       1.068051  7.435805       1.358888  7.141015       1.727513  26.57011 2.557173  25.56011 3.379314  1.010000       4.237794 
1 1 1 14 40 8  o 13.53177 5.804567  1.726879       2.816813  1.726879       2.816813  ?              ?         13.53177 5.804567  ?        ?         ?              ?        
1 1 1 14 40 9  o 32.15139 3.739941  15.33120       1.999601  8.002253       3.363419  19.33767       2.486803  22.27181 6.870014  42.03096 2.958299  -19.75915      7.479881 
1 1 1 14 41 0  o 44.19136 2.455853  21.24463       1.884416  22.20430       2.233404  18.87327       3.510790  46.57010 2.411588  41.81262 4.278913  0.000000       0.000000 
1 1 1 14 41 1  o 41.11001 1.430843  17.03000       1.022305  17.81590       2.048694  16.76943       1.179674  41.50782 2.467841  40.71220 1.448797  0.7956238      2.861687 
1 1 1 14 41 2  o 25.78731 1.835889  6.657990       0.9007018 7.747421       1.577805  6.131346       1.097013  27.17148 2.903421  24.40313 2.247689  2.768345       3.671779 
1 1 1 14 41 3  o 40.60723 1.447819  16.84490       1.172525  17.88594       1.739796  15.97858       1.587104  41.73300 2.084437  39.48147 2.009935  2.251526       2.895638 
1 1 1 14 41 4  o 37.33422 2.087578  14.35126       1.558762  14.35126       1.558762  ?              ?         37.33422 2.087578  ?        ?         ?              ?        
1 1 1 14 41 5  o 28.99408 1.956453  8.939529       1.132355  8.372640       1.605764  9.500290       1.597056  28.01688 2.865708  29.97127 2.664311  -1.954382      3.912906 
1 1 1 14 41 6  o 23.04629 3.364222  7.393656       1.375954  4.568810       2.598440  8.494404       1.622031  18.01021 6.077127  28.08237 2.887988  -10.07216      6.728443 
1 1 1 14 41 7  o 23.59428 3.407821  7.296044       1.413206  5.804251       2.650815  7.888395       1.670379  20.29265 6.067150  26.89591 3.105266  -6.603264      6.815643 
1 1 1 14 41 8  o 24.40096 3.571680  9.316313       1.697924  4.046475       3.055378  11.67089       2.042315  16.33324 6.413754  32.46869 3.145053  -16.13545      7.143361 
1 1 1 14 42 0  o 54.28220 3.296082  30.90296       3.551045  30.90296       3.551045  30.90296       3.551045  54.28220 3.296082  54.28220 3.296082  0.000000       0.000000 
1 1 1 14 42 1  o 28.63623 3.172778  11.12374       1.185264  6.957078       2.826347  12.01288       1.305618  23.06032 6.051872  34.21214 1.908120  -11.15182      6.345556 
1 1 1 14 42 2  o 35.27586 2.273329  14.76493       1.343775  10.55876       2.498602  16.47662       1.593915  30.57247 4.086360  39.97925 1.993428  -9.406782      4.546657 
1 1 1 14 42 3  o 28.71952 3.190012  12.42089       1.356528  4.847831       2.570082  15.34540       1.597119  18.93261 6.033567  38.50644 2.073834  -19.57384      6.380025 
1 1 1 14 42 4  o 24.55184 3.239500  7.611465       1.299444  6.239979       2.604465  8.066025       1.499400  21.55776 5.879637  27.54592 2.721638  -5.988161      6.479001 
1 1 1 14 42 5  o 20.41666 3.338982  5.550266       1.261187  4.575506       2.415126  5.915744       1.478842  17.75928 5.858840  23.07404 3.204558  -5.314760      6.677963 
1 1 1 14 42 6  o 20.94373 3.378958  6.390188       1.363048  3.331879       2.684300  7.452734       1.582209  15.71279 6.044377  26.17467 3.022406  -10.46188      6.757916 
1 1 1 14 42 7  o 18.72417 3.491849  4.830600       1.310585  3.767709       2.603225  5.191463       1.516835  16.08572 6.013990  21.36263 3.550208  -5.276909      6.983699 
1 1 1 14 43 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 14 43 1  o 13.55620 5.691889  1.848697       2.611642  1.848697       2.611642  ?              ?         13.55620 5.691889  ?        ?         ?              ?        
1 1 1 14 43 2  o 7.124905 2.505950  -1.901084      0.9759441 -3.429270      2.380023  -1.592185      1.070044  8.360893 4.113731  5.888916 2.862928  2.471977       5.011899 
1 1 1 14 43 3  o 37.04922 2.052161  15.45304       1.234627  13.82667       2.571400  15.94030       1.407475  34.81767 3.692666  39.28077 1.791557  -4.463108      4.104321 
1 1 1 14 43 4  o 39.93600 2.387276  19.66925       1.612136  9.476290       2.441230  27.55211       2.146844  28.42215 4.294591  51.44985 2.086346  -23.02770      4.774552 
1 1 1 14 43 5  o 19.49383 2.983758  6.114450       1.223716  0.9928262      2.521160  7.692945       1.399646  12.20925 5.364835  26.77840 2.613386  -14.56915      5.967515 
1 1 1 14 44 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 14 44 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 14 44 2  o 12.55017 5.316539  1.429181       2.312162  1.429181       2.312162  ?              ?         12.55017 5.316539  ?        ?         ?              ?        
1 1 1 14 44 3  o 15.19588 5.783178  3.187625       2.436396  3.187625       2.436396  ?              ?         15.19588 5.783178  ?        ?         ?              ?        
1 1 1 15 0  1  o 157.4716 2.550818  251.0438       7.682836  239.2299       12.71222  257.8420       9.643244  154.4718 4.121228  160.4713 3.007020  0.000000       0.000000 
1 1 1 15 0  2  o 157.7878 2.413795  250.4728       6.590048  247.2540       13.12724  251.5573       7.619787  157.0375 4.186237  158.5381 2.404379  0.000000       0.000000 
1 1 1 15 0  3  o 314.2439 4.913942  997.6184       29.43064  1014.685       36.68116  966.7803       49.30816  318.2014 5.768059  310.2863 7.957186  0.000000       0.000000 
1 1 1 15 0  4  o 421.8574 5.401068  1785.142       45.53166  1770.223       63.84771  1800.580       64.94941  420.0683 7.605250  423.6466 7.671134  0.000000       0.000000 
1 1 1 15 0  5  o 154.0693 2.589177  229.9039       7.151581  256.0916       13.86551  220.4120       8.347631  159.7828 4.345975  148.3558 2.815645  0.000000       0.000000 
1 1 1 15 0  6  o 12.46445 3.287642  2.076457       0.7826214 1.604345       1.071535  2.616257       1.145779  10.49879 4.761233  14.43011 4.534866  0.000000       0.000000 
1 1 1 15 0  7  o 128.0263 2.527171  164.1901       6.465264  164.1901       6.465264  164.1901       6.465264  128.0263 2.527171  128.0263 2.527171  0.000000       0.000000 
1 1 1 15 0  8  o 63.47083 1.321736  40.73035       1.660846  44.36954       2.281632  36.62875       2.422252  66.53336 1.717187  60.40831 2.009780  0.000000       0.000000 
1 1 1 15 0  9  f 25.33610 2.085821  6.448627       0.9652627 6.056154       1.159228  7.336028       1.743109  24.23922 2.435835  26.43297 3.386636  0.000000       0.000000 
1 1 1 15 0  10 o 144.5691 1.996829  209.3152       5.765320  216.4061       8.327875  202.7889       7.989438  146.9188 2.836535  142.2193 2.811293  0.000000       0.000000 
1 1 1 15 0  11 o 80.10339 2.490796  66.93517       3.428626  69.31703       3.994989  60.27558       6.680061  83.09858 2.408229  77.10821 4.360813  0.000000       0.000000 
1 1 1 15 0  12 o 48.52763 3.271458  25.97216       2.868479  18.98419       4.616453  30.36688       3.660992  42.33488 5.607304  54.72038 3.371630  0.000000       0.000000 
1 1 1 15 0  13 o 161.8665 2.879467  261.9339       8.458967  259.2538       10.02852  268.5426       15.74805  160.6753 3.123375  163.0578 4.838371  0.000000       0.000000 
1 1 1 15 0  14 o 97.80031 1.800376  96.20000       3.444057  96.53739       4.448692  95.69530       5.441069  98.06352 2.270977  97.53709 2.794294  0.000000       0.000000 
1 1 1 15 0  15 f 60.98740 2.018028  36.25244       2.195278  34.61086       2.559320  40.82307       4.270522  58.60873 2.190059  63.36606 3.390189  0.000000       0.000000 
1 1 1 15 0  16 o 16.57647 4.920840  4.402356       1.788996  5.057549       1.980003  1.489538       4.174822  20.28585 5.647547  12.86708 8.060017  0.000000       0.000000 
1 1 1 15 0  17 f 15.60290 4.470564  4.146756       1.662186  4.956678       1.787765  -1.018271      4.514662  20.32773 5.089289  10.87808 7.351388  0.000000       0.000000 
1 1 1 15 0  18 o 13.33604 5.669867  1.823355       1.776407  1.433723       1.885777  4.893079       5.293131  10.01149 5.824730  16.66059 9.729445  0.000000       0.000000 
1 1 1 15 0  19 o 12.81262 7.831102  2.618479       3.731053  2.618479       3.731053  2.618479       3.731053  12.81262 7.831102  12.81262 7.831102  0.000000       0.000000 
1 1 1 15 0  20 o 8.981853 4.190904  0.3050239      1.926652  1.240550       2.463711  -1.167763      3.091233  9.755392 6.142519  8.208314 5.702997  0.000000       0.000000 
1 1 1 15 1  0  o 239.9382 4.371173  576.5593       20.96069  576.5593       20.96069  576.5593       20.96069  239.9382 4.371173  239.9382 4.371173  0.000000       0.000000 
1 1 1 15 1  1  o 304.3296 2.985361  922.5052       17.86743  951.3804       28.13792  902.9956       23.12888  308.2767 4.563744  300.3825 3.849905  7.894226       5.970722 
1 1 1 15 1  2  f 494.0031 4.813800  2451.443       47.22423  2487.877       63.39794  2406.028       70.78058  498.2161 6.362494  489.7900 7.225605  8.426086       9.627601 
1 1 1 15 1  3  o 178.3420 1.777696  316.2468       6.235550  307.8737       8.064350  328.6957       9.833196  175.4309 2.298440  181.2531 2.712560  -5.822144      3.555392 
1 1 1 15 1  4  o 433.7199 4.236604  1883.760       36.30661  1902.655       55.98155  1870.042       47.69807  435.5049 6.427202  431.9350 5.521442  3.569885       8.473207 
1 1 1 15 1  5  o 111.0701 1.195673  123.2494       2.633437  124.5264       4.003351  122.2752       3.496399  111.5748 1.794021  110.5653 1.581146  1.009468       2.391346 
1 1 1 15 1  6  o 90.80139 1.098683  82.60584       1.960169  81.75942       3.065665  83.19118       2.549386  90.40469 1.695523  91.19808 1.397719  -0.7933884     2.197366 
1 1 1 15 1  7  o 81.91994 1.116088  66.90936       1.811853  68.78428       2.772523  65.51180       2.393707  82.91602 1.671886  80.92387 1.478987  1.992142       2.232175 
1 1 1 15 1  8  o 29.59920 1.165806  8.763579       0.6899945 8.520360       0.9669654 9.015896       0.9848803 29.18082 1.656851  30.01757 1.640506  -0.8367500     2.331612 
1 1 1 15 1  9  o 62.51300 0.9303163 39.06923       1.162663  37.60815       1.621778  40.61421       1.667692  61.31123 1.322578  63.71478 1.308717  -2.403549      1.860633 
1 1 1 15 1  10 o 43.25883 1.144124  18.82270       0.9773645 18.12000       1.491001  19.35214       1.294201  42.54388 1.752310  43.97378 1.471560  -1.429893      2.288248 
1 1 1 15 1  11 f 152.2250 1.699633  232.3175       5.174363  233.4976       7.353842  231.1602       7.281995  152.6069 2.409407  151.8431 2.397869  0.7638397      3.399267 
1 1 1 15 1  12 o 66.47345 1.152477  44.23884       1.531427  44.47338       2.203229  44.01961       2.130149  66.64262 1.653019  66.30429 1.606344  0.3383255      2.304953 
1 1 1 15 1  13 o 137.4619 1.427139  189.4331       3.923391  188.0785       5.518547  190.8174       5.578972  136.9657 2.014572  137.9581 2.021980  -0.9923859     2.854278 
1 1 1 15 1  14 o 29.77354 1.934987  8.940559       1.147412  8.722946       1.690207  9.126570       1.562658  29.42688 2.871876  30.12020 2.594037  -0.6933174     3.869974 
1 1 1 15 1  15 o 8.810375 2.757758  -0.8065460     1.022899  0.3501433      1.421570  -2.048434      1.472995  10.30018 4.254103  7.320575 3.510487  2.979602       5.515516 
1 1 1 15 1  16 o 15.06725 3.974482  2.019505       1.409607  2.287314       1.557249  0.8046830      3.316670  14.84989 4.692909  15.28461 6.415810  -0.4347229     7.948963 
1 1 1 15 1  17 o 22.81816 2.804452  5.527537       1.247638  5.621995       1.849056  5.448592       1.690445  22.77580 4.217791  22.86052 3.697303  -0.8471870E-01 5.608904 
1 1 1 15 1  18 f 22.76420 3.158563  5.698165       1.409181  6.681880       2.041248  4.802456       1.947800  24.97231 4.087022  20.55609 4.816880  4.416218       6.317126 
1 1 1 15 1  19 f 45.56872 2.639489  21.68707       2.405563  21.68707       2.405563  ?              ?         45.56872 2.639489  ?        ?         ?              ?        
1 1 1 15 1  20 f 12.44494 3.754097  1.165846       1.587290  1.444955       2.690285  1.016801       1.965934  13.18946 5.665720  11.70041 4.926724  1.489050       7.508195 
1 1 1 15 2  0  o 95.57303 1.970369  91.59556       3.759050  92.60664       5.317150  90.58527       5.315051  96.10308 2.771466  95.04298 2.801499  0.000000       0.000000 
1 1 1 15 2  1  o 142.7633 1.561981  203.8656       4.459826  203.7016       6.291662  204.0311       6.322746  142.7057 2.204418  142.8209 2.213522  -0.1152344     3.123962 
1 1 1 15 2  2  o 293.5307 3.079452  862.4625       18.07638  856.9128       25.34966  868.2038       25.78360  292.5717 4.332212  294.4896 4.377676  -1.917847      6.158905 
1 1 1 15 2  3  f 122.2793 1.276422  148.9699       3.082666  145.9594       4.033311  153.1989       4.780373  120.8016 1.669395  123.7570 1.931355  -2.955414      2.552844 
1 1 1 15 2  4  o 207.1421 2.046624  429.5448       8.401411  427.9240       12.76120  430.7847       11.16159  206.7880 3.085576  207.4962 2.689590  -0.7081909     4.093248 
1 1 1 15 2  5  o 87.98570 1.166083  77.75395       1.937150  76.46289       3.332144  78.41305       2.380810  87.42790 1.905652  88.54350 1.344430  -1.115601      2.332167 
1 1 1 15 2  6  o 60.35747 0.8786330 36.46354       1.059320  34.30486       1.496045  38.63414       1.500174  58.56431 1.277267  62.15063 1.206885  -3.586327      1.757266 
1 1 1 15 2  7  f 281.0356 3.132540  794.8015       16.68518  799.7019       20.57927  785.3998       28.50431  282.4602 3.642861  279.6110 5.097136  2.849182       6.265080 
1 1 1 15 2  8  o 106.0509 1.289852  112.5921       2.730456  113.2085       3.751608  111.8977       3.981539  106.3623 1.763599  105.7396 1.882710  0.6227112      2.579705 
1 1 1 15 2  9  o 136.5729 1.335223  186.3083       3.641582  179.9475       4.986160  193.5795       5.331075  134.0819 1.859371  139.0638 1.916773  -4.981934      2.670445 
1 1 1 15 2  10 o 53.17152 0.9712219 28.24843       1.031651  29.16146       1.503052  27.43516       1.418560  53.98212 1.392175  52.36092 1.354598  1.621204       1.942444 
1 1 1 15 2  11 o 33.85053 2.149450  0.000000       0.000000  ?              ?         11.48276       1.455200  ?        ?         33.85053 2.149450  ?              ?        
1 1 1 15 2  12 o 34.18993 1.430461  11.69302       0.9725722 11.90451       1.461177  11.52480       1.303190  34.46352 2.119890  33.91636 1.921183  0.5471611      2.860922 
1 1 1 15 2  13 o 46.28565 1.305120  21.47031       1.208143  21.39061       1.711892  21.54940       1.705270  46.19968 1.852710  46.37161 1.838701  -0.1719284     2.610240 
1 1 1 15 2  14 o 68.65620 1.239207  47.24762       1.701198  48.39437       2.436565  46.15691       2.376281  69.46852 1.753718  67.84388 1.751286  1.624641       2.478413 
1 1 1 15 2  15 o 25.97665 2.169538  6.842795       1.126958  6.779129       1.603614  6.904921       1.584085  25.85337 3.101363  26.09994 3.034653  -0.2465611     4.339075 
1 1 1 15 2  16 o 16.26851 3.288815  2.841298       1.129357  2.469436       1.648578  3.170127       1.550256  15.37915 4.823090  17.15788 4.472473  -1.778729      6.577629 
1 1 1 15 2  17 o 48.10468 1.556059  23.55446       1.493181  22.13223       2.142080  24.89872       2.082532  46.65656 2.295583  49.55278 2.101327  -2.896221      3.112118 
1 1 1 15 2  18 o 14.27266 3.646270  1.768596       1.432435  3.330940       2.068042  0.3277722      1.985987  17.09485 5.408661  11.45048 4.891577  5.644368       7.292541 
1 1 1 15 2  19 f 17.90941 3.670568  3.701309       1.465977  5.695198       2.208306  2.130271       1.960208  21.72739 5.153164  14.09143 5.228497  7.635960       7.341136 
1 1 1 15 2  20 o 23.56207 3.152289  6.689936       1.430693  6.911271       2.040440  6.475883       2.006597  23.98771 4.418761  23.13642 4.496917  0.8512821      6.304579 
1 1 1 15 3  0  o 274.9193 4.999532  757.6622       27.43079  741.7300       37.96679  775.0607       39.67558  271.9023 6.991941  277.9362 7.148010  0.000000       0.000000 
1 1 1 15 3  1  o 154.5827 2.359299  239.0303       7.294137  239.0303       7.294137  ?              ?         154.5827 2.359299  ?        ?         ?              ?        
1 1 1 15 3  2  o 228.2966 2.542705  523.6843       11.02129  528.3114       13.62667  514.9319       18.74118  229.7892 2.965037  226.8040 4.131579  2.985123       5.085410 
1 1 1 15 3  3  o 134.8228 1.658243  181.4097       4.371803  183.9090       6.978533  179.7952       5.608830  135.5797 2.573591  134.0659 2.091818  1.513763       3.316485 
1 1 1 15 3  4  o 378.8713 3.701793  1442.287       27.87984  1400.714       41.45094  1476.631       37.67508  373.8243 5.544173  383.9183 4.906653  -10.09393      7.403586 
1 1 1 15 3  5  o 134.1058 1.831907  168.6198       4.624260  213.7887       8.411688  149.0567       5.535820  146.1543 2.877673  122.0572 2.267715  24.09711       3.663814 
1 1 1 15 3  6  o 75.86481 1.099925  57.92403       1.634402  59.39945       2.122456  55.77451       2.561837  77.06155 1.377117  74.66806 1.715484  2.393494       2.199849 
1 1 1 15 3  7  o 187.5521 1.748355  352.1355       6.558089  353.1193       9.299527  351.1622       9.249749  187.8125 2.475748  187.2918 2.469342  0.5206299      3.496710 
1 1 1 15 3  8  o 135.7807 1.418585  184.4249       3.814849  183.7423       5.050303  185.3320       5.821547  135.4969 1.863623  136.0644 2.139261  -0.5674744     2.837169 
1 1 1 15 3  9  o 62.80061 0.9548427 39.46576       1.199087  38.95176       1.704080  39.96986       1.687570  62.39516 1.365555  63.20605 1.334975  -0.8108902     1.909685 
1 1 1 15 3  10 o 20.23449 1.772665  4.095714       0.7164093 4.405474       1.037260  3.813164       0.9906573 20.96520 2.473766  19.50377 2.539656  1.461430       3.545331 
1 1 1 15 3  11 o 34.10076 1.311704  11.61102       0.8906847 12.01896       1.332526  11.28156       1.197502  34.63844 1.923479  33.56309 1.783956  1.075352       2.623409 
1 1 1 15 3  12 o 28.74860 1.512226  8.199959       0.8650282 9.253698       1.302737  7.368968       1.156880  30.38351 2.143822  27.11369 2.133387  3.269815       3.024452 
1 1 1 15 3  13 o 44.02573 1.840924  19.19115       1.493546  18.77286       1.783520  20.17306       2.732589  43.26930 2.060953  44.78217 3.050978  -1.512871      3.681847 
1 1 1 15 3  14 o 118.7253 1.475745  139.4521       3.405426  150.2327       5.599302  133.1235       4.290068  122.2626 2.289867  115.1879 1.862204  7.074730       2.951490 
1 1 1 15 3  15 o 53.25425 1.952500  29.95569       1.781713  26.19554       3.484105  31.28723       2.073319  50.72197 3.434513  55.78653 1.858261  -5.064568      3.904999 
1 1 1 15 3  16 o 29.04344 2.204608  8.767768       1.246710  6.602581       1.783365  10.83733       1.743539  25.39237 3.511616  32.69452 2.666410  -7.302147      4.409216 
1 1 1 15 3  17 o 30.89915 2.017719  9.823583       1.243140  9.026920       1.766790  10.60470       1.749468  29.61858 2.982570  32.17973 2.718277  -2.561142      4.035437 
1 1 1 15 3  18 o 23.52107 3.093630  6.120596       1.413077  5.100482       2.014913  7.107927       1.982272  21.18074 4.857384  25.86140 3.832493  -4.680658      6.187260 
1 1 1 15 3  19 o 19.09185 3.956741  4.552156       1.601902  4.633934       2.124205  4.444329       2.439178  19.44073 5.313360  18.74298 5.864418  0.6977463      7.913482 
1 1 1 15 3  20 o 18.89726 3.588623  4.631066       1.399803  5.239682       1.936878  3.965600       2.025322  20.46132 4.808973  17.33319 5.327911  3.128130       7.177246 
1 1 1 15 4  0  o 77.99750 1.560108  61.97965       2.345935  65.18591       3.000419  56.93685       3.762872  80.66954 1.861902  75.32545 2.503811  0.000000       0.000000 
1 1 1 15 4  1  o 91.87242 1.211574  83.01820       2.028192  81.09992       2.400356  87.80597       3.792163  90.05093 1.332777  93.69391 2.023698  -3.642975      2.423148 
1 1 1 15 4  2  o 121.2690 1.549730  147.8812       3.699807  151.7646       4.858799  142.5222       5.707769  123.1773 1.972279  119.3606 2.390976  3.816658       3.099460 
1 1 1 15 4  3  o 310.4423 2.898643  968.6498       17.52692  981.5018       22.45414  948.6084       28.03975  313.1348 3.585379  307.7497 4.555610  5.385040       5.797287 
1 1 1 15 4  4  o 166.6905 1.669619  278.0861       5.517415  277.1343       8.368201  278.8181       7.338424  166.4333 2.513980  166.9476 2.197822  -0.5142975     3.339239 
1 1 1 15 4  5  o 99.99197 1.251767  100.3501       2.490185  103.7531       3.387742  96.35030       3.672815  101.8442 1.663199  98.13978 1.871216  3.704399       2.503533 
1 1 1 15 4  6  o 224.6067 2.058267  504.9991       9.245055  509.2142       13.18855  500.9267       12.96333  225.5269 2.923942  223.6864 2.897656  1.840469       4.116533 
1 1 1 15 4  7  o 60.79898 0.8809393 36.97891       1.071050  36.24953       1.514540  37.70858       1.514846  60.19903 1.257944  61.39893 1.233609  -1.199898      1.761879 
1 1 1 15 4  8  o 176.7080 1.665610  312.6451       5.886205  309.7653       8.271419  315.5998       8.378313  175.8840 2.351384  177.5319 2.359664  -1.647842      3.331219 
1 1 1 15 4  9  o 60.99183 1.226054  37.58175       1.397297  38.23485       1.704373  36.24297       2.440238  61.81733 1.378556  60.16632 2.027910  1.651005       2.452109 
1 1 1 15 4  10 o 84.55588 1.144655  70.95068       1.877896  74.07326       3.082423  69.10768       2.368104  86.01299 1.791836  83.09875 1.424873  2.914238       2.289310 
1 1 1 15 4  11 o 50.64065 1.126312  25.62670       1.136629  26.23632       1.688955  25.12204       1.536685  51.18782 1.649763  50.09348 1.533818  1.094345       2.252624 
1 1 1 15 4  12 o 85.68690 1.197985  73.60288       2.044178  72.80104       3.026251  74.27576       2.772231  85.25082 1.774910  86.12299 1.609461  -0.8721695     2.395969 
1 1 1 15 4  13 o 79.46785 1.182748  63.13631       1.876775  65.40963       2.749793  61.15388       2.567858  80.80183 1.701566  78.13387 1.643243  2.667969       2.365497 
1 1 1 15 4  14 o 98.11678 1.394492  96.90773       2.702302  94.99201       4.140929  98.32872       3.566374  97.23760 2.129284  98.99594 1.801273  -1.758339      2.788984 
1 1 1 15 4  15 o 42.59546 1.446078  18.24775       1.231230  18.91714       1.777324  17.63012       1.707235  43.34497 2.050208  41.84594 2.039904  1.499023       2.892156 
1 1 1 15 4  16 o 23.93792 2.459101  5.906247       1.168917  5.336288       1.696727  6.421131       1.612671  22.79060 3.722428  25.08524 3.214381  -2.294643      4.918203 
1 1 1 15 4  17 o 46.12276 2.441744  21.86919       1.889779  21.65589       2.150670  22.59186       3.958587  46.11735 2.331737  46.12816 4.290857  -0.1081085E-01 4.883488 
1 1 1 15 4  18 o 20.25959 4.657709  4.991442       1.892220  3.194623       5.100724  5.278180       2.037615  18.95809 7.957021  21.56108 4.843845  -2.602989      9.315418 
1 1 1 15 4  19 o 14.39487 3.517762  1.863305       1.363430  0.1525462      1.806923  4.125134       2.077663  10.48653 4.575189  18.30321 5.344741  -7.816683      7.035525 
1 1 1 15 4  20 o 16.02495 3.639278  3.565061       1.645552  5.233534       1.948465  -0.5849020     3.072948  20.37657 4.845437  11.67332 5.431310  8.703251       7.278556 
1 1 1 15 5  0  o 173.0782 2.797941  293.8831       8.881961  284.7856       10.55525  315.9495       16.43896  168.6444 3.131853  177.5121 4.637390  0.000000       0.000000 
1 1 1 15 5  1  o 61.38058 1.052717  37.60989       1.289288  34.12284       1.784782  41.41535       1.864484  58.41056 1.527791  64.35060 1.448692  -5.940041      2.105434 
1 1 1 15 5  2  o 153.1744 1.862906  235.9570       5.630870  242.7751       7.443775  226.8366       8.609269  155.7812 2.389177  150.5677 2.858936  5.213440       3.725813 
1 1 1 15 5  3  o 118.5604 1.424124  139.5436       3.155418  137.6617       3.819410  143.5896       5.600216  117.3173 1.627812  119.8035 2.337250  -2.486229      2.848247 
1 1 1 15 5  4  o 145.8010 1.792075  211.0421       5.084095  219.6774       8.277551  205.8111       6.442510  148.1694 2.793272  143.4325 2.245833  4.736908       3.584151 
1 1 1 15 5  5  o 121.0306 1.307750  145.6972       3.100021  150.6297       4.947411  142.5087       3.977725  122.7030 2.016011  119.3582 1.666297  3.344803       2.615501 
1 1 1 15 5  6  o 239.4619 2.360186  573.5314       11.16857  579.5796       17.21547  569.1359       14.67617  240.5216 3.578779  238.4022 3.078028  2.119431       4.720372 
1 1 1 15 5  7  f 89.71674 1.128330  81.03862       2.004478  84.71371       2.689793  76.44864       3.006011  92.02213 1.461493  87.41135 1.719463  4.610779       2.256660 
1 1 1 15 5  8  o 103.6303 1.098005  107.4468       2.274966  107.8485       3.262633  107.0666       3.173783  103.8180 1.571323  103.4425 1.534080  0.3754959      2.196009 
1 1 1 15 5  9  f 96.93610 1.093177  93.93983       2.118088  89.63497       2.947233  98.53825       3.046067  94.64108 1.557058  99.23112 1.534835  -4.590042      2.186355 
1 1 1 15 5  10 o 25.81748 2.480189  7.534612       0.9371604 5.684301       2.071475  8.010790       1.050853  23.35065 4.599397  28.28431 1.857661  -4.933659      4.960379 
1 1 1 15 5  11 o 137.1944 1.691435  187.9534       4.377676  186.3502       5.353574  191.1883       7.605027  136.3791 1.962754  138.0097 2.755251  -1.630585      3.382870 
1 1 1 15 5  12 o 31.36206 1.550568  9.840897       0.9618741 10.00783       1.479465  9.718667       1.265947  31.58592 2.341969  31.13820 2.032788  0.4477215      3.101137 
1 1 1 15 5  13 f 78.39168 1.368303  61.34351       2.073704  60.61404       2.609365  62.59398       3.416421  77.78506 1.677292  78.99830 2.162338  -1.213242      2.736607 
1 1 1 15 5  14 o 35.26936 1.701265  12.62952       1.185547  10.44117       1.683254  14.78371       1.670058  32.19035 2.614531  38.34835 2.177484  -6.158001      3.402530 
1 1 1 15 5  15 o 24.63524 3.716031  8.501311       1.469527  2.877546       3.518804  9.689339       1.617316  18.32795 6.957412  30.94254 2.613418  -12.61459      7.432061 
1 1 1 15 5  16 o 65.19819 1.336316  42.78646       1.740842  40.23087       2.429585  45.48280       2.495586  63.19070 1.922422  67.20568 1.856678  -4.014980      2.672632 
1 1 1 15 5  17 o 35.67601 1.884977  12.95305       1.340143  14.53362       1.981974  11.62174       1.818994  37.67935 2.630054  33.67266 2.700995  4.006683       3.769955 
1 1 1 15 5  18 o 20.43315 3.316499  4.893016       1.414380  2.589899       2.103087  6.794896       1.911133  15.55348 5.453974  25.31283 3.775028  -9.759350      6.632998 
1 1 1 15 5  19 o 10.70735 3.280871  0.2681285      1.294602  0.3583778E-01  1.770432  0.5350708      1.897894  10.21504 4.492079  11.19966 4.783062  -0.9846249     6.561742 
1 1 1 15 5  20 o 20.17812 3.587115  5.324008       1.456854  5.940936       1.999257  4.625522       2.127304  21.81281 4.716352  18.54343 5.406071  3.269379       7.174230 
1 1 1 15 6  0  o 354.6882 5.270825  1252.566       32.00907  1243.801       36.71984  1280.302       65.32176  352.4037 5.212464  356.9727 9.162784  0.000000       0.000000 
1 1 1 15 6  1  o 196.5527 2.332131  387.6545       9.011551  392.4056       11.75088  380.8709       14.04134  198.0327 2.966904  195.0728 3.599002  2.959915       4.664261 
1 1 1 15 6  2  o 144.6709 1.694682  204.8908       4.457002  198.9082       5.259186  220.1384       8.396073  141.0162 1.864745  148.3256 2.830285  -7.309326      3.389364 
1 1 1 15 6  3  o 172.4782 2.596526  275.2743       5.924527  268.3247       6.297255  328.8224       17.48001  163.7830 1.922438  181.1735 4.824108  -17.39043      5.193051 
1 1 1 15 6  4  o 389.9660 4.080455  1524.289       31.81133  1551.740       45.79710  1498.696       44.22034  393.3470 5.821464  386.5851 5.719355  6.761902       8.160911 
1 1 1 15 6  5  o 232.8820 2.130438  542.9005       9.922490  540.1450       13.96449  545.7106       14.10156  232.2858 3.005886  233.4782 3.019887  -1.192474      4.260876 
1 1 1 15 6  6  o 133.3245 1.377216  178.0867       3.649252  175.7813       5.457624  179.9509       4.907710  132.5385 2.058882  134.1106 1.829725  -1.572083      2.754431 
1 1 1 15 6  7  o 143.4775 1.474575  206.2475       4.204071  208.0369       5.647419  204.0233       6.296272  144.1832 1.958419  142.7718 2.205012  1.411346       2.949149 
1 1 1 15 6  8  o 95.52052 1.111741  91.09325       2.101623  92.69622       3.226454  89.91190       2.769818  96.24471 1.676172  94.79633 1.460931  1.448387       2.223482 
1 1 1 15 6  9  o 64.18683 0.9624187 41.24375       1.233138  40.87877       1.796064  41.56923       1.696071  63.91684 1.405001  64.45682 1.315664  -0.5399742     1.924837 
1 1 1 15 6  10 o 122.6377 1.395196  150.7589       3.388185  151.5500       4.493242  149.7161       5.158602  123.0245 1.826157  122.2509 2.109842  0.7735901      2.790391 
1 1 1 15 6  11 o 107.0675 1.371293  114.8092       2.927578  115.4329       4.316213  114.2778       3.984138  107.3290 2.010740  106.8060 1.865129  0.5229874      2.742587 
1 1 1 15 6  12 o 68.04289 1.174874  46.04612       1.584303  48.71814       2.436443  44.08863       2.085382  69.73518 1.746925  66.35061 1.571487  3.384575       2.349749 
1 1 1 15 6  13 f 88.87202 1.198149  79.13414       2.129017  76.65527       3.000951  81.64610       3.020920  87.46864 1.715444  90.27541 1.673169  -2.806770      2.396297 
1 1 1 15 6  14 o 134.9797 1.781301  183.5710       4.808514  183.8873       6.839458  183.2619       6.761740  135.0897 2.531451  134.8697 2.506768  0.2200012      3.562602 
1 1 1 15 6  15 o 47.97213 1.463816  23.19617       1.404230  23.32490       2.005901  23.07245       1.966448  48.09986 2.085143  47.84441 2.055044  0.2554550      2.927632 
1 1 1 15 6  16 o 14.21832 3.309939  2.027622       1.100989  2.458895       1.576979  1.617497       1.537828  15.27176 4.702795  13.16487 4.659024  2.106889       6.619878 
1 1 1 15 6  17 o 41.42918 1.703370  17.48491       1.410450  18.24660       2.038081  16.78482       1.953935  42.29376 2.409435  40.56461 2.408424  1.729153       3.406740 
1 1 1 15 6  18 o 19.37369 3.455812  4.222187       1.409517  2.437872       1.940370  6.215644       2.050937  15.11733 5.244671  23.63006 4.501552  -8.512732      6.911624 
1 1 1 15 6  19 f 27.93337 2.591557  8.456269       1.437930  7.336463       1.919567  9.888075       2.170568  25.81709 3.717627  30.04965 3.611636  -4.232557      5.183114 
1 1 1 15 6  20 o 11.41127 3.414006  0.5590518      1.428232  -0.9580581     1.972905  2.229585       2.070261  9.221539 4.314231  13.60099 5.292369  -4.379452      6.828013 
1 1 1 15 7  0  o 199.0761 3.653545  397.4877       14.52459  395.8676       20.45268  399.1361       20.63021  198.6674 5.155157  199.4848 5.178602  0.000000       0.000000 
1 1 1 15 7  1  o 82.17764 1.191319  66.55069       1.915903  63.02221       2.439764  72.22699       3.094469  79.37945 1.536773  84.97583 1.820794  -5.596382      2.382637 
1 1 1 15 7  2  o 177.0801 2.007810  311.2004       6.622343  306.8245       7.991186  320.7939       11.83228  175.1288 2.281517  179.0315 3.304525  -3.902725      4.015620 
1 1 1 15 7  3  o 273.5851 3.035086  755.9192       15.85438  771.6521       19.79181  727.7430       26.48634  277.6515 3.564147  269.5186 4.913638  8.132904       6.070171 
1 1 1 15 7  4  o 321.4571 3.155620  1034.487       20.05407  1029.576       26.40124  1041.185       30.83322  320.6028 4.117438  322.3113 4.783142  -1.708496      6.311239 
1 1 1 15 7  5  o 124.0914 1.211015  154.0424       3.005407  154.0438       4.269562  154.0409       4.231272  124.0918 1.720325  124.0910 1.704907  0.7629395E-03  2.422029 
1 1 1 15 7  6  o 212.2584 1.949020  450.9145       8.271111  458.3373       11.88543  443.9441       11.51748  213.9494 2.777626  210.5674 2.734869  3.381973       3.898040 
1 1 1 15 7  7  o 142.1348 1.467637  202.3541       4.143383  203.5959       5.553101  200.7946       6.223250  142.6343 1.946622  141.6353 2.196928  0.9990082      2.935273 
1 1 1 15 7  8  f 72.25192 0.9495866 52.21946       1.370026  52.35768       1.995566  52.09625       1.884242  72.34145 1.379268  72.16239 1.305556  0.1790619      1.899173 
1 1 1 15 7  9  o 22.87366 1.564222  5.417912       0.6900981 4.376816       1.061221  6.180746       0.9083959 20.89941 2.538877  24.84790 1.827913  -3.948484      3.128444 
1 1 1 15 7  10 o 41.13245 1.204517  16.88541       0.9892685 17.91834       1.450067  15.98608       1.353041  42.30521 1.713817  39.95969 1.693007  2.345516       2.409033 
1 1 1 15 7  11 o 148.9057 1.710516  222.2543       5.087740  225.0472       7.402240  219.7534       7.004525  149.7822 2.471002  148.0292 2.365928  1.753006       3.421032 
1 1 1 15 7  12 o 93.10587 1.395931  86.90055       2.585855  87.00082       3.484951  86.77772       3.857224  93.17675 1.870075  93.03497 2.072996  0.1417770      2.791862 
1 1 1 15 7  13 o 23.85262 2.102528  5.691641       0.9986746 6.068222       1.499063  5.391136       1.339111  24.55396 3.052590  23.15127 2.892090  1.402689       4.205056 
1 1 1 15 7  14 o 89.00287 1.267867  79.53960       2.254536  79.30270       3.260886  79.75654       3.120533  88.86762 1.834687  89.13811 1.750392  -0.2704849     2.535735 
1 1 1 15 7  15 o 98.83623 1.562975  98.47327       3.019890  99.23096       4.814923  97.98195       3.877306  99.05292 2.430480  98.61954 1.965790  0.4333725      3.125950 
1 1 1 15 7  16 o 46.74422 1.504670  22.03644       1.400428  22.42913       2.089064  21.71595       1.887281  47.10171 2.217610  46.38673 2.034290  0.7149849      3.009341 
1 1 1 15 7  17 o 24.33702 2.301415  6.154809       1.101376  6.222544       1.438611  6.058888       1.711974  24.58200 2.926147  24.09205 3.552986  0.4899502      4.602830 
1 1 1 15 7  18 o 26.24584 2.919504  7.395134       1.529467  7.478492       2.107426  7.302368       2.223201  26.46465 3.981586  26.02703 4.270947  0.4376221      5.839008 
1 1 1 15 7  19 o 13.33864 3.935968  1.387542       1.595410  2.186532       3.025905  1.079908       1.877594  14.79452 6.164209  11.88276 4.895907  2.911768       7.871937 
1 1 1 15 7  20 o 13.72899 3.917258  2.241769       1.713688  1.036415       2.809926  2.955587       2.162376  12.58338 5.582353  14.87460 5.496998  -2.291222      7.834517 
1 1 1 15 8  0  o 117.7388 2.017155  135.8997       4.382383  131.3050       5.230083  146.7289       8.029348  114.5084 2.285741  120.9691 3.324312  0.000000       0.000000 
1 1 1 15 8  1  o 151.2139 1.456256  228.2655       4.261028  226.9042       5.375892  230.5662       6.988514  150.6148 1.784649  151.8129 2.301686  -1.198105      2.912513 
1 1 1 15 8  2  o 104.3253 1.229493  108.0858       2.299927  107.1247       2.701830  110.6149       4.382784  103.4944 1.305303  105.1563 2.083939  -1.661896      2.458987 
1 1 1 15 8  3  o 185.9688 1.780421  344.0137       6.351109  339.0502       7.901835  353.0723       10.67475  184.0981 2.146094  187.8394 2.841455  -3.741364      3.560841 
1 1 1 15 8  4  o 227.0786 2.149930  516.8618       9.463861  518.9730       12.00282  513.3926       15.38657  227.7215 2.635416  226.4358 3.397556  1.285721       4.299861 
1 1 1 15 8  5  o 127.8504 1.335160  163.2830       3.384427  165.4204       5.151466  161.6598       4.489194  128.5816 2.003189  127.1192 1.765742  1.462410       2.670320 
1 1 1 15 8  6  f 123.2211 1.218775  151.9135       3.003572  151.6594       4.245671  152.1680       4.249715  123.1179 1.724230  123.3242 1.722985  -0.2063065     2.437549 
1 1 1 15 8  7  o 77.60594 1.407979  54.66490       1.848864  71.10372       4.054010  50.34793       2.077493  84.27164 2.405323  70.94024 1.464255  13.33140       2.815959 
1 1 1 15 8  8  o 162.6884 1.673845  264.5302       5.366555  268.0357       8.359138  262.0723       6.999497  163.5848 2.554986  161.7920 2.163115  1.792770       3.347689 
1 1 1 15 8  9  o 86.86133 1.022538  75.52611       1.773861  75.00551       2.573421  75.99739       2.448478  86.57437 1.486249  87.14829 1.404777  -0.5739212     2.045075 
1 1 1 15 8  10 o 117.3161 1.340725  138.4508       3.115579  133.0092       4.692930  142.7393       4.166149  115.2325 2.036288  119.3997 1.744623  -4.167175      2.681451 
1 1 1 15 8  11 o 48.34714 1.108149  23.42265       1.068965  23.10630       1.560907  23.70207       1.466953  48.03722 1.624685  48.65706 1.507441  -0.6198387     2.216299 
1 1 1 15 8  12 o 13.81357 2.901042  1.936516       0.8504444 2.052540       1.321699  1.854539       1.110981  14.19918 4.291979  13.42795 3.904239  0.7712345      5.802083 
1 1 1 15 8  13 o 60.57959 1.608426  36.09125       1.705471  38.40558       3.405788  35.31669       1.970303  61.79361 2.755777  59.36557 1.659466  2.428047       3.216852 
1 1 1 15 8  14 o 82.25210 1.382592  67.93968       2.273350  66.98951       3.158430  68.96111       3.274728  81.65982 1.933895  82.84438 1.976434  -1.184555      2.765183 
1 1 1 15 8  15 f 77.59390 1.354889  60.62749       2.102100  58.98795       2.969148  62.27516       2.976502  76.53545 1.939720  78.65236 1.892189  -2.116905      2.709777 
1 1 1 15 8  16 o 9.958687 3.010931  0.4975626E-01  1.064286  0.3081089E-01  1.551964  0.6657555E-01  1.462291  10.06906 4.313523  9.848311 4.201947  0.2207508      6.021863 
1 1 1 15 8  17 o 13.41254 3.438083  1.639867       1.212400  2.350323       1.749959  0.9840755      1.681287  14.90008 4.987184  11.92501 4.733883  2.975070       6.876165 
1 1 1 15 8  18 o 22.33556 4.328604  6.252467       1.736907  6.565478       1.882676  4.462727       4.501839  24.85116 3.787904  19.81996 7.784538  5.031193       8.657208 
1 1 1 15 8  19 o 17.24696 3.539874  3.757410       1.377545  5.061797       1.885164  2.262890       2.017886  20.42768 4.707719  14.06625 5.287742  6.361434       7.079749 
1 1 1 15 8  20 o 9.282814 3.129504  -1.774923      1.641976  -3.886379      2.747857  -0.6022992     2.047776  8.874423 4.370910  9.691204 4.479993  -0.8167810     6.259009 
1 1 1 15 9  0  f 336.5100 4.988167  1134.209       33.55485  1134.209       33.55485  1134.209       33.55485  336.5100 4.988167  336.5100 4.988167  0.000000       0.000000 
1 1 1 15 9  1  o 208.0074 2.456350  432.1810       9.990195  428.8997       12.81877  437.2567       15.94349  207.0235 3.095970  208.9913 3.814391  -1.967773      4.912699 
1 1 1 15 9  2  o 182.7014 2.364206  333.9458       8.638877  333.9458       8.638877  ?              ?         182.7014 2.364206  ?        ?         ?              ?        
1 1 1 15 9  3  f 190.7267 1.817684  364.3319       6.706705  365.3093       8.476717  362.6960       10.96639  191.0848 2.218051  190.3687 2.880304  0.7160950      3.635369 
1 1 1 15 9  4  o 118.3628 1.266685  140.6754       2.971234  144.3472       3.973229  136.0170       4.475363  120.1249 1.653790  116.6006 1.919099  3.524269       2.533370 
1 1 1 15 9  5  o 131.9151 1.360366  174.5054       3.576388  168.8045       5.232877  179.5023       4.899153  129.8853 2.014422  133.9449 1.828794  -4.059586      2.720732 
1 1 1 15 9  6  f 77.30949 0.9250754 59.73529       1.428461  60.73098       2.081303  58.84859       1.964085  77.91751 1.335581  76.70147 1.280344  1.216042       1.850151 
1 1 1 15 9  7  o 180.6026 1.687076  326.6063       6.093780  325.6180       8.602580  327.6017       8.633315  180.3285 2.385253  180.8768 2.386518  -0.5482941     3.374152 
1 1 1 15 9  8  o 104.5625 1.108189  109.4002       2.317310  107.4579       3.266043  111.3692       3.288414  103.6276 1.575855  105.4975 1.558527  -1.869850      2.216377 
1 1 1 15 9  9  o 78.65824 1.088243  61.88691       1.699520  61.63037       2.268355  62.21518       2.566051  78.47636 1.445247  78.84012 1.627376  -0.3637543     2.176486 
1 1 1 15 9  10 o 32.52155 1.343835  10.71473       0.8275512 10.20590       1.402947  10.98625       1.024830  31.91425 2.197994  33.12885 1.546734  -1.214596      2.687669 
1 1 1 15 9  11 o 71.23851 1.553981  50.71700       2.004882  50.51167       2.373711  51.22807       3.744870  71.02309 1.671084  71.45393 2.620479  -0.4308395     3.107962 
1 1 1 15 9  12 o 130.8636 1.372648  171.6473       3.592207  169.1596       5.088531  174.1186       5.071806  129.9158 1.958396  131.8115 1.923887  -1.895676      2.745297 
1 1 1 15 9  13 o 61.67678 1.211839  38.04154       1.485688  38.90339       2.239106  37.36368       1.985789  62.29222 1.797260  61.06135 1.626061  1.230873       2.423678 
1 1 1 15 9  14 o 26.17067 2.015903  6.891347       1.049913  7.149002       1.576546  6.686011       1.407410  26.59856 2.963593  25.74277 2.733602  0.8557873      4.031806 
1 1 1 15 9  15 o 60.06895 1.346236  36.33385       1.616597  35.39902       2.299390  37.24756       2.273261  59.29737 1.938863  60.84052 1.868213  -1.543148      2.692473 
1 1 1 15 9  16 o 86.33430 1.324190  75.23430       2.282107  73.20175       3.303601  77.08955       3.156215  85.19276 1.938898  87.47585 1.804049  -2.283096      2.648380 
1 1 1 15 9  17 o 12.24623 3.449272  1.038192       1.265386  1.148834       1.844163  0.9397553      1.739475  12.54241 4.964526  11.95005 4.789925  0.5923605      6.898543 
1 1 1 15 9  18 o 27.77120 4.699640  8.333552       1.812469  7.967257       1.923678  11.22960       5.409048  27.45575 3.503235  28.08665 8.722031  -0.6309013     9.399281 
1 1 1 15 9  19 o 13.33766 3.467912  1.773309       1.326593  3.168435       1.841310  0.2675742      1.912911  15.96082 5.109054  10.71450 4.690759  5.246323       6.935824 
1 1 1 15 9  20 o 12.32265 3.829387  0.7316437      1.774420  2.573110       2.929675  -0.3352531     2.229969  14.34344 6.025747  10.30186 4.727282  4.041577       7.658774 
1 1 1 15 10 0  o 156.4703 2.957996  245.1768       9.249391  245.1768       9.249391  245.1768       9.249391  156.4703 2.957996  156.4703 2.957996  0.000000       0.000000 
1 1 1 15 10 1  o 91.51198 1.224312  82.95832       2.184114  80.30838       2.772286  87.29456       3.546319  89.60617 1.546928  93.41779 1.898096  -3.811623      2.448623 
1 1 1 15 10 2  o 285.5020 3.965521  819.7281       15.90804  820.6366       17.20334  814.3678       41.78849  286.3470 3.003931  284.6568 7.340152  1.690216       7.931043 
1 1 1 15 10 3  o 56.19241 1.430836  31.79294       1.452659  32.06716       1.722459  31.11745       2.703407  56.62043 1.521058  55.76439 2.423954  0.8560333      2.861673 
1 1 1 15 10 4  o 98.80059 1.108909  96.09571       2.104617  92.32500       2.609240  103.1171       3.560538  96.07456 1.357925  101.5266 1.753500  -5.452057      2.217819 
1 1 1 15 10 5  o 91.96637 1.397147  84.86060       2.482140  85.52107       3.134791  83.75056       4.063918  92.45530 1.695301  91.47745 2.221268  0.9778519      2.794294 
1 1 1 15 10 6  o 229.3698 2.276871  524.4361       10.27421  512.6665       13.30697  541.8082       16.16685  226.2368 2.940938  232.5027 3.476701  -6.265884      4.553742 
1 1 1 15 10 7  o 170.8833 1.867070  292.5091       6.380848  294.8180       9.064116  290.2408       8.984179  171.5517 2.641804  170.2150 2.639068  1.336624       3.734141 
1 1 1 15 10 8  o 164.0049 1.922935  267.5755       5.864065  274.9590       10.50111  264.2297       7.068919  165.5723 3.171154  162.4375 2.175888  3.134796       3.845869 
1 1 1 15 10 9  o 86.49765 1.029782  74.92465       1.779093  73.90760       2.573743  75.85531       2.462011  85.93317 1.497526  87.06213 1.413939  -1.128952      2.059565 
1 1 1 15 10 10 o 45.64889 1.399730  20.97054       1.245165  21.31229       1.597954  20.44228       1.986720  46.13398 1.731862  45.16380 2.199461  0.9701843      2.799460 
1 1 1 15 10 11 o 67.44162 1.127517  45.54931       1.520482  46.57232       2.147049  44.52012       2.153539  68.20247 1.574026  66.68076 1.614813  1.521706       2.255034 
1 1 1 15 10 12 o 125.6158 1.618711  157.2366       3.834647  161.4826       6.681112  155.1507       4.682749  126.8069 2.634366  124.4248 1.881759  2.382080       3.237422 
1 1 1 15 10 13 o 18.42316 2.664141  3.530205       0.9391321 3.716625       1.453038  3.396462       1.230739  18.80820 3.984467  18.03813 3.537600  0.7700787      5.328282 
1 1 1 15 10 14 o 52.73234 1.313691  27.86686       1.373533  28.32774       2.091644  27.51744       1.821245  53.10160 1.969473  52.36308 1.739055  0.7385178      2.627382 
1 1 1 15 10 15 o 90.40286 1.895962  81.04342       3.346931  90.78414       5.467144  75.20454       4.232813  94.55959 2.890846  86.24613 2.453915  8.313461       3.791924 
1 1 1 15 10 16 o 24.19064 2.310980  5.999117       1.117674  5.818548       1.581033  6.179502       1.580226  23.81745 3.319064  24.56382 3.216572  -0.7463684     4.621961 
1 1 1 15 10 17 o 23.72556 2.972615  6.090388       1.382005  5.902156       1.944647  6.282464       1.964402  23.14613 4.360602  24.30498 4.041152  -1.158842      5.945230 
1 1 1 15 10 18 o 24.63973 3.002309  6.749348       1.431310  7.328161       1.961708  6.090450       2.093024  26.16154 3.749221  23.11791 4.690286  3.043633       6.004618 
1 1 1 15 10 19 o 11.54232 3.561320  0.4476883      1.524388  1.053523       2.411391  0.4442450E-01  1.967366  12.56944 5.380484  10.51520 4.667160  2.054238       7.122639 
1 1 1 15 11 0  o 177.6381 2.820132  320.2568       9.711720  334.2249       12.48015  298.8129       15.46330  182.6714 3.418683  172.6047 4.486109  0.000000       0.000000 
1 1 1 15 11 1  o 146.4168 1.484212  214.5787       4.314189  215.3485       5.767100  213.6004       6.500984  146.7192 1.965353  146.1145 2.224620  0.6046753      2.968425 
1 1 1 15 11 2  o 139.7567 1.525510  194.2673       3.655129  193.1917       4.194057  197.6646       7.453478  138.9756 1.508918  140.5378 2.651770  -1.562149      3.051019 
1 1 1 15 11 3  o 143.6040 2.080536  210.4281       4.218712  212.1136       4.574443  200.8376       10.91152  145.6193 1.570686  141.5888 3.853241  4.030472       4.161072 
1 1 1 15 11 4  o 250.4400 2.970290  623.1606       14.41154  651.3434       23.74892  606.7333       18.13156  254.8065 4.660187  246.0734 3.684177  8.733185       5.940581 
1 1 1 15 11 5  o 53.36196 1.631598  29.93634       1.549419  25.27734       2.836179  31.91835       1.849861  50.24105 2.822572  56.48288 1.637542  -6.241833      3.263197 
1 1 1 15 11 6  o 93.16040 1.102555  85.02429       1.975467  93.28821       3.347415  80.60818       2.447018  96.55592 1.733408  89.76487 1.363016  6.791054       2.205111 
1 1 1 15 11 7  o 112.6661 1.459724  123.2301       3.192836  112.2934       3.987660  142.7649       5.329443  105.9219 1.882359  119.4103 2.231568  -13.48837      2.919447 
1 1 1 15 11 8  o 141.2882 1.684037  197.9620       4.419203  205.4021       7.948939  194.6337       5.316549  143.1450 2.776534  139.4314 1.906510  3.713562       3.368074 
1 1 1 15 11 9  o 84.32568 1.030094  71.20467       1.735622  70.22513       2.499712  72.11646       2.411733  83.76369 1.492121  84.88766 1.420544  -1.123970      2.060187 
1 1 1 15 11 10 o 39.16679 1.189785  15.45604       0.9003617 14.99067       1.466628  15.73750       1.140587  38.68338 1.895682  39.65021 1.438312  -0.9668274     2.379570 
1 1 1 15 11 11 o 10.69029 2.746643  0.9357769      0.7760057 0.3233117      1.264031  1.306229       0.9830657 9.821339 4.026844  11.55925 3.736404  -1.737911      5.493286 
1 1 1 15 11 12 o 49.60741 1.164598  24.81115       1.143961  23.36500       1.714434  25.97173       1.535865  48.28909 1.775178  50.92574 1.507946  -2.636650      2.329197 
1 1 1 15 11 13 o 54.46268 1.340757  29.75597       1.454266  29.71025       2.157008  29.79406       1.969098  54.41668 1.981937  54.50869 1.806224  -0.9200668E-01 2.681514 
1 1 1 15 11 14 o 9.712646 2.917472  -0.2976655E-01 0.9945960 0.4566847      1.483907  -0.4265544     1.340189  10.69742 4.370687  8.727871 3.865703  1.969549       5.834943 
1 1 1 15 11 15 o 64.83011 1.285529  42.24115       1.656039  42.77000       2.494440  41.82435       2.214464  65.17041 1.913782  64.48981 1.716910  0.6805954      2.571059 
1 1 1 15 11 16 o 80.97472 1.400643  66.51753       2.255591  62.66378       3.309182  69.86168       3.082629  78.72433 2.101753  83.22510 1.851983  -4.500763      2.801287 
1 1 1 15 11 17 o 17.94656 3.473968  3.697105       1.307899  4.441024       1.783441  2.831462       1.923823  19.89413 4.575003  15.99899 5.229069  3.895145       6.947937 
1 1 1 15 11 18 o 10.51249 3.279767  -0.1094006     1.349698  0.1229433      1.823354  -0.3910215     2.007417  10.61386 4.613185  10.41113 4.663261  0.2027359      6.559534 
1 1 1 15 11 19 o 11.71873 5.226897  0.4379553      2.498513  0.4379553      2.498513  ?              ?         11.71873 5.226897  ?        ?         ?              ?        
1 1 1 15 12 0  o 168.9519 2.557990  287.5130       7.582999  289.1274       8.835065  282.9970       14.77665  169.9449 2.600754  167.9589 4.405602  0.000000       0.000000 
1 1 1 15 12 1  o 128.6814 1.595114  165.3229       4.031661  163.7828       5.218339  167.6035       6.350077  127.9465 2.039266  129.4162 2.453354  -1.469688      3.190228 
1 1 1 15 12 2  o 155.1390 1.670146  239.9310       4.462690  239.0527       5.134407  242.6443       9.024517  154.5873 1.660682  155.6907 2.898220  -1.103378      3.340291 
1 1 1 15 12 3  o 175.8745 2.100592  311.5476       7.325776  326.5424       9.886244  293.2877       10.90961  180.6120 2.736874  171.1371 3.187391  9.474899       4.201183 
1 1 1 15 12 4  o 100.7598 1.481191  103.0199       2.926943  110.2430       3.865192  93.30969       4.481494  104.9666 1.841154  96.55296 2.320745  8.413612       2.962381 
1 1 1 15 12 5  f 102.6081 1.577132  103.2968       3.169374  115.3778       5.129909  95.83863       4.030655  107.3574 2.389174  97.85881 2.059424  9.498581       3.154263 
1 1 1 15 12 6  o 64.44770 1.150283  41.51976       1.481678  42.66275       2.143600  40.47408       2.050329  65.29581 1.641453  63.59959 1.611904  1.696213       2.300566 
1 1 1 15 12 7  o 65.47783 1.038371  42.48078       1.322840  41.17125       1.673915  44.65891       2.158816  64.15077 1.304672  66.80488 1.615762  -2.654106      2.076742 
1 1 1 15 12 8  f 78.53271 1.164128  61.58168       1.816993  60.46448       2.427062  63.00624       2.740655  77.72781 1.561257  79.33762 1.727210  -1.609810      2.328257 
1 1 1 15 12 9  o 9.550776 2.474191  0.7504677      0.5856540 0.4719651      1.103986  0.8595387      0.6908815 9.613310 3.829757  9.488242 3.133599  0.1250677      4.948382 
1 1 1 15 12 10 o 44.33451 1.063608  19.75203       0.9130709 19.38000       1.483930  19.97871       1.158296  43.99069 1.686641  44.67833 1.296261  -0.6876411     2.127217 
1 1 1 15 12 11 o 62.97207 1.083697  39.82676       1.358967  38.26396       1.993680  41.18307       1.857298  61.81008 1.612746  64.13406 1.447981  -2.323978      2.167395 
1 1 1 15 12 12 o 21.62329 2.959622  4.501391       1.169440  3.763140       1.406611  6.153900       2.104475  18.97475 3.840708  24.27184 4.504043  -5.297096      5.919243 
1 1 1 15 12 13 o 24.28635 2.066310  5.749845       0.9823720 6.956117       1.603331  5.024815       1.243021  26.24683 3.054332  22.32588 2.783811  3.920946       4.132620 
1 1 1 15 12 14 o 19.35957 2.805369  3.914609       1.036543  4.336174       1.620934  3.622957       1.348236  20.20667 4.153386  18.51247 3.772237  1.694202       5.610738 
1 1 1 15 12 15 o 35.40973 1.644789  12.64422       1.163653  13.37089       1.688685  11.98717       1.605753  36.37735 2.321066  34.44211 2.331090  1.935242       3.289579 
1 1 1 15 12 16 o 17.65861 3.165141  3.551383       1.181270  4.814868       1.576326  1.933009       1.784023  21.19533 3.861553  14.12188 5.016063  7.073451       6.330283 
1 1 1 15 12 17 o 19.23892 3.322108  4.045812       1.290123  2.737328       1.706168  5.792865       1.971472  15.67081 4.905025  22.80703 4.481777  -7.136217      6.644215 
1 1 1 15 12 18 o 18.07354 3.634397  3.958426       1.377855  4.284677       1.782711  3.474371       2.171460  19.14256 4.687489  17.00453 5.555431  2.138031       7.268795 
1 1 1 15 12 19 o 11.01622 3.578346  -0.1804349     1.721927  0.5572848      2.866365  -0.5969945     2.153894  12.12521 5.494683  9.907236 4.585488  2.217974       7.156692 
1 1 1 15 13 0  o 302.8876 4.505197  916.9559       23.46718  913.1263       26.99752  928.7936       47.46600  301.8924 4.473580  303.8829 7.821398  0.000000       0.000000 
1 1 1 15 13 1  o 207.2077 1.955304  430.6390       7.877580  433.5281       10.04531  426.0243       12.69549  208.1362 2.413157  206.2792 3.077259  1.857010       3.910607 
1 1 1 15 13 2  o 41.61341 1.043796  17.10196       0.8165680 16.69419       0.9915202 17.96146       1.439542  40.85435 1.213482  42.37247 1.698676  -1.518112      2.087592 
1 1 1 15 13 3  o 51.13991 2.623355  26.18229       2.683163  26.18229       2.683163  ?              ?         51.13991 2.623355  ?        ?         ?              ?        
1 1 1 15 13 4  o 287.1133 3.392704  824.8696       18.99145  840.5435       30.59988  815.0494       24.22078  289.1967 5.290496  285.0299 4.248814  4.166840       6.785409 
1 1 1 15 13 5  o 68.20927 1.365785  43.55243       1.706595  54.10405       3.264420  39.58402       2.001957  73.51881 2.220126  62.89972 1.591388  10.61908       2.731570 
1 1 1 15 13 6  o 55.61382 1.847886  30.99370       2.050276  30.81651       3.002568  31.14849       2.806415  55.46135 2.706902  55.76629 2.516229  -0.3049355     3.695772 
1 1 1 15 13 7  o 113.1686 1.441631  127.3764       3.022528  125.9928       3.633585  130.4842       5.445709  112.2032 1.619199  114.1340 2.385665  -1.930817      2.883262 
1 1 1 15 13 8  o 148.9569 1.659663  222.3351       4.944108  223.6796       6.970531  220.9739       7.013718  149.4119 2.332656  148.5018 2.361492  0.9100494      3.319326 
1 1 1 15 13 9  o 166.1652 1.941967  277.8217       6.097545  274.4035       10.47972  279.5712       7.497275  165.3030 3.169850  167.0273 2.244326  -1.724304      3.883934 
1 1 1 15 13 10 o 150.3270 1.467062  226.2731       4.406395  230.5433       6.399119  222.4225       6.076555  151.6692 2.109564  148.9848 2.039320  2.684433       2.934124 
1 1 1 15 13 11 o 99.39449 1.321329  99.66361       2.557713  95.97009       4.074059  102.0664       3.285981  97.83966 2.082008  100.9493 1.627540  -3.109642      2.642659 
1 1 1 15 13 12 o 132.0138 1.795731  173.5247       4.341124  171.2602       5.169696  178.9402       7.994533  130.6846 1.977928  133.3429 2.997734  -2.658295      3.591463 
1 1 1 15 13 13 o 22.83085 2.348059  5.662839       0.9770938 4.229796       1.546278  6.615410       1.260686  20.03576 4.000375  25.62595 2.459783  -5.590199      4.696119 
1 1 1 15 13 14 o 14.72104 3.093946  2.215561       0.9783726 2.825101       1.491129  1.754784       1.296461  16.24588 4.456851  13.19619 4.292609  3.049694       6.187892 
1 1 1 15 13 15 o 28.96683 3.740163  10.72659       1.458927  6.631495       3.657707  11.50134       1.590961  24.20966 7.098687  33.72400 2.358796  -9.514339      7.480326 
1 1 1 15 13 16 o 10.68840 3.177056  0.2923151      1.167480  0.7750643      1.588546  -0.2746894     1.721600  11.34689 4.565243  10.02991 4.419650  1.316980       6.354113 
1 1 1 15 13 17 o 30.32985 2.382271  9.415637       1.422968  7.483387       1.870256  12.07174       2.192765  26.66331 3.507171  33.99639 3.224997  -7.333076      4.764542 
1 1 1 15 13 18 o 17.85088 3.652131  3.893355       1.389622  4.314803       1.839606  3.333287       2.120672  19.07540 4.817811  16.62637 5.490076  2.449030       7.304262 
1 1 1 15 13 19 o 11.20378 5.196619  -0.6124189     2.785264  -0.6124189     2.785264  ?              ?         11.20378 5.196619  ?        ?         ?              ?        
1 1 1 15 14 0  o 41.67716 1.853304  18.13581       1.480250  21.77170       2.013505  13.85967       2.183604  46.50007 2.175246  36.85426 3.001207  0.000000       0.000000 
1 1 1 15 14 1  o 66.08248 1.150216  43.68536       1.520116  43.56108       2.138527  43.81229       2.161190  65.98759 1.620401  66.17738 1.632877  -0.1897888     2.300432 
1 1 1 15 14 2  o 18.42560 2.105148  3.038658       0.7152706 0.9101554      0.8812456 7.148253       1.224502  10.12665 3.532429  26.72456 2.290967  -16.59791      4.210296 
1 1 1 15 14 3  o 244.3094 2.716030  604.3251       12.71963  619.9653       15.97847  577.2685       21.01607  248.7632 3.211583  239.8556 4.380984  8.907623       5.432061 
1 1 1 15 14 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 15 14 5  o 109.9573 1.720402  121.0643       3.782814  120.4088       5.296686  121.7467       5.404353  109.6547 2.415167  110.2599 2.450733  -0.6052399     3.440803 
1 1 1 15 14 6  o 23.73137 1.899108  5.632493       0.9001483 6.062842       1.300020  5.236150       1.247601  24.60138 2.642169  22.86137 2.728624  1.740011       3.798216 
1 1 1 15 14 7  o 57.19350 1.741319  31.96007       1.856568  35.00338       3.356937  30.61904       2.228385  59.08811 2.840620  55.29889 2.014855  3.789219       3.482637 
1 1 1 15 14 8  o 62.17258 1.570550  37.63507       1.881909  34.91336       2.329861  42.74414       3.192127  59.04253 1.973037  65.30264 2.444103  -6.260117      3.141100 
1 1 1 15 14 9  o 75.13904 1.253187  53.38654       1.619434  62.79530       3.397171  50.61972       1.842221  79.15839 2.145806  71.11967 1.295156  8.038719       2.506374 
1 1 1 15 14 10 o 141.4749 1.493899  200.8017       4.211227  203.1853       5.732692  198.0077       6.206652  142.4021 2.012854  140.5478 2.208022  1.854294       2.987799 
1 1 1 15 14 11 o 81.03204 1.083337  65.62571       1.739783  66.68690       2.654454  64.82655       2.303541  81.59804 1.626543  80.46606 1.431374  1.131981       2.166673 
1 1 1 15 14 12 o 50.94769 1.196104  26.24109       1.198372  24.67517       1.841397  27.39159       1.578356  49.60593 1.856025  52.28944 1.509250  -2.683510      2.392209 
1 1 1 15 14 13 o 51.32652 1.315250  26.59061       1.313811  25.85208       2.101754  27.06429       1.683201  50.71261 2.072220  51.94044 1.620319  -1.227825      2.630500 
1 1 1 15 14 14 o 37.60284 1.529891  14.22948       1.144174  14.58847       1.719919  13.94447       1.532469  38.01189 2.262344  37.19379 2.060114  0.8181038      3.059783 
1 1 1 15 14 15 o 36.96399 1.666774  13.77320       1.229464  14.82637       1.812396  12.87543       1.673364  38.26509 2.368211  35.66288 2.346086  2.602211       3.333548 
1 1 1 15 14 16 o 37.35823 2.531260  14.87909       1.672695  15.27393       1.973090  13.87038       3.153710  38.64820 2.552629  36.06826 4.371863  2.579945       5.062519 
1 1 1 15 14 17 f 33.14241 2.163732  11.47744       1.414624  11.81536       1.872080  11.02767       2.159786  33.82925 2.766954  32.45557 3.327297  1.373684       4.327464 
1 1 1 15 14 18 o 11.61272 3.792454  -0.8350962     1.846535  0.1052713      3.443455  -1.214651      2.187675  13.37539 6.043855  9.850056 4.582866  3.525331       7.584909 
1 1 1 15 14 19 o 21.11716 6.340743  6.487503       2.891113  6.487503       2.891113  ?              ?         21.11716 6.340743  ?        ?         ?              ?        
1 1 1 15 15 0  o 31.50823 1.420110  10.10063       0.8818790 10.61836       1.204015  9.501414       1.295315  32.42017 1.869876  30.59628 2.137853  0.000000       0.000000 
1 1 1 15 15 1  o 79.15073 1.020721  60.69579       1.459724  58.23706       1.711102  67.26866       2.797677  76.30483 1.121228  81.99663 1.705971  -5.691795      2.041443 
1 1 1 15 15 2  o 199.2695 2.600479  397.5645       10.36392  397.5645       10.36392  ?              ?         199.2695 2.600479  ?        ?         ?              ?        
1 1 1 15 15 3  o 102.2239 1.687690  102.7585       3.052052  100.7154       3.547518  108.5788       5.987586  100.3276 1.767967  104.1203 2.875322  -3.792656      3.375379 
1 1 1 15 15 4  o 131.4103 2.084921  171.1745       4.668174  169.5271       5.336308  176.5453       9.635156  130.1424 2.050180  132.6781 3.631026  -2.535721      4.169843 
1 1 1 15 15 5  o 125.5242 1.651429  154.2835       3.944706  168.9716       6.843351  146.9745       4.827412  129.8758 2.634575  121.1726 1.991956  8.703194       3.302858 
1 1 1 15 15 6  o 148.7138 1.660679  221.2046       4.934413  215.0567       6.796986  228.0554       7.174975  146.5350 2.319237  150.8926 2.377511  -4.357620      3.321358 
1 1 1 15 15 7  o 111.6438 1.739573  123.8389       3.842384  131.8817       5.957870  118.1114       5.027685  114.7078 2.596977  108.5798 2.315204  6.128036       3.479146 
1 1 1 15 15 8  o 67.45864 1.089838  44.93779       1.424395  43.19653       1.787511  47.96693       2.357627  65.69957 1.360367  69.21771 1.703052  -3.518143      2.179676 
1 1 1 15 15 9  o 46.91270 0.9707891 20.61178       0.8279138 25.45386       1.603884  18.85292       0.9666558 50.41922 1.590548  43.40619 1.113500  7.013027       1.941578 
1 1 1 15 15 10 o 86.76073 1.111820  75.38232       1.929049  76.60077       2.727485  74.16280       2.728688  87.46325 1.559218  86.05820 1.585374  1.405045       2.223639 
1 1 1 15 15 11 o 34.08249 1.364803  11.72239       0.8975229 11.33781       1.465548  11.95319       1.135334  33.62112 2.179504  34.54386 1.643322  -0.9227371     2.729605 
1 1 1 15 15 12 o 53.41593 1.169342  28.74809       1.236412  27.42407       1.863312  29.78967       1.652678  52.30186 1.781306  54.53000 1.515384  -2.228142      2.338684 
1 1 1 15 15 13 o 22.63738 2.268784  5.040264       1.012317  6.175145       1.601652  4.285310       1.306332  24.69633 3.242691  20.57842 3.174032  4.117910       4.537569 
1 1 1 15 15 14 o 13.92811 3.105116  2.001837       0.9734367 1.662848       1.463709  2.270670       1.303476  13.20028 4.557504  14.65594 4.218547  -1.455659      6.210232 
1 1 1 15 15 15 o 35.68789 1.639258  12.87568       1.169098  13.60269       1.685503  12.20162       1.622977  36.66108 2.298764  34.71469 2.337594  1.946381       3.278515 
1 1 1 15 15 16 o 27.87917 2.761198  7.456795       1.385314  6.598483       1.601914  10.00254       2.758826  25.23389 3.174133  30.52445 4.519042  -5.290564      5.522396 
1 1 1 15 15 17 o 60.89171 2.261096  0.000000       0.000000  ?              ?         37.90631       2.753640  ?        ?         60.89171 2.261096  ?              ?        
1 1 1 15 15 18 o 29.45548 3.354590  11.87220       1.847903  2.946219       2.672428  20.05005       2.557985  15.59634 6.024458  43.31461 2.952797  -27.71827      6.709180 
1 1 1 15 15 19 o 33.59221 4.051406  0.000000       0.000000  ?              ?         13.23445       2.721914  ?        ?         33.59221 4.051406  ?              ?        
1 1 1 15 16 0  o 106.1534 2.069927  112.9455       4.380781  111.5339       6.017915  114.5369       6.389487  105.4543 2.857971  106.8525 2.995063  0.000000       0.000000 
1 1 1 15 16 1  o 92.21184 1.159229  84.99339       2.039576  84.80922       2.528710  85.33624       3.450230  92.07587 1.373167  92.34782 1.868062  -0.2719498     2.318457 
1 1 1 15 16 2  o 114.5301 1.750785  135.6575       3.400930  139.7716       3.920141  123.1392       6.838175  118.1937 1.658354  110.8666 3.083967  7.327164       3.501570 
1 1 1 15 16 3  o 144.3102 1.946540  208.4259       5.618110  208.4259       5.618110  ?              ?         144.3102 1.946540  ?        ?         ?              ?        
1 1 1 15 16 4  o 98.19982 1.311966  95.41817       2.497735  92.23257       3.140989  100.8974       4.119371  96.00533 1.635841  100.3943 2.051596  -4.388977      2.623932 
1 1 1 15 16 5  o 92.84656 1.214675  86.27805       2.255046  85.88303       3.219876  86.65832       3.159224  92.63714 1.737897  93.05598 1.697485  -0.4188461     2.429350 
1 1 1 15 16 6  o 49.63449 1.215293  24.64786       1.206004  25.56329       1.724063  23.77073       1.687615  50.53688 1.705747  48.73211 1.731523  1.804771       2.430585 
1 1 1 15 16 7  f 74.02100 1.192976  54.86197       1.765604  54.31108       2.519489  55.39358       2.474988  73.65468 1.710339  74.38733 1.663582  -0.7326508     2.385951 
1 1 1 15 16 8  o 77.48628 1.301402  60.26054       2.001887  58.99574       3.003122  61.27200       2.685604  76.74562 1.956543  78.22694 1.716547  -1.481323      2.602805 
1 1 1 15 16 9  o 43.82146 1.187511  17.18806       0.8407229 22.82950       1.976362  15.94166       0.9289649 47.72935 2.070384  39.91356 1.163721  7.815792       2.375023 
1 1 1 15 16 10 o 89.68745 1.212580  79.74008       2.090553  83.58270       3.513011  77.63318       2.601289  91.32263 1.923407  88.05227 1.477128  3.270363       2.425160 
1 1 1 15 16 11 o 109.8793 1.312073  121.3293       2.857179  118.4782       4.315310  123.5547       3.812555  108.7092 1.984795  111.0494 1.716604  -2.340126      2.624146 
1 1 1 15 16 12 o 29.09152 1.566336  8.459167       0.8726119 8.661205       1.470752  8.349409       1.084025  29.33834 2.506536  28.84470 1.879071  0.4936333      3.132671 
1 1 1 15 16 13 o 27.71374 2.588986  7.436881       1.303117  6.946659       1.526474  8.754031       2.502135  26.20474 2.912591  29.22273 4.281145  -3.017998      5.177971 
1 1 1 15 16 14 o 12.33679 3.665568  0.7257178      1.259680  -1.252085      3.267509  1.070979       1.365209  13.08097 5.900363  11.59261 4.351009  1.488360       7.331137 
1 1 1 15 16 15 o 39.67968 1.554260  15.92761       1.233428  16.02031       1.750916  15.83630       1.737818  39.79387 2.199982  39.56548 2.196129  0.2283897      3.108521 
1 1 1 15 16 16 o 30.79189 2.030920  9.719791       1.245509  8.614352       1.690471  11.03245       1.842115  28.87109 2.927620  32.71270 2.815597  -3.841610      4.061840 
1 1 1 15 16 17 o 16.37307 3.761579  3.041586       1.396900  2.880066       1.839966  3.261353       2.146240  15.92418 5.108183  16.82195 5.523075  -0.8977757     7.523157 
1 1 1 15 16 18 o 14.27260 4.083466  2.109833       1.810130  1.642964       2.502021  2.622556       2.622015  13.51585 5.616685  15.02936 5.928881  -1.513515      8.166932 
1 1 1 15 16 19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 15 17 0  o 16.84975 2.510197  3.290615       0.6896313 3.476774       0.8481491 2.927417       1.184685  18.17974 2.398631  15.51976 4.410320  0.000000       0.000000 
1 1 1 15 17 1  o 74.53484 1.039812  56.30713       1.529889  63.37165       2.098846  48.29833       2.234720  79.59168 1.318508  69.47800 1.608221  10.11368       2.079625 
1 1 1 15 17 2  o 43.80258 1.070662  19.03100       0.9132807 18.49643       1.158078  19.91034       1.485290  42.99846 1.346650  44.60670 1.664874  -1.608246      2.141325 
1 1 1 15 17 3  o 81.60699 1.384866  66.52166       1.934731  66.39134       2.220505  66.93246       3.942419  81.46177 1.362913  81.75222 2.411200  -0.2904510     2.769732 
1 1 1 15 17 4  o 20.05540 1.879749  4.031091       0.7325390 4.036928       0.9319445 4.021653       1.184984  20.07861 2.320740  20.03219 2.957700  0.4641724E-01  3.759498 
1 1 1 15 17 5  f 112.9434 1.384594  127.6191       2.981445  127.4074       3.693691  128.0149       5.050591  112.8289 1.636855  113.0578 2.233632  -0.2289505     2.769189 
1 1 1 15 17 6  o 100.8156 1.277739  101.6641       2.574736  104.1824       3.721445  99.35175       3.565982  102.0111 1.824039  99.62017 1.789789  2.390930       2.555477 
1 1 1 15 17 7  o 9.643986 2.844070  0.1528614      0.9194271 -0.1339064     1.304376  0.4360437      1.296196  9.125451 3.933035  10.16252 4.109278  -1.037068      5.688139 
1 1 1 15 17 8  o 76.85643 1.350823  58.95521       2.047062  60.46777       3.191565  57.89805       2.668195  77.67998 2.054303  76.03289 1.754632  1.647087       2.701647 
1 1 1 15 17 9  o 47.43727 1.221960  22.69595       0.9983007 22.22098       2.002341  22.85306       1.151640  47.08674 2.126226  47.78780 1.204952  -0.7010536     2.443920 
1 1 1 15 17 10 o 42.26195 2.314864  17.99172       1.856436  18.03276       2.290794  17.91319       3.168566  42.37426 2.703050  42.14964 3.758711  0.2246170      4.629729 
1 1 1 15 17 11 o 32.58784 1.407534  11.02814       0.8657470 9.415065       1.429095  11.96335       1.088146  30.62032 2.333573  34.55536 1.574497  -3.935032      2.815067 
1 1 1 15 17 12 o 104.0339 1.215148  108.4628       2.521146  110.6739       3.724144  106.5923       3.425434  104.9989 1.773420  103.0688 1.661722  1.930138       2.430296 
1 1 1 15 17 13 o 32.19228 2.143683  10.61309       1.271422  10.74457       1.532022  10.32219       2.278879  32.61886 2.348369  31.76569 3.587013  0.8531666      4.287365 
1 1 1 15 17 14 o 11.71218 3.086567  1.120563       0.9668682 1.064959       1.439389  1.166279       1.305161  11.74379 4.452199  11.68056 4.276156  0.6322765E-01  6.173134 
1 1 1 15 17 15 o 38.85879 1.603927  15.32928       1.244268  15.24429       1.812084  15.40510       1.711539  38.73886 2.338845  38.97872 2.195479  -0.2398567     3.207854 
1 1 1 15 17 16 o 23.52774 2.597712  5.972116       1.178568  6.549255       1.611564  5.308555       1.728016  25.05641 3.215872  21.99908 4.080514  3.057329       5.195424 
1 1 1 15 17 17 o 34.12160 3.545979  0.000000       0.000000  ?              ?         12.46377       2.419890  ?        ?         34.12160 3.545979  ?              ?        
1 1 1 15 17 18 o 12.81651 5.719598  0.000000       0.000000  ?              ?         0.7749838      2.995323  ?        ?         12.81651 5.719598  ?              ?        
1 1 1 15 18 0  o 62.71460 1.505689  39.24506       1.875887  36.96991       2.516254  42.09160       2.814547  60.68000 2.078723  64.74919 2.178831  0.000000       0.000000 
1 1 1 15 18 1  o 26.03721 1.039552  6.860538       0.4999614 6.989913       0.6041000 6.579273       0.8907232 26.43409 1.142653  25.64034 1.736957  0.7937508      2.079105 
1 1 1 15 18 2  o 49.31384 1.004212  24.33913       0.9670268 24.36920       1.240544  24.29255       1.543836  49.35539 1.256746  49.27230 1.566638  0.8309174E-01  2.008423 
1 1 1 15 18 3  o 42.37751 1.100462  18.41291       0.9056315 20.34235       1.188672  15.74330       1.398200  45.09267 1.318033  39.66236 1.762629  5.430309       2.200925 
1 1 1 15 18 4  o 67.67408 1.137020  45.05175       1.515100  41.70154       1.949656  50.15959       2.407355  64.55497 1.510074  70.79319 1.700273  -6.238220      2.274039 
1 1 1 15 18 5  o 85.11665 1.172276  72.13254       1.901076  71.27884       2.347594  73.75887       3.240234  84.40018 1.390752  85.83313 1.887519  -1.432953      2.344551 
1 1 1 15 18 6  f 10.42187 2.867988  0.6252457      0.8777210 0.1566468      1.287475  1.032152       1.199735  9.588028 4.009524  11.25570 4.101844  -1.667675      5.735975 
1 1 1 15 18 7  o 62.57436 1.177217  39.16261       1.472478  37.53922       2.047857  40.90035       2.118750  61.23276 1.672191  63.91595 1.657450  -2.683193      2.354434 
1 1 1 15 18 8  o 80.81163 1.821241  65.56026       2.941236  64.47517       4.223006  66.58247       4.098843  80.15566 2.634253  81.46760 2.515628  -1.311935      3.642482 
1 1 1 15 18 9  o 75.81865 1.154300  58.08177       1.726023  61.10747       2.295281  54.14407       2.618449  78.12232 1.469030  73.51498 1.780895  4.607346       2.308600 
1 1 1 15 18 10 o 58.55051 1.410248  33.97770       1.545875  33.28184       1.871405  35.47256       2.742878  57.64231 1.623291  59.45871 2.306540  -1.816395      2.820497 
1 1 1 15 18 11 o 61.21724 1.073893  37.90025       1.296057  35.14648       1.965290  40.01959       1.724105  59.21996 1.659314  63.21452 1.363694  -3.994560      2.147786 
1 1 1 15 18 12 o 24.69639 1.861130  6.376575       0.8586684 5.465997       1.447618  6.870859       1.066556  23.24531 3.113784  26.14747 2.039502  -2.902163      3.722260 
1 1 1 15 18 13 o 33.46570 2.237554  10.03089       1.129359  13.64945       2.912197  9.390363       1.225244  36.40282 3.999961  30.52859 2.006716  5.874229       4.475109 
1 1 1 15 18 14 o 13.15339 3.220391  1.649776       1.054298  1.084885       1.560518  2.124140       1.430019  12.02531 4.613228  14.28148 4.494641  -2.256169      6.440782 
1 1 1 15 18 15 o 46.76797 1.390877  22.26549       1.294651  20.36350       1.865236  24.03365       1.798418  44.79488 2.081974  48.74106 1.844870  -3.946178      2.781755 
1 1 1 15 18 16 o 29.36711 2.186867  8.572658       1.253138  6.591725       1.599280  11.72331       2.016924  25.13611 3.181240  33.59811 3.001544  -8.462000      4.373735 
1 1 1 15 18 17 o 31.00496 4.034314  13.03725       2.156491  8.180696       3.819436  15.30994       2.612795  24.25413 7.289054  37.75580 3.460124  -13.50167      8.068628 
1 1 1 15 18 18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 15 19 0  o 47.33633 1.259401  23.21605       1.061451  24.16289       1.261533  20.92083       1.964138  49.10022 1.286608  45.57245 2.165411  0.000000       0.000000 
1 1 1 15 19 1  o 97.88324 1.007921  95.75922       1.928336  95.38699       2.474825  96.33445       3.076479  97.64660 1.267236  98.11988 1.567715  -0.4732819     2.015841 
1 1 1 15 19 2  o 153.1236 1.748757  235.1261       5.091986  235.7468       6.296823  233.9533       8.655763  153.4547 2.051687  152.7926 2.832521  0.6621704      3.497513 
1 1 1 15 19 3  o 128.8993 1.725689  165.7931       4.437526  175.4814       6.567614  157.6548       6.019383  132.3467 2.481215  125.4519 2.399080  6.894775       3.451379 
1 1 1 15 19 4  o 139.3046 2.606542  194.4828       7.262065  194.4828       7.262065  ?              ?         139.3046 2.606542  ?        ?         ?              ?        
1 1 1 15 19 5  o 78.84554 1.208201  62.34681       1.900901  64.29525       2.627509  60.20708       2.753472  80.14382 1.639246  77.54726 1.775351  2.596565       2.416402 
1 1 1 15 19 6  o 88.35791 1.203988  78.29470       2.047478  78.65117       2.570594  77.67609       3.386286  88.64773 1.449893  88.06808 1.922539  0.5796432      2.407975 
1 1 1 15 19 7  o 21.16508 3.914586  5.654886       1.399855  0.6978616      4.197714  6.275129       1.484853  17.33478 7.243862  24.99538 2.970254  -7.660603      7.829173 
1 1 1 15 19 8  o 38.33858 1.535369  14.62617       1.172024  12.88756       1.589095  16.70004       1.735559  35.85638 2.215916  40.82077 2.125829  -4.964382      3.070738 
1 1 1 15 19 9  o 31.85808 1.921536  10.14488       1.212375  9.862797       1.596526  10.52913       1.863348  31.34576 2.546637  32.37039 2.878167  -1.024624      3.843072 
1 1 1 15 19 10 o 69.32178 1.217616  47.61377       1.624274  50.08775       2.724839  46.25013       2.022981  70.68589 1.927428  67.95766 1.488413  2.728226       2.435231 
1 1 1 15 19 11 o 62.87294 1.095630  39.65151       1.347310  39.48068       2.139599  39.76376       1.734353  62.74524 1.704989  63.00064 1.376457  -0.2554016     2.191261 
1 1 1 15 19 12 o 47.53746 1.196420  22.95162       1.117874  20.99976       1.704847  24.42376       1.480591  45.72486 1.864245  49.35005 1.500091  -3.625191      2.392840 
1 1 1 15 19 13 o 34.04336 1.491007  11.64255       0.9982842 11.90812       1.568471  11.46171       1.294285  34.34484 2.283417  33.74188 1.917920  0.6029549      2.982014 
1 1 1 15 19 14 o 41.72515 1.499814  17.92464       1.204264  16.25380       1.940005  18.97210       1.536039  40.04838 2.422077  43.40192 1.769552  -3.353542      2.999629 
1 1 1 15 19 15 o 21.40708 2.505826  4.852858       1.048279  4.580084       1.489079  5.120856       1.475988  20.61399 3.750452  22.20017 3.324271  -1.586180      5.011653 
1 1 1 15 19 16 o 21.34243 3.841851  5.984422       1.753731  2.303152       3.352396  7.371414       2.057754  16.37606 6.614012  26.30881 3.910771  -9.932745      7.683702 
1 1 1 15 19 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 15 19 18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 15 20 0  o 23.70453 1.805366  5.380161       0.6680455 5.116230       0.7394902 6.551470       1.557842  22.43057 1.666724  24.97849 3.203032  0.000000       0.000000 
1 1 1 15 20 1  o 105.2756 1.439123  107.7883       2.968258  96.24413       3.765174  126.7431       4.824610  98.04932 1.920041  112.5019 2.144236  -14.45254      2.878246 
1 1 1 15 20 2  o 39.32437 1.044454  15.57595       0.8138752 16.36255       1.096629  14.61143       1.214338  40.43898 1.355905  38.20976 1.589041  2.229218       2.088907 
1 1 1 15 20 3  o 114.0789 1.373595  130.6990       3.020015  131.8121       3.802530  128.7973       4.970069  114.7579 1.656761  113.3998 2.191392  1.358078       2.747190 
1 1 1 15 20 4  o 152.3713 1.850552  230.9521       5.480813  225.3180       6.934314  240.3309       8.946747  149.9569 2.312103  154.7857 2.890043  -4.828842      3.701103 
1 1 1 15 20 5  o 75.31950 1.126579  57.03022       1.650211  57.85275       2.109383  55.73271       2.649337  76.03172 1.387173  74.60729 1.775521  1.424431       2.253159 
1 1 1 15 20 6  o 70.21085 1.315470  49.40508       1.845671  48.41746       2.648325  50.33777       2.573622  69.52551 1.904571  70.89619 1.815064  -1.370682      2.630940 
1 1 1 15 20 7  o 91.45728 1.382082  84.00790       2.500286  82.38924       3.810244  85.23199       3.313454  90.66807 2.101205  92.24650 1.795979  -1.578430      2.764164 
1 1 1 15 20 8  o 216.8000 3.339408  472.2726       12.47851  468.6530       14.35812  483.4462       25.22683  215.8028 3.326676  217.7972 5.791357  -1.994446      6.678816 
1 1 1 15 20 9  o 66.24431 1.309270  43.97026       1.734465  44.40248       2.473982  43.55246       2.432356  66.56390 1.858351  65.92471 1.844798  0.6391830      2.618540 
1 1 1 15 20 10 o 60.38142 1.193071  34.25018       1.282284  41.62029       2.566289  31.79786       1.480323  64.41199 1.992089  56.35086 1.313487  8.061123       2.386141 
1 1 1 15 20 11 o 89.06096 1.705533  80.41557       2.442191  78.99280       5.391825  80.78280       2.739297  88.37162 3.050654  89.75031 1.526066  -1.378685      3.411065 
1 1 1 15 20 12 o 42.24086 2.113735  19.50083       1.236232  16.20421       3.139695  20.10569       1.344869  39.72849 3.951440  44.75322 1.502539  -5.024727      4.227470 
1 1 1 15 20 13 o 68.46068 1.392102  47.37857       1.866498  48.03130       2.416342  46.41292       2.939006  69.10101 1.748413  67.82036 2.166758  1.280647       2.784204 
1 1 1 15 20 14 o 37.02962 1.489758  13.70479       1.083534  14.68703       1.725803  13.06567       1.392109  38.08042 2.265998  35.97882 1.934623  2.101601       2.979516 
1 1 1 15 20 15 o 30.79831 1.813264  9.662004       1.109545  8.229196       1.508803  11.34933       1.637334  28.29756 2.665960  33.29905 2.458529  -5.001497      3.626529 
1 1 1 15 20 16 o 20.71400 3.540087  5.536810       1.760323  0.5526067      2.941207  8.318663       2.197327  13.57699 5.879413  27.85100 3.944790  -14.27401      7.080174 
1 1 1 15 20 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 15 20 18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 15 21 0  o 20.54420 3.449285  6.432401       1.162763  8.435649       1.414935  2.265736       2.040626  28.70758 2.500584  12.38081 6.429411  0.000000       0.000000 
1 1 1 15 21 1  o 87.14001 0.9682171 75.60976       1.669734  73.53106       2.193951  78.47112       2.574054  85.72704 1.279614  88.55299 1.453398  -2.825958      1.936434 
1 1 1 15 21 2  o 34.95078 0.9102712 12.18797       0.5520449 12.15309       0.6375959 12.29240       1.103314  34.85619 0.9146093 35.04536 1.574123  -0.1891670     1.820542 
1 1 1 15 21 3  o 28.12241 1.339376  7.812425       0.7473454 7.098572       0.9840078 8.785480       1.148848  26.62578 1.847848  29.61904 1.939374  -2.993254      2.678752 
1 1 1 15 21 4  o 45.82199 1.086638  20.78428       0.9717814 20.00511       1.234679  22.05275       1.575365  44.71004 1.380763  46.93394 1.678279  -2.223900      2.173276 
1 1 1 15 21 5  o 112.8599 1.603327  127.5751       3.613307  129.0760       5.273747  126.2473       4.960593  113.4788 2.323670  112.2410 2.209795  1.237808       3.206655 
1 1 1 15 21 6  o 83.90301 1.461223  70.39059       2.100845  70.24008       2.412309  70.86317       4.274482  83.76488 1.439929  84.04114 2.543089  -0.2762604     2.922447 
1 1 1 15 21 7  o 25.53189 3.050510  6.234868       1.359553  5.717692       1.575660  7.741894       2.689701  23.84731 3.303643  27.21647 5.129169  -3.369167      6.101019 
1 1 1 15 21 8  o 48.39135 1.366446  23.27740       1.316914  21.31518       1.767645  25.72505       1.974226  46.11894 1.916399  50.66375 1.948362  -4.544811      2.732892 
1 1 1 15 21 9  o 82.52606 1.332127  68.21564       2.197969  66.18604       3.063635  70.36834       3.155180  81.26188 1.885038  83.79025 1.882785  -2.528366      2.664254 
1 1 1 15 21 10 o 63.31483 1.684300  39.19514       1.781816  38.34201       2.014312  42.26406       3.820425  61.85275 1.628313  64.77692 2.948909  -2.924179      3.368600 
1 1 1 15 21 11 o 51.40146 1.289182  27.20345       1.210357  24.82226       2.168505  28.28096       1.458722  49.68225 2.182374  53.12067 1.373027  -3.438423      2.578364 
1 1 1 15 21 12 o 37.24670 1.367767  13.92174       0.9582186 14.11449       1.672358  13.82753       1.169168  37.39430 2.236114  37.09909 1.575736  0.2952042      2.735535 
1 1 1 15 21 13 o 48.84737 1.252224  24.09425       1.204891  23.56689       1.862266  24.47396       1.580210  48.35691 1.925543  49.33783 1.601419  -0.9809151     2.504447 
1 1 1 15 21 14 o 25.72379 2.675975  6.693207       1.262443  6.363481       1.495914  7.509213       2.353297  24.86759 3.007760  26.57998 4.426822  -1.712397      5.351950 
1 1 1 15 21 15 o 25.65332 2.131072  6.790199       1.089853  7.408897       1.621454  6.280340       1.471941  26.70565 3.035789  24.60098 2.991630  2.104662       4.262144 
1 1 1 15 21 16 o 19.55373 4.576224  4.522864       1.895233  5.529319       3.806241  4.191069       2.185416  20.45864 7.320722  18.64881 5.493117  1.809835       9.152448 
1 1 1 15 21 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 15 21 18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 15 22 0  o 44.82919 1.085352  20.46962       0.9298757 21.27114       1.172548  19.11122       1.526460  46.06065 1.274990  43.59773 1.756803  0.000000       0.000000 
1 1 1 15 22 1  o 56.08077 1.139937  31.59474       1.008812  31.66586       1.123557  31.29889       2.291435  56.26157 0.9985121 55.89997 2.049585  0.3615990      2.279874 
1 1 1 15 22 2  o 213.9520 2.300553  466.2480       9.124355  477.8165       11.07789  441.8441       16.08973  218.3125 2.537164  209.5914 3.838355  8.721115       4.601105 
1 1 1 15 22 3  o 39.94422 1.081226  15.98993       0.8614897 16.26234       1.181982  15.68123       1.258252  40.30909 1.466148  39.57935 1.589531  0.7297478      2.162452 
1 1 1 15 22 4  o 65.81088 1.212322  43.38774       1.591399  43.06289       2.333110  43.67037       2.176226  65.57719 1.778903  66.04457 1.647544  -0.4673843     2.424644 
1 1 1 15 22 5  o 91.71745 1.267639  83.19898       2.263795  79.84850       2.862925  88.78909       3.698001  89.29949 1.602990  94.13541 1.964193  -4.835915      2.535277 
1 1 1 15 22 6  o 120.3033 1.755866  144.9461       4.224730  144.9461       4.224730  ?              ?         120.3033 1.755866  ?        ?         ?              ?        
1 1 1 15 22 7  o 84.02527 1.275892  71.07541       2.133642  75.70895       2.942573  65.93847       3.098299  86.93645 1.692370  81.11407 1.909841  5.822380       2.551785 
1 1 1 15 22 8  o 69.19142 1.265308  47.98885       1.749867  47.39053       2.510503  48.55418       2.440358  68.76901 1.825315  69.61384 1.752782  -0.8448257     2.530617 
1 1 1 15 22 9  o 42.87338 1.578873  18.49830       1.350195  19.82903       1.895342  17.12715       1.923907  44.45013 2.131987  41.29662 2.329376  3.153511       3.157746 
1 1 1 15 22 10 o 25.87058 2.326117  6.748491       1.197461  6.494481       1.602507  7.069644       1.801906  25.33425 3.162728  26.40692 3.411807  -1.072670      4.652234 
1 1 1 15 22 11 o 15.88273 3.917311  2.412466       1.553963  1.377288       2.517373  3.049773       1.975215  14.67737 5.803245  17.08808 5.263427  -2.410708      7.834623 
1 1 1 15 22 12 o 50.37038 1.290645  25.72798       1.289067  23.50405       1.897360  27.63456       1.756777  48.30849 1.963796  52.43227 1.675282  -4.123779      2.581291 
1 1 1 15 22 13 o 20.49002 2.361516  4.472153       0.9148251 3.845189       1.411882  4.925854       1.201054  18.97226 3.855023  22.00778 2.728703  -3.035521      4.723031 
1 1 1 15 22 14 o 13.89086 3.510168  1.920376       1.200325  2.168584       1.442684  1.362092       2.163674  14.23474 4.518881  13.54699 5.372600  0.6877565      7.020336 
1 1 1 15 22 15 o 29.62340 3.094137  10.94059       1.444860  6.929313       2.717595  12.52128       1.705951  24.30115 5.686555  34.94565 2.440863  -10.64451      6.188273 
1 1 1 15 22 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 15 22 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 15 23 0  o 192.1525 3.084939  365.3988       10.89701  356.6761       12.99525  386.0600       20.00024  188.5375 3.448908  195.7675 5.115900  0.000000       0.000000 
1 1 1 15 23 1  o 60.35235 0.8393236 36.45237       1.012755  36.76285       1.417370  36.12850       1.447613  60.61548 1.169148  60.08921 1.204553  0.5262718      1.678647 
1 1 1 15 23 2  o 34.24603 1.058457  12.16654       0.6382851 12.68705       0.7521569 10.82720       1.206532  35.61056 1.056087  32.88150 1.834667  2.729057       2.116913 
1 1 1 15 23 3  o 85.36601 1.247558  72.41296       2.118346  67.88783       2.822241  78.25198       3.205885  82.33857 1.713803  88.39346 1.813418  -6.054886      2.495116 
1 1 1 15 23 4  o 35.23192 1.192797  11.69333       0.8091343 9.877564       0.9931367 15.27808       1.395429  31.40852 1.580999  39.05532 1.786478  -7.646797      2.385595 
1 1 1 15 23 5  o 129.8870 2.096850  169.5863       4.849404  169.7720       5.687810  169.0919       9.279903  130.1446 2.185189  129.6295 3.579396  0.5151062      4.193700 
1 1 1 15 23 6  o 65.45357 1.787339  45.20698       2.095886  37.84166       3.782466  48.47034       2.517744  61.35090 3.082649  69.55624 1.809862  -8.205334      3.574678 
1 1 1 15 23 7  o 144.7545 1.805917  208.2967       5.076601  202.0968       6.406352  218.7609       8.322846  141.9483 2.256580  147.5608 2.820141  -5.612564      3.611834 
1 1 1 15 23 8  o 141.9220 1.703185  200.3135       4.552125  196.7170       5.545258  207.7452       7.971279  140.0747 1.979393  143.7692 2.772248  -3.694519      3.406370 
1 1 1 15 23 9  o 9.239031 2.925189  -0.6850753     1.114188  -0.4719664     1.555337  -0.9097219     1.596885  9.460564 4.180618  9.017498 4.092598  0.4430656      5.850379 
1 1 1 15 23 10 o 62.15467 1.994578  0.000000       0.000000  ?              ?         38.81576       2.479446  ?        ?         62.15467 1.994578  ?              ?        
1 1 1 15 23 11 o 55.91339 1.237058  31.07834       1.243361  32.28992       2.366299  30.61625       1.461355  56.58744 2.090834  55.23933 1.322749  1.348114       2.474117 
1 1 1 15 23 12 o 16.91134 2.564274  2.978630       0.7983629 3.198611       1.409598  2.874737       0.9687142 17.26607 4.131192  16.55661 3.038957  0.7094555      5.128548 
1 1 1 15 23 13 o 28.34357 3.213083  9.653682       1.173903  7.121866       3.035390  10.09896       1.272952  25.06986 6.102718  31.61727 2.013065  -6.547405      6.426166 
1 1 1 15 23 14 o 31.55785 1.742769  10.22977       1.092954  9.785178       1.617848  10.60302       1.482363  30.87810 2.619734  32.23759 2.299122  -1.359497      3.485537 
1 1 1 15 23 15 o 17.16736 3.736171  3.884580       1.413449  -1.960256      4.321265  4.584831       1.495725  13.83720 6.439106  20.49753 3.791280  -6.660332      7.472342 
1 1 1 15 23 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 15 23 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 15 24 0  o 140.7762 1.868877  198.6497       5.254205  197.0463       7.285315  200.3876       7.584871  140.1898 2.600371  141.3625 2.684934  0.000000       0.000000 
1 1 1 15 24 1  o 108.2778 1.202316  117.3408       2.601965  115.7774       3.604980  119.0410       3.759341  107.5274 1.676307  109.0282 1.724022  -1.500786      2.404632 
1 1 1 15 24 2  o 109.1880 1.122108  119.6090       2.415408  120.8131       3.168509  117.9385       3.732065  109.8574 1.442101  108.5186 1.719550  1.338814       2.244217 
1 1 1 15 24 3  o 89.43155 1.591852  80.59281       2.694033  81.46264       3.321263  78.91959       4.606430  90.17874 1.841489  88.68435 2.597093  1.494392       3.183704 
1 1 1 15 24 4  o 89.88794 1.519875  81.65160       2.362060  82.32911       2.731192  79.64102       4.704948  90.68530 1.505862  89.09058 2.640542  1.594711       3.039750 
1 1 1 15 24 5  o 61.15701 1.236221  37.41417       1.505458  37.99439       2.243979  36.93926       2.030127  61.58318 1.821909  60.73085 1.671413  0.8523293      2.472443 
1 1 1 15 24 6  o 72.54256 1.168209  53.05801       1.669011  54.89556       2.199515  50.56387       2.562529  74.04403 1.485275  71.04108 1.803554  3.002953       2.336419 
1 1 1 15 24 7  o 83.85921 1.214683  70.14910       1.958284  69.35892       2.445464  71.56149       3.269494  83.22491 1.469190  84.49351 1.934761  -1.268600      2.429366 
1 1 1 15 24 8  o 14.93962 3.004715  2.376068       0.9156986 2.600971       1.105746  1.885186       1.633602  15.73791 3.590955  14.14132 4.818538  1.596588       6.009431 
1 1 1 15 24 9  o 64.92448 1.546745  41.79600       1.942749  40.13824       2.432549  44.71564       3.228234  63.21409 1.924056  66.63489 2.422330  -3.420799      3.093489 
1 1 1 15 24 10 o 76.70101 1.363542  59.16048       2.089461  58.24506       3.011857  60.00983       2.901140  76.11864 1.978397  77.28339 1.876949  -1.164749      2.727085 
1 1 1 15 24 11 o 18.53228 2.213018  3.003861       0.5633155 4.410978       1.588338  2.801407       0.6024787 20.37598 4.041232  16.68859 1.805062  3.687397       4.426037 
1 1 1 15 24 12 o 22.30515 2.093871  5.231951       0.9014817 4.276008       1.385937  5.932996       1.186863  20.41569 3.394295  24.19461 2.452743  -3.778917      4.187742 
1 1 1 15 24 13 o 50.16904 1.368875  24.84304       1.284946  27.29997       2.306525  23.73739       1.547286  51.82261 2.225405  48.51548 1.594632  3.307133       2.737750 
1 1 1 15 24 14 o 18.55094 3.207540  4.293694       1.119100  2.424618       2.319816  4.860588       1.277589  15.44832 5.696521  21.65355 2.950068  -6.205235      6.415080 
1 1 1 15 24 15 o 15.04849 5.050888  -1.852363      3.694644  -0.6251772     4.170770  -6.325499      7.962826  14.25637 6.509713  15.84060 7.724605  -1.584225      10.10178 
1 1 1 15 24 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 15 24 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 15 25 0  o 57.57442 1.367457  34.75898       1.390904  36.68465       1.651850  30.06697       2.578455  60.50737 1.366549  54.64148 2.369029  0.000000       0.000000 
1 1 1 15 25 1  f 77.18436 0.9867712 60.05134       1.452075  61.05311       1.807499  58.22811       2.438449  78.11026 1.157018  76.25846 1.598806  1.851799       1.973542 
1 1 1 15 25 2  o 47.07640 1.087463  22.05468       1.019651  20.80451       1.368413  23.61528       1.528908  45.58677 1.500889  48.56604 1.574051  -2.979267      2.174926 
1 1 1 15 25 3  o 96.43532 1.652308  92.98644       2.976520  92.51986       3.609278  93.97841       5.262671  96.10396 1.877799  96.76669 2.719257  -0.6627274     3.304616 
1 1 1 15 25 4  f 74.68337 1.364745  56.97932       1.800809  58.27110       2.114287  53.56601       3.436819  76.29357 1.385626  73.07317 2.351628  3.220398       2.729490 
1 1 1 15 25 5  o 24.42653 1.781991  6.278595       0.8007352 6.831267       0.9847724 5.200205       1.375596  26.10964 1.885841  22.74342 3.024164  3.366226       3.563981 
1 1 1 15 25 6  o 93.49839 1.314219  87.71271       2.437094  88.41927       3.251043  86.80628       3.682235  93.94235 1.730340  93.05443 1.978538  0.8879242      2.628439 
1 1 1 15 25 7  o 133.4530 1.611165  179.6750       4.152824  182.2559       5.253403  175.3754       6.780567  134.8075 1.948483  132.0985 2.566481  2.708954       3.222330 
1 1 1 15 25 8  o 76.35073 1.431683  58.61989       2.180742  56.88380       3.170054  60.17954       3.004658  75.26368 2.105965  77.43778 1.940046  -2.174103      2.863367 
1 1 1 15 25 9  o 51.71673 1.493207  26.87870       1.540601  26.76451       2.103487  27.01083       2.262690  51.60762 2.037962  51.82585 2.182974  -0.2182312     2.986414 
1 1 1 15 25 10 o 30.55967 2.051826  9.601038       1.238551  10.63381       1.691100  8.406089       1.819040  32.39964 2.609751  28.71971 3.166884  3.679922       4.103652 
1 1 1 15 25 11 o 20.49301 2.929388  4.494688       1.134694  4.698362       1.424085  4.140546       1.877829  21.44872 3.319743  19.53730 4.827480  1.911421       5.858776 
1 1 1 15 25 12 f 34.94732 1.549594  12.48309       1.067990  11.38622       1.606654  13.35145       1.429543  33.51896 2.396635  36.37567 1.964972  -2.856709      3.099189 
1 1 1 15 25 13 o 26.89275 1.897172  7.472563       0.9913184 7.165502       1.583640  7.670407       1.271176  26.34986 3.005026  27.43564 2.316651  -1.085781      3.794345 
1 1 1 15 25 14 o 22.60314 3.697403  7.332134       1.326453  2.747888       3.670723  8.020659       1.422582  17.26696 6.942754  27.93932 2.545842  -10.67235      7.394805 
1 1 1 15 25 15 o 19.64849 5.505973  5.193554       3.087210  5.573770       3.504762  3.877007       6.521713  20.29416 7.047873  19.00281 8.461114  1.291355       11.01195 
1 1 1 15 25 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 15 26 0  o 120.8708 1.978589  147.1711       4.612116  144.4830       7.546196  148.7740       5.827143  119.9272 3.150974  121.8144 2.393873  0.000000       0.000000 
1 1 1 15 26 1  o 117.9965 1.255330  139.4862       2.951286  139.7818       4.005726  139.1353       4.364860  118.1417 1.695306  117.8513 1.851851  0.2903976      2.510660 
1 1 1 15 26 2  f 69.41539 0.9683174 48.49727       1.290348  49.18982       1.618661  47.28993       2.137204  70.10941 1.154382  68.72136 1.554978  1.388054       1.936635 
1 1 1 15 26 3  o 59.12280 1.047255  34.96565       1.234379  34.57236       1.675555  35.43242       1.825407  58.76245 1.425701  59.48315 1.534389  -0.7206993     2.094511 
1 1 1 15 26 4  o 20.41652 1.892733  4.091242       0.7625802 3.628248       0.9852067 4.783202       1.204426  19.01084 2.591172  21.82220 2.759634  -2.811367      3.785466 
1 1 1 15 26 5  o 82.99739 1.479896  69.37074       2.149503  69.68782       2.498610  68.46790       4.216183  83.41993 1.497610  82.57485 2.552946  0.8450775      2.959792 
1 1 1 15 26 6  o 59.89786 1.145952  36.02398       1.362426  36.61926       1.826601  35.27751       2.045439  60.46424 1.510480  59.33148 1.723738  1.132755       2.291904 
1 1 1 15 26 7  o 138.8180 1.744387  192.9238       4.739317  190.1456       6.083612  197.2128       7.558879  137.6192 2.210306  140.0168 2.699275  -2.397598      3.488773 
1 1 1 15 26 8  o 47.55565 1.444173  22.60840       1.369635  24.99726       2.019555  20.57396       1.863728  49.87116 2.024772  45.24014 2.059817  4.631016       2.888347 
1 1 1 15 26 9  o 67.22292 1.209525  45.27979       1.561884  45.01527       1.951193  45.75160       2.605899  66.98964 1.456340  67.45620 1.931549  -0.4665604     2.419051 
1 1 1 15 26 10 o 55.10457 1.399047  30.58217       1.541294  30.68596       2.152385  30.47293       2.208120  55.20618 1.949406  55.00296 2.007274  0.2032242      2.798094 
1 1 1 15 26 11 o 26.69143 2.342602  7.284049       1.195172  7.254666       1.486029  7.337867       2.011192  26.70810 2.781983  26.67475 3.769841  0.3334618E-01  4.685204 
1 1 1 15 26 12 f 35.68868 1.302767  13.17737       0.7628413 12.32327       1.616517  13.42206       0.8652429 34.81929 2.321295  36.55807 1.183382  -1.738773      2.605534 
1 1 1 15 26 13 o 30.69916 3.402854  9.535167       0.8106704 11.44048       3.988676  9.453071       0.8279511 30.76484 6.670189  30.63349 1.351382  0.1313534      6.805708 
1 1 1 15 26 14 o 19.20510 4.880253  4.286093       2.345364  4.960958       3.780074  3.863681       2.990612  20.14956 7.287001  18.26065 6.493618  1.888912       9.760506 
1 1 1 15 26 15 o 13.06772 5.748731  0.7297396      2.901787  0.7297396      2.901787  ?              ?         13.06772 5.748731  ?        ?         ?              ?        
1 1 1 15 26 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 15 27 0  o 63.02059 1.423630  39.80056       1.792324  39.80056       1.792324  39.80056       1.792324  63.02059 1.423630  63.02059 1.423630  0.000000       0.000000 
1 1 1 15 27 1  o 43.50101 1.073785  19.32752       0.8049927 19.71122       0.9321046 18.20146       1.596803  44.38290 1.050072  42.61911 1.873341  1.763790       2.147570 
1 1 1 15 27 2  o 88.04307 1.015312  77.46004       1.776155  76.34669       2.371909  78.88130       2.679924  87.32978 1.358018  88.75636 1.509708  -1.426575      2.030624 
1 1 1 15 27 3  o 77.50867 1.101726  60.47755       1.695330  63.23940       2.295869  57.16576       2.514079  79.47282 1.444436  75.54450 1.663972  3.928322       2.203452 
1 1 1 15 27 4  o 67.70515 1.104536  45.59304       1.480721  43.79041       1.944326  48.08212       2.284729  66.12890 1.470103  69.28141 1.648876  -3.152512      2.209071 
1 1 1 15 27 5  o 93.38872 1.259951  87.39405       2.303566  87.31013       2.967885  87.52122       3.653378  93.35427 1.589582  93.42316 1.955285  -0.6888580E-01 2.519902 
1 1 1 15 27 6  o 63.35074 1.382901  40.08508       1.564575  39.87846       1.835386  40.63438       2.992632  63.09630 1.454432  63.60517 2.352507  -0.5088692     2.765802 
1 1 1 15 27 7  o 75.62144 1.181451  57.36150       1.748153  57.28946       2.249895  57.47125       2.777011  75.58800 1.488262  75.65489 1.835315  -0.6689453E-01 2.362901 
1 1 1 15 27 8  o 71.58601 1.212333  51.77048       1.689235  52.97606       2.167883  49.90713       2.695170  72.68531 1.491280  70.48670 1.911829  2.198608       2.424666 
1 1 1 15 27 9  o 74.58603 1.683061  53.96089       2.072498  52.29381       2.327802  60.33479       4.551658  72.13548 1.613493  77.03658 2.954219  -4.901093      3.366121 
1 1 1 15 27 10 o 58.35881 1.403403  34.11466       1.633128  37.63720       2.415692  31.14950       2.216345  61.11892 1.976223  55.59869 1.993163  5.520229       2.806805 
1 1 1 15 27 11 f 41.20023 1.631156  17.22033       1.335058  17.51783       1.796569  16.85345       1.995116  41.62989 2.157787  40.77058 2.446759  0.8593102      3.262312 
1 1 1 15 27 12 o 24.77325 1.755816  6.176710       0.5894138 6.395005       1.624009  6.143593       0.6325448 24.83054 3.270185  24.71596 1.279628  0.1145840      3.511631 
1 1 1 15 27 13 o 41.80844 2.947232  21.37793       1.941691  13.95004       3.812406  23.97953       2.256248  35.20714 5.414251  48.40974 2.330366  -13.20260      5.894465 
1 1 1 15 27 14 o 28.38627 4.357255  10.01176       2.380775  10.07990       3.671636  9.962321       3.127332  27.99665 6.647629  28.77590 5.634865  -0.7792435     8.714510 
1 1 1 15 27 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 15 27 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 15 28 0  o 8.306234 3.327693  0.7796736      0.7072699 0.6225783      0.7971501 1.360839       1.533235  6.800489 3.852433  9.811979 5.427055  0.000000       0.000000 
1 1 1 15 28 1  o 68.13791 0.8745024 46.58417       1.179185  47.27291       1.564780  45.67904       1.793827  68.72717 1.138400  67.54865 1.327804  1.178520       1.749005 
1 1 1 15 28 2  o 79.12264 1.035857  62.76797       1.561697  62.94943       1.935738  62.42966       2.643069  79.30314 1.220468  78.94215 1.674055  0.3609924      2.071714 
1 1 1 15 28 3  o 65.77419 0.9837458 42.97490       1.284893  46.08185       1.961218  40.63849       1.700723  67.83721 1.445532  63.71117 1.334713  4.126045       1.967492 
1 1 1 15 28 4  o 22.67134 1.784858  5.166710       0.8057411 5.179749       1.090397  5.151027       1.195873  22.70819 2.400889  22.63449 2.641706  0.7369423E-01  3.569717 
1 1 1 15 28 5  o 143.7323 1.784973  207.8900       5.069324  209.2515       6.683743  206.0461       7.778326  144.3451 2.315195  143.1196 2.717422  1.225555       3.569946 
1 1 1 15 28 6  o 98.83225 1.355869  97.16772       2.622425  93.76199       3.350719  102.5517       4.212947  96.65797 1.733286  101.0065 2.085483  -4.348557      2.711737 
1 1 1 15 28 7  f 81.82059 1.221238  66.91992       1.941237  66.09451       2.460801  68.27992       3.158702  81.18829 1.515490  82.45288 1.915459  -1.264595      2.442477 
1 1 1 15 28 8  o 50.96115 1.494272  26.07648       1.522996  26.07648       1.522996  ?              ?         50.96115 1.494272  ?        ?         ?              ?        
1 1 1 15 28 9  f 80.39053 1.278267  64.86563       2.005625  64.30756       2.564924  65.74380       3.217499  79.99902 1.603097  80.78204 1.991469  -0.7830200     2.556535 
1 1 1 15 28 10 o 66.63136 1.227142  43.83588       1.569358  41.77402       1.940957  47.72887       2.667030  64.46801 1.505365  68.79471 1.938397  -4.326698      2.454283 
1 1 1 15 28 11 o 33.69244 1.664582  11.39517       1.007004  11.20816       1.183002  11.88716       1.918846  33.31824 1.775306  34.06664 2.816313  -0.7484055     3.329163 
1 1 1 15 28 12 o 27.98586 2.984707  5.700715       0.6099220 12.25521       3.655436  5.513011       0.6185936 32.57241 5.821228  23.39932 1.321820  9.173090       5.969414 
1 1 1 15 28 13 f 38.59478 2.897680  16.42548       2.155931  12.32463       3.156799  20.01015       2.951445  33.52811 4.707689  43.66145 3.379920  -10.13334      5.795360 
1 1 1 15 28 14 f 23.33598 4.254702  7.244288       2.153069  4.117564       3.166261  9.933697       2.936502  17.94895 6.647998  28.72301 5.311690  -10.77406      8.509403 
1 1 1 15 28 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 15 29 0  o 55.55381 1.374317  29.56664       1.283500  28.40667       1.451039  33.73766       2.751540  53.22804 1.365029  57.87959 2.385725  0.000000       0.000000 
1 1 1 15 29 1  o 72.59009 0.8252731 52.58574       1.194593  50.80249       1.617667  54.72458       1.771631  71.24258 1.135323  73.93759 1.198058  -2.695015      1.650546 
1 1 1 15 29 2  o 60.95396 0.9405478 37.42694       1.105823  38.06781       1.397137  36.35213       1.809326  61.66823 1.132785  60.23970 1.501772  1.428524       1.881096 
1 1 1 15 29 3  o 41.65887 1.002953  17.38090       0.8339313 17.40521       1.219316  17.35953       1.143085  41.68414 1.462566  41.63361 1.372791  0.5052567E-01  2.005905 
1 1 1 15 29 4  o 53.32775 1.068911  28.20983       1.129869  26.50225       1.484482  30.56116       1.741980  51.43346 1.443110  55.22204 1.577250  -3.788578      2.137822 
1 1 1 15 29 5  o 9.756132 2.715478  -0.4355633E-01 0.9407770 -2.133093      1.460774  1.437360       1.229768  7.209297 3.466502  12.30297 4.180747  -5.093670      5.430955 
1 1 1 15 29 6  o 73.76695 1.163136  54.35119       1.689710  53.26509       2.194965  55.93108       2.647323  72.88536 1.505765  74.64854 1.773192  -1.763176      2.326272 
1 1 1 15 29 7  o 53.67281 1.144036  28.75607       1.200408  28.11925       1.534878  29.75910       1.926294  52.93521 1.449771  54.41040 1.770152  -1.475197      2.288072 
1 1 1 15 29 8  o 38.97146 1.371942  15.80841       1.008996  17.08695       1.266746  13.58935       1.668852  41.24915 1.535481  36.69377 2.274027  4.555374       2.743884 
1 1 1 15 29 9  o 21.42464 2.572727  4.827825       1.064814  5.531464       1.488202  4.089743       1.524191  23.28055 3.196235  19.56872 4.032342  3.711832       5.145454 
1 1 1 15 29 10 o 24.49838 2.499397  7.652675       0.9579716 9.571475       1.163319  3.610208       1.688523  30.80551 1.888166  18.19124 4.628474  12.61427       4.998795 
1 1 1 15 29 11 o 28.53060 2.057178  8.299769       1.166305  7.698660       1.546242  9.093164       1.776419  27.36724 2.824988  29.69395 2.991214  -2.326708      4.114355 
1 1 1 15 29 12 o 35.64766 4.308274  13.10448       1.997228  17.47459       5.737424  12.50191       2.130477  36.63055 8.049953  34.66478 3.072971  1.965775       8.616549 
1 1 1 15 29 13 o 38.16552 3.677879  17.90574       2.439971  10.07569       3.598582  24.56864       3.319563  28.29024 6.493886  48.04080 3.454941  -19.75056      7.355758 
1 1 1 15 29 14 o 12.60886 5.664903  0.3187227      2.982374  0.3187227      2.982374  ?              ?         12.60886 5.664903  ?        ?         ?              ?        
1 1 1 15 29 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 15 30 0  o 107.5093 1.529025  115.8144       3.269998  114.6585       4.410110  117.2259       4.873483  106.9281 2.063900  108.0905 2.256543  0.000000       0.000000 
1 1 1 15 30 1  o 44.45074 0.8060642 19.80974       0.7154720 20.55621       0.9972188 19.01786       1.027103  45.31663 1.100279  43.58485 1.178280  1.731773       1.612128 
1 1 1 15 30 2  o 21.65205 1.288434  4.601666       0.5294220 4.398222       0.6463720 5.016348       0.9228238 20.94958 1.542685  22.35452 2.064066  -1.404936      2.576867 
1 1 1 15 30 3  o 47.33511 1.010680  22.45887       0.9540194 22.43694       1.403436  22.47772       1.300779  47.30948 1.483250  47.36075 1.373267  -0.5127335E-01 2.021359 
1 1 1 15 30 4  o 80.95596 2.337947  64.62852       3.409771  70.59841       6.535245  62.39548       3.996930  83.23409 3.925822  78.67783 2.540061  4.556267       4.675895 
1 1 1 15 30 5  o 57.42130 1.087375  33.11191       1.242915  33.57978       1.684978  32.55347       1.840840  57.87524 1.455699  56.96735 1.615698  0.9078865      2.174750 
1 1 1 15 30 6  o 51.52467 1.119415  26.08624       1.125775  24.22354       1.422498  29.20836       1.841640  49.13319 1.447593  53.91615 1.707874  -4.782963      2.238830 
1 1 1 15 30 7  o 22.06992 1.979077  4.904385       0.8459714 4.800873       1.065625  5.080814       1.391211  21.79368 2.444802  22.34615 3.112866  -0.5524635     3.958155 
1 1 1 15 30 8  f 10.74787 2.699689  1.003298       0.7972839 1.627732       0.9469407 -0.5172966     1.477700  12.45970 3.598618  9.036037 4.025324  3.423661       5.399378 
1 1 1 15 30 9  o 29.04786 1.696922  8.276011       0.9234189 7.806403       1.110558  9.328028       1.662207  27.81351 1.996436  30.28221 2.744527  -2.468693      3.393845 
1 1 1 15 30 10 o 45.63896 1.778453  22.12871       1.361063  22.93191       1.566094  19.64948       2.751463  47.67207 1.642570  43.60586 3.154924  4.066212       3.556906 
1 1 1 15 30 11 o 32.49114 2.489039  10.73773       1.412548  10.38105       1.629700  11.81501       2.832252  31.80272 2.562202  33.17957 4.268066  -1.376852      4.978079 
1 1 1 15 30 12 o 20.03811 3.441941  4.621528       1.247444  4.780535       1.430296  4.116180       2.549839  21.35082 3.349510  18.72540 6.014034  2.625416       6.883881 
1 1 1 15 30 13 o 20.21436 4.135502  5.409423       2.005296  2.156567       3.132676  7.667609       2.610136  15.26356 6.310251  25.16515 5.346984  -9.901584      8.271004 
1 1 1 15 30 14 f 14.65328 6.097540  2.682748       2.954923  2.682748       2.954923  ?              ?         14.65328 6.097540  ?        ?         ?              ?        
1 1 1 15 30 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 15 31 0  o 9.977070 3.781070  1.465306       1.021409  1.418855       1.405634  1.517274       1.486757  9.818125 5.268711  10.13602 5.424633  0.000000       0.000000 
1 1 1 15 31 1  o 88.20560 0.9595415 77.87811       1.691559  74.22962       2.347160  81.82089       2.439991  86.05789 1.363710  90.35329 1.350250  -4.295403      1.919083 
1 1 1 15 31 2  o 116.5567 1.212559  136.6459       2.787408  138.2051       3.661918  134.4980       4.298030  117.3852 1.559787  115.7282 1.856951  1.657021       2.425119 
1 1 1 15 31 3  o 65.39115 1.171665  41.59235       1.386630  45.97080       2.647608  39.93745       1.627720  67.64838 1.956889  63.13392 1.289101  4.514462       2.343330 
1 1 1 15 31 4  o 23.44294 1.710032  5.533323       0.8013142 5.439687       1.111313  5.634727       1.156496  23.23843 2.391110  23.64744 2.445287  -0.4090099     3.420064 
1 1 1 15 31 5  o 36.19381 1.554528  13.15579       1.125285  13.15579       1.125285  ?              ?         36.19381 1.554528  ?        ?         ?              ?        
1 1 1 15 31 6  o 51.74665 1.124505  26.40397       1.130582  24.93462       1.420813  28.94032       1.866717  49.84334 1.425279  53.64996 1.739719  -3.806618      2.249009 
1 1 1 15 31 7  o 46.18091 1.193015  21.02977       1.076321  19.63992       1.363359  23.32898       1.753541  44.21561 1.541717  48.14621 1.821058  -3.930595      2.386031 
1 1 1 15 31 8  f 30.28255 1.582216  9.496179       0.9203999 10.19723       1.177148  8.393405       1.476379  31.80910 1.850332  28.75599 2.567080  3.053112       3.164432 
1 1 1 15 31 9  o 57.55339 1.248561  33.93533       1.407115  36.52755       1.857337  30.44319       2.155767  60.23352 1.541780  54.87326 1.964315  5.360264       2.497122 
1 1 1 15 31 10 o 38.79178 1.665603  15.61669       1.268979  17.76921       1.729088  13.10390       1.868188  41.82791 2.066908  35.75565 2.612437  6.072262       3.331207 
1 1 1 15 31 11 o 18.26353 3.142359  4.569553       1.297800  6.048444       1.491296  -0.4591535E-01 2.634533  24.10615 3.093185  12.42091 5.470820  11.68525       6.284718 
1 1 1 15 31 12 o 20.32467 3.450232  4.969481       1.360506  5.422203       1.649153  4.004878       2.407239  22.47193 3.669361  18.17740 5.843988  4.294531       6.900465 
1 1 1 15 31 13 f 16.78995 3.853025  3.633482       1.781200  0.1867440      2.908765  5.701348       2.253023  12.38057 5.576678  21.19933 5.318258  -8.818757      7.706049 
1 1 1 15 31 14 o 9.054891 4.482600  -4.939765      3.024851  -4.939765      3.024851  ?              ?         9.054891 4.482600  ?        ?         ?              ?        
1 1 1 15 32 0  o 80.31927 1.766265  66.79855       2.413967  68.61841       2.788934  61.36277       4.820036  82.71360 1.687463  77.92494 3.103424  0.000000       0.000000 
1 1 1 15 32 1  o 83.61615 1.075904  70.06618       1.797560  71.20730       2.607835  69.03322       2.481160  84.26023 1.547489  82.97207 1.495178  1.288162       2.151808 
1 1 1 15 32 2  o 56.77796 0.8621300 32.21469       0.9665497 31.76970       1.265615  32.83744       1.497200  56.31721 1.123648  57.23871 1.307856  -0.9214973     1.724260 
1 1 1 15 32 3  o 65.76423 1.051712  43.41850       1.382790  42.58127       1.969410  44.23257       1.941998  65.13486 1.511794  66.39360 1.462489  -1.258743      2.103425 
1 1 1 15 32 4  o 68.25994 1.048861  46.77517       1.431644  45.87662       2.001879  47.71577       2.048216  67.58967 1.480906  68.93021 1.485717  -1.340546      2.097722 
1 1 1 15 32 5  o 8.519609 2.522535  -0.1327944E-01 0.7158126 -0.4050718     0.9075555 0.6316594      1.164406  6.975294 3.129630  10.06392 3.957039  -3.088631      5.045071 
1 1 1 15 32 6  o 76.52719 1.160248  58.88763       1.731137  58.95481       2.215009  58.78219       2.774948  76.62765 1.445307  76.42673 1.815431  0.2009125      2.320495 
1 1 1 15 32 7  o 50.81059 1.505690  25.93040       1.291245  25.79937       1.472257  26.36713       2.687870  50.67212 1.452729  50.94906 2.637801  -0.2769432     3.011381 
1 1 1 15 32 8  o 100.0054 1.403255  100.5198       2.761846  98.25941       3.581038  103.8380       4.338826  98.70768 1.813961  101.3032 2.141505  -2.595535      2.806510 
1 1 1 15 32 9  f 47.79962 1.412345  23.11806       1.347093  21.01597       1.863719  25.41768       1.949317  45.51231 2.047489  50.08693 1.945934  -4.574627      2.824689 
1 1 1 15 32 10 o 48.56717 1.499454  23.93985       1.453560  22.47738       1.981814  25.64255       2.138393  46.97281 2.109533  50.16153 2.131508  -3.188721      2.998909 
1 1 1 15 32 11 o 21.02317 3.478246  5.073036       1.352403  5.119976       1.618483  4.964430       2.461869  21.62734 3.882749  20.41900 5.772092  1.208338       6.956492 
1 1 1 15 32 12 o 22.69955 3.260154  5.443767       1.240608  5.002563       1.403506  7.020340       2.653089  21.63814 3.243129  23.76097 5.656546  -2.122828      6.520307 
1 1 1 15 32 13 o 9.238329 4.549561  -3.951160      2.922157  -3.951160      2.922157  ?              ?         9.238329 4.549561  ?        ?         ?              ?        
1 1 1 15 32 14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 15 33 0  f 7.893332 3.166864  0.2600774      0.6624094 -0.1521140     0.7416169 1.886414       1.473111  4.645053 3.093283  11.14161 5.526999  0.000000       0.000000 
1 1 1 15 33 1  o 24.56820 1.089790  6.055624       0.5336130 5.973619       0.7227876 6.153865       0.7911187 24.38982 1.481740  24.74657 1.598441  -0.3567543     2.179580 
1 1 1 15 33 2  o 57.31064 1.004120  33.64602       1.078791  35.02816       1.328843  30.97421       1.847571  59.11335 1.123979  55.50793 1.664240  3.605423       2.008239 
1 1 1 15 33 3  o 61.71265 1.344554  37.23628       1.461533  36.07683       1.690844  40.66243       2.906566  59.95685 1.410051  63.46846 2.289772  -3.511616      2.689107 
1 1 1 15 33 4  o 12.60574 2.566049  1.622643       0.7202404 0.8826644      1.016699  2.368106       1.020459  10.28158 3.773147  14.92991 3.478763  -4.648331      5.132098 
1 1 1 15 33 5  o 68.63956 1.265871  47.28506       1.722201  48.30969       2.629221  46.51506       2.279223  69.26275 1.898005  68.01636 1.675497  1.246391       2.531741 
1 1 1 15 33 6  o 64.30941 1.141201  41.76649       1.461703  45.20193       2.041080  38.14967       2.094265  67.05581 1.521927  61.56301 1.700912  5.492798       2.282403 
1 1 1 15 33 7  o 59.35726 1.154054  35.53898       1.330229  35.76739       1.693183  35.17066       2.150086  59.65506 1.419144  59.05946 1.820273  0.5955963      2.308108 
1 1 1 15 33 8  o 19.51752 2.261185  3.761970       0.8382292 3.110607       1.037324  4.987601       1.422928  17.09745 3.151818  21.93758 3.243129  -4.840134      4.522371 
1 1 1 15 33 9  o 39.61435 1.517268  15.35877       1.177973  12.27638       1.508268  20.17947       1.886209  34.70853 2.172763  44.52017 2.118376  -9.811638      3.034537 
1 1 1 15 33 10 o 52.38494 1.931052  27.87624       2.023161  27.87624       2.023161  ?              ?         52.38494 1.931052  ?        ?         ?              ?        
1 1 1 15 33 11 o 19.38122 3.271988  4.626611       1.236621  5.238363       1.489413  3.269066       2.218732  22.16456 3.359896  16.59789 5.615579  5.566677       6.543976 
1 1 1 15 33 12 o 17.28736 6.076726  0.000000       0.000000  ?              ?         3.992340       2.612130  ?        ?         17.28736 6.076726  ?              ?        
1 1 1 15 33 13 o 9.813031 4.736340  -2.598518      2.791189  -2.598518      2.791189  ?              ?         9.813031 4.736340  ?        ?         ?              ?        
1 1 1 15 34 0  o 5.993552 2.762365  -0.8722292E-02 0.7714314 0.4238298      0.8735934 -1.540415      1.643902  6.339274 3.833967  5.647830 3.977855  0.000000       0.000000 
1 1 1 15 34 1  o 64.90176 1.774831  42.05468       1.913650  43.64287       4.092488  41.61024       2.164910  65.46756 3.125585  64.33597 1.682504  1.131592       3.549662 
1 1 1 15 34 2  o 78.26657 1.018307  61.49872       1.593908  62.36203       2.260312  60.64481       2.247992  78.81423 1.433949  77.71891 1.446232  1.095322       2.036614 
1 1 1 15 34 3  o 30.94336 1.448365  9.062107       0.8336800 11.27413       1.549002  8.160077       0.9891623 33.40379 2.318602  28.48293 1.736412  4.920855       2.896730 
1 1 1 15 34 4  o 34.28565 1.133461  11.58010       0.7676539 13.36672       1.206939  10.36631       0.9948071 36.45553 1.655357  32.11577 1.548783  4.339760       2.266922 
1 1 1 15 34 5  o 26.44305 1.501885  7.132265       0.7751430 7.403377       1.004212  6.732612       1.219249  27.10304 1.852582  25.78306 2.364439  1.319984       3.003770 
1 1 1 15 34 6  o 23.39647 1.819079  5.820696       0.8062193 6.623718       1.037663  4.597615       1.280620  25.60049 2.026647  21.19245 3.021407  4.408041       3.638158 
1 1 1 15 34 7  o 34.79874 1.320210  11.71890       0.8741577 10.63624       1.061993  13.99375       1.539405  32.46366 1.635665  37.13381 2.072781  -4.670155      2.640420 
1 1 1 15 34 8  o 32.53633 1.592534  10.73257       1.032546  9.583298       1.405121  12.08171       1.522402  30.64250 2.292765  34.43016 2.210855  -3.787661      3.185067 
1 1 1 15 34 9  o 27.76885 2.236775  8.113307       1.111427  8.215400       1.314686  7.857571       2.080764  28.34005 2.319485  27.19765 3.825264  1.142401       4.473550 
1 1 1 15 34 10 o 9.097025 2.820323  -0.3773955     1.066828  0.7138366      1.240351  -3.479581      2.091316  10.18192 4.058418  8.012134 3.917412  2.169784       5.640645 
1 1 1 15 34 11 o 23.61287 2.854028  6.475799       1.109167  6.670387       1.283104  5.900483       2.206264  25.24756 2.541046  21.97818 5.111260  3.269384       5.708055 
1 1 1 15 34 12 o 13.84502 4.049950  2.297662       1.808810  2.123497       2.922910  2.405756       2.302697  13.80804 5.917631  13.88200 5.530823  -0.7395840E-01 8.099899 
1 1 1 15 34 13 o 12.58381 5.662725  0.8983461      2.991974  0.8983461      2.991974  ?              ?         12.58381 5.662725  ?        ?         ?              ?        
1 1 1 15 35 0  o 5.323281 2.623070  -0.6238880     0.7701160 -0.5607806     0.8791986 -0.8319214     1.596297  4.464576 3.088402  6.181987 4.240726  0.000000       0.000000 
1 1 1 15 35 1  o 94.46316 1.059640  89.76313       1.975290  90.34433       2.595496  88.96318       3.045004  94.86383 1.368011  94.06248 1.618607  0.8013458      2.119279 
1 1 1 15 35 2  o 55.95416 0.9213408 31.43678       1.030592  31.84601       1.441877  31.00936       1.473596  56.33026 1.279842  55.57807 1.325699  0.7521935      1.842682 
1 1 1 15 35 3  o 93.43625 1.101105  87.40286       2.042421  90.84265       3.107159  84.78586       2.710201  95.02151 1.634977  91.85100 1.475324  3.170509       2.202210 
1 1 1 15 35 4  o 55.13478 0.9820905 30.18830       1.072825  33.01041       1.658808  28.15910       1.406603  57.31395 1.447124  52.95561 1.328096  4.358345       1.964181 
1 1 1 15 35 5  o 23.49844 1.512964  5.575725       0.7072223 5.416985       0.9465168 5.776356       1.064105  23.13436 2.045695  23.86253 2.229656  -0.7281742     3.025927 
1 1 1 15 35 6  o 32.48542 1.349860  11.13305       0.8399004 13.21958       1.116459  8.412568       1.274831  36.21002 1.541644  28.76082 2.216264  7.449202       2.699721 
1 1 1 15 35 7  o 11.79438 2.960806  1.257964       0.9166650 1.951725       1.283044  0.5346353      1.310100  13.48673 4.259504  10.10203 4.113650  3.384707       5.921612 
1 1 1 15 35 8  o 12.77288 3.027719  1.676435       1.009387  2.535995       1.259999  0.1365771      1.686446  15.12863 4.073284  10.41713 4.480701  4.711505       6.055437 
1 1 1 15 35 9  o 10.39977 3.077985  0.4896033      0.9912078 0.5593941      1.164589  0.3061537      1.888131  9.678847 3.902758  11.12070 4.760719  -1.441850      6.155970 
1 1 1 15 35 10 f 32.75853 2.024373  11.43500       1.247463  11.74684       1.540498  10.84101       2.126107  33.71302 2.284723  31.80404 3.342512  1.908979       4.048746 
1 1 1 15 35 11 o 27.57242 3.632036  10.80764       1.943567  4.029325       2.983535  15.80463       2.561679  17.16162 6.433938  37.98321 3.372121  -20.82159      7.264072 
1 1 1 15 35 12 o 14.27331 4.081419  2.423141       1.750028  2.745397       2.929262  2.244282       2.182294  14.80664 6.110371  13.73998 5.412512  1.066658       8.162837 
1 1 1 15 36 0  o 54.94692 1.221857  29.59906       1.243372  28.35588       1.487195  32.48579       2.266236  53.13441 1.401624  56.75944 2.001797  0.000000       0.000000 
1 1 1 15 36 1  o 26.48878 1.232006  6.957379       0.6013530 6.791295       0.7178439 7.348208       1.101181  26.00188 1.380369  26.97568 2.041063  -0.9737930     2.464012 
1 1 1 15 36 2  o 46.24084 1.229258  21.46955       1.099875  21.25806       1.386739  21.82821       1.805908  45.97733 1.508069  46.50434 1.941656  -0.5270157     2.458515 
1 1 1 15 36 3  o 34.76940 1.380336  12.07911       0.8976087 12.61642       1.594554  11.82987       1.086022  35.26565 2.260774  34.27315 1.584364  0.9925041      2.760672 
1 1 1 15 36 4  o 23.90160 1.490621  5.764513       0.7073060 6.825234       1.040918  4.854649       0.9640608 25.94910 2.005692  21.85409 2.205676  4.095013       2.981243 
1 1 1 15 36 5  o 30.88446 1.229326  9.537215       0.7508547 11.77234       1.121071  7.718894       1.011153  34.14886 1.641447  27.62006 1.830469  6.528801       2.458652 
1 1 1 15 36 6  o 30.60978 2.036820  10.06115       1.143333  10.76761       1.398145  8.635133       1.986424  32.51433 2.150044  28.70524 3.460037  3.809090       4.073641 
1 1 1 15 36 7  o 25.06143 2.234104  6.578017       1.086241  6.679712       1.386459  6.416378       1.747949  25.44484 2.724442  24.67802 3.541511  0.7668228      4.468208 
1 1 1 15 36 8  f 19.27597 2.779977  4.277864       0.9629777 4.633929       1.154140  3.462003       1.747033  21.16619 2.726376  17.38575 4.845613  3.780447       5.559954 
1 1 1 15 36 9  o 24.17762 2.828995  7.138269       1.152836  8.099269       1.387810  4.998859       2.070691  27.93238 2.484231  20.42286 5.083449  7.509520       5.657990 
1 1 1 15 36 10 o 13.04103 3.252666  1.931416       1.156128  2.750972       1.409559  0.2466923      2.020962  15.17462 4.393046  10.90744 4.797966  4.267175       6.505331 
1 1 1 15 36 11 o 26.54146 3.562585  10.07343       1.909182  3.514716       2.871718  15.26846       2.555794  16.03611 6.234549  37.04681 3.449412  -21.01070      7.125170 
1 1 1 15 37 0  o 9.559725 3.156098  1.379175       0.6470231 1.476699       0.7270761 1.008020       1.418411  10.46397 3.794217  8.655482 5.044575  0.000000       0.000000 
1 1 1 15 37 1  o 96.95689 1.198755  94.69504       2.192003  94.23121       2.683291  95.62550       3.800497  96.75643 1.386621  97.15734 1.955847  -0.4009094     2.397510 
1 1 1 15 37 2  o 56.95626 1.010058  32.73642       1.064416  32.84856       1.283195  32.48905       1.905845  57.18938 1.121882  56.72314 1.679954  0.4662476      2.020115 
1 1 1 15 37 3  o 41.74455 1.041217  17.56653       0.8632057 17.49441       1.298328  17.62366       1.155612  41.64870 1.558666  41.84040 1.380976  -0.1917038     2.082434 
1 1 1 15 37 4  f 9.589787 2.657881  0.5958091      0.7082310 0.8509518      1.226139  0.4680651      0.8675980 10.56702 4.080921  8.612556 3.406377  1.954462       5.315761 
1 1 1 15 37 5  o 27.66841 1.608039  7.797318       0.8665632 7.923509       1.397611  7.718506       1.104498  27.78453 2.515088  27.55228 2.004367  0.2322464      3.216078 
1 1 1 15 37 6  o 14.84242 2.991482  2.380539       0.9064662 2.195604       1.139427  2.699368       1.496081  14.13233 3.904312  15.55250 4.533455  -1.420169      5.982965 
1 1 1 15 37 7  f 43.25901 2.854970  23.46517       1.984045  13.24083       3.587557  27.97008       2.381356  34.26097 5.235633  52.25705 2.278502  -17.99608      5.709941 
1 1 1 15 37 8  o 15.18064 2.778469  2.856237       0.9611093 3.858423       1.171109  0.7887439      1.682074  19.10488 3.064946  11.25640 4.635263  7.848484       5.556938 
1 1 1 15 37 9  o 35.78617 2.175825  13.29531       1.557289  13.29531       1.557289  ?              ?         35.78617 2.175825  ?        ?         ?              ?        
1 1 1 15 37 10 o 28.65426 3.734689  11.36488       1.877246  8.701621       3.279672  12.66262       2.289372  23.76466 6.644276  33.54387 3.412505  -9.779205      7.469377 
1 1 1 15 37 11 o 26.71824 3.627954  10.16127       1.838109  5.547448       2.847287  13.45804       2.406831  18.95444 6.361466  34.48205 3.489976  -15.52761      7.255907 
1 1 1 15 38 0  o 36.50260 1.487336  14.04711       0.9289265 14.56694       1.083295  12.60306       1.805555  38.01291 1.429306  34.99230 2.608784  0.000000       0.000000 
1 1 1 15 38 1  o 57.92301 0.8833823 33.84674       1.011759  34.40826       1.340362  33.10306       1.542531  58.51061 1.145401  57.33540 1.345182  1.175209       1.766765 
1 1 1 15 38 2  o 64.52353 0.9003322 41.61306       1.137337  40.53417       1.457203  43.29469       1.819264  63.49982 1.147407  65.54724 1.387750  -2.047424      1.800664 
1 1 1 15 38 3  o 48.56636 1.177228  23.80487       1.072266  24.01818       1.878776  23.70182       1.305825  48.63124 1.931656  48.50149 1.346170  0.1297493      2.354457 
1 1 1 15 38 4  o 16.02516 2.493891  2.650386       0.7468174 3.356183       1.293188  2.297212       0.9147801 17.48107 3.804822  14.56925 3.225104  2.911814       4.987782 
1 1 1 15 38 5  o 28.36174 1.916842  8.279687       1.081237  8.146997       1.449811  8.445973       1.623004  28.14815 2.575321  28.57532 2.839870  -0.4271736     3.833685 
1 1 1 15 38 6  o 43.03259 2.246673  0.000000       0.000000  ?              ?         18.98179       1.933603  ?        ?         43.03259 2.246673  ?              ?        
1 1 1 15 38 7  o 20.13785 2.722864  4.510469       1.045367  4.370262       1.371312  4.704982       1.615188  19.89407 3.576682  20.38163 4.106495  -0.4875641     5.445728 
1 1 1 15 38 8  o 18.29887 2.930919  3.941019       0.9949140 4.063837       1.187673  3.652053       1.821753  19.45007 3.053133  17.14767 5.003951  2.302399       5.861838 
1 1 1 15 38 9  o 14.09767 3.692112  2.377308       1.695409  -1.674729      3.043903  4.199769       2.041376  10.66769 5.098863  17.52766 5.341195  -6.859973      7.384224 
1 1 1 15 38 10 o 42.03719 3.377915  22.88568       2.277200  10.18831       3.223620  35.53317       3.217282  26.78627 6.144629  57.28810 2.807985  -30.50183      6.755830 
1 1 1 15 39 0  o 34.84463 2.763000  10.85623       0.9761649 10.55512       1.009110  15.24311       3.851757  32.29065 1.570463  37.39862 5.298142  0.000000       0.000000 
1 1 1 15 39 1  o 8.082485 2.417885  0.2091426      0.6209611 0.4225534      0.7077157 -0.5047513     1.294397  7.910952 3.091034  8.254019 3.718894  -0.3430672     4.835770 
1 1 1 15 39 2  o 29.90645 1.481138  9.014008       0.8317838 9.393223       1.464277  8.833344       1.010681  30.27488 2.418303  29.53802 1.710814  0.7368679      2.962275 
1 1 1 15 39 3  o 58.31527 1.157960  34.33927       1.289882  34.58820       2.176157  34.20444       1.601545  58.38047 1.863771  58.25007 1.374715  0.1304016      2.315920 
1 1 1 15 39 4  o 49.97350 1.461091  25.37708       1.451390  24.68668       1.937040  26.26086       2.191603  49.24683 1.966665  50.70016 2.161338  -1.453331      2.922182 
1 1 1 15 39 5  o 38.09118 2.158161  14.88447       1.644138  14.88447       1.644138  ?              ?         38.09118 2.158161  ?        ?         ?              ?        
1 1 1 15 39 6  o 16.19653 2.968358  2.929934       0.9625453 2.421862       1.248007  3.675899       1.512215  14.55392 4.108264  17.83914 4.285645  -3.285222      5.936716 
1 1 1 15 39 7  o 35.98008 3.148679  17.45801       1.742735  8.956028       2.985440  21.85263       2.146391  26.22165 5.843906  45.73851 2.346372  -19.51686      6.297357 
1 1 1 15 39 8  o 18.14100 3.186437  4.801535       1.548276  -0.3963623     2.734863  7.253211       1.878249  11.14811 5.162576  25.13388 3.736487  -13.98578      6.372875 
1 1 1 15 39 9  o 47.70807 2.701157  23.79934       2.188281  10.62048       2.745816  46.73988       3.622718  29.52052 4.650691  65.89561 2.748831  -36.37510      5.402314 
1 1 1 15 40 0  o 14.84567 4.492465  2.497715       0.8081052 2.413313       0.8295023 4.070693       3.580992  14.39394 3.314682  15.29739 8.351158  0.000000       0.000000 
1 1 1 15 40 1  o 21.89281 1.823700  4.669037       0.7196724 5.603088       1.403121  4.335591       0.8383456 23.16688 3.028292  20.61874 2.032970  2.548138       3.647399 
1 1 1 15 40 2  o 43.03059 1.386316  18.87268       1.192681  18.20221       1.670650  19.56957       1.703233  42.24433 1.977366  43.81684 1.943583  -1.572514      2.772632 
1 1 1 15 40 3  o 37.76983 1.451918  14.60442       1.096279  14.03662       1.542856  15.18343       1.557999  37.01513 2.084088  38.52452 2.022088  -1.509396      2.903836 
1 1 1 15 40 4  o 29.05918 1.749575  8.705055       1.013352  8.023579       1.367113  9.536051       1.509658  27.81240 2.457741  30.30596 2.490695  -2.493567      3.499151 
1 1 1 15 40 5  o 33.59534 1.723134  11.75441       1.148635  11.74215       1.532517  11.77014       1.735113  33.66085 2.276409  33.52983 2.587416  0.1310196      3.446268 
1 1 1 15 40 6  o 16.90126 3.730056  3.723397       1.352457  2.830892       2.795426  3.996152       1.545360  15.42466 6.110090  18.37785 4.280193  -2.953187      7.460111 
1 1 1 15 40 7  o 10.48660 3.307162  0.3697301      1.310268  -0.9609841     2.765563  0.7548872      1.487854  10.68766 5.020443  10.28554 4.306324  0.4021111      6.614324 
1 1 1 15 40 8  o 12.82931 5.656677  1.138153       2.826109  1.138153       2.826109  ?              ?         12.82931 5.656677  ?        ?         ?              ?        
1 1 1 15 41 0  o 26.26342 6.643999  8.799432       3.013617  8.799432       3.013617  8.799432       3.013617  26.26342 6.643999  26.26342 6.643999  0.000000       0.000000 
1 1 1 15 41 1  o 10.23108 3.352246  -0.2516257     1.013440  -0.1926092     3.125300  -0.2585605     1.071329  12.74893 5.759487  7.713229 3.431986  5.035701       6.704492 
1 1 1 15 41 2  o 16.14888 3.707940  2.933791       1.082263  2.817934       3.171287  2.949063       1.151385  16.09194 6.460277  16.20582 3.641442  -0.1138840     7.415880 
1 1 1 15 41 3  o 30.31808 3.193285  13.50776       1.363599  5.805467       2.690592  16.16983       1.581787  20.99120 6.066999  39.64497 1.994940  -18.65377      6.386569 
1 1 1 15 41 4  o 15.72153 5.977843  3.078468       2.601243  3.078468       2.601243  ?              ?         15.72153 5.977843  ?        ?         ?              ?        
1 1 1 15 41 5  o 15.18085 3.039221  2.995979       1.186205  0.3929401E-01  2.038860  4.508888       1.458449  10.59428 4.723621  19.76742 3.825552  -9.173142      6.078441 
1 1 1 15 41 6  o 8.846359 2.919947  -1.253826      1.351657  -7.566254      3.058860  0.2778073      1.506742  8.069522 4.069743  9.623196 4.188263  -1.553674      5.839893 
1 1 1 15 41 7  o 10.63514 3.295294  0.3915450      1.373745  -1.957753      2.671094  1.236418       1.601829  9.881726 4.735907  11.38855 4.583343  -1.506827      6.590588 
1 1 1 15 42 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 15 42 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 15 42 2  o 18.17763 2.870000  4.912580       1.101096  0.7835727      2.192248  6.305653       1.273368  11.90939 5.115112  24.44588 2.604463  -12.53650      5.739999 
1 1 1 15 42 3  o 26.79070 3.134995  11.32622       1.313373  3.770487       2.480050  14.27112       1.548309  16.56142 5.910984  37.01998 2.091181  -20.45856      6.269989 
1 1 1 15 42 4  o 30.72085 2.627663  10.66832       1.346825  11.03363       2.786338  10.55695       1.538495  29.93704 4.653664  31.50467 2.441694  -1.567631      5.255326 
1 1 1 15 42 5  o 13.89255 3.413582  2.447759       1.226387  0.8179215      2.354554  3.054535       1.436650  11.99118 5.227250  15.79391 4.391587  -3.802734      6.827165 
1 1 1 15 42 6  f 19.35112 3.437317  5.435391       1.387271  3.096848       2.651657  6.316689       1.627818  15.03612 5.952561  23.66612 3.439131  -8.630006      6.874635 
1 1 1 15 43 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 15 43 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 15 43 2  o 13.50423 5.481772  1.947731       2.319049  1.947731       2.319049  ?              ?         13.50423 5.481772  ?        ?         ?              ?        
1 1 1 15 43 3  o 23.22394 5.557661  7.201920       2.550769  7.201920       2.550769  ?              ?         23.22394 5.557661  ?        ?         ?              ?        
1 1 1 15 43 4  o 25.11352 3.267954  8.549907       1.250653  6.374740       2.689868  9.149817       1.412629  20.87519 6.076798  29.35185 2.406370  -8.476656      6.535908 
1 1 1 15 44 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 15 44 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 15 44 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 16 0  0  o 470.8519 8.509583  2222.123       80.07662  2222.123       80.07662  2222.123       80.07662  470.8519 8.509583  470.8519 8.509583  0.000000       0.000000 
1 1 1 16 0  1  o 723.5793 10.70279  5261.702       154.8105  5261.702       154.8105  5261.702       154.8105  723.5793 10.70279  723.5793 10.70279  0.000000       0.000000 
1 1 1 16 0  2  o 322.3837 4.789386  1041.408       26.64185  1044.757       53.50058  1040.304       30.72196  322.4774 8.307462  322.2899 4.768536  0.000000       0.000000 
1 1 1 16 0  3  o 128.5044 2.390691  164.2978       6.101117  154.3504       8.127754  177.1383       9.234357  124.0825 3.280216  132.9263 3.478764  0.000000       0.000000 
1 1 1 16 0  4  o 30.35295 1.496448  9.321594       0.8909405 9.541449       1.363194  9.157658       1.177142  30.64026 2.248702  30.06563 1.975035  0.000000       0.000000 
1 1 1 16 0  5  o 155.3281 2.072966  241.4886       6.431355  236.8026       8.923538  246.5535       9.277399  153.7619 2.904052  156.8943 2.958924  0.000000       0.000000 
1 1 1 16 0  6  f 137.4279 2.363602  191.4633       6.167982  182.5047       10.36381  196.3768       7.675274  134.8461 3.849756  140.0098 2.743327  0.000000       0.000000 
1 1 1 16 0  7  f 76.09936 1.452071  57.75984       2.172324  59.74151       3.408704  56.40462       2.818908  77.17931 2.212315  75.01940 1.881410  0.000000       0.000000 
1 1 1 16 0  8  o 225.8685 3.655575  508.4808       15.31169  501.5505       18.43362  523.9036       27.49891  223.6025 4.125097  228.1345 6.036263  0.000000       0.000000 
1 1 1 16 0  9  o 157.4200 2.133391  247.3754       6.686853  236.7381       9.008502  260.4284       9.979081  153.6741 2.933426  161.1659 3.098459  0.000000       0.000000 
1 1 1 16 0  10 o 13.14392 3.644251  1.743230       0.9234287 0.9057472      1.070574  4.177173       1.825089  8.087211 4.509658  18.20062 5.725840  0.000000       0.000000 
1 1 1 16 0  11 o 42.43993 1.707781  16.79016       1.277637  15.32353       1.469086  21.34286       2.588341  38.99030 1.893434  45.88956 2.842705  0.000000       0.000000 
1 1 1 16 0  12 o 60.21803 2.774029  36.80978       2.845338  37.03262       5.731891  36.73691       3.277695  60.07560 4.831573  60.36047 2.727057  0.000000       0.000000 
1 1 1 16 0  13 o 199.1310 3.399669  392.8484       12.27847  382.7187       14.49767  418.5491       23.09245  195.0564 3.719294  203.2055 5.691912  0.000000       0.000000 
1 1 1 16 0  14 o 52.69159 2.128798  28.48489       1.952329  28.81926       2.279315  27.56384       3.783013  53.48097 2.138375  51.90220 3.681641  0.000000       0.000000 
1 1 1 16 0  15 o 22.09396 7.580988  7.493773       3.691884  9.427838       6.507780  6.575937       4.483113  23.85348 11.65214  20.33444 9.701194  0.000000       0.000000 
1 1 1 16 0  16 o 51.70435 2.470171  27.12611       2.142003  26.83759       2.446757  28.07275       4.431887  51.47821 2.387501  51.93048 4.325138  0.000000       0.000000 
1 1 1 16 0  17 o 72.31422 2.287067  53.91342       3.048108  54.55033       3.689973  52.54519       5.408332  73.32684 2.522652  71.30162 3.815617  0.000000       0.000000 
1 1 1 16 0  18 o 21.21397 5.954737  5.730940       1.956362  5.178394       2.132064  8.674917       4.921340  19.89111 6.140126  22.53683 10.20463  0.000000       0.000000 
1 1 1 16 0  19 o 13.01445 7.582617  3.087131       3.203073  3.087131       3.203073  3.087131       3.203073  13.01445 7.582617  13.01445 7.582617  0.000000       0.000000 
1 1 1 16 0  20 o 10.08501 4.322057  0.6374835      1.998665  3.414276       2.516924  -4.102341      3.288362  13.31499 7.076824  6.855031 4.963797  0.000000       0.000000 
1 1 1 16 1  0  o 101.6622 1.956268  103.4814       3.974285  103.4814       3.974285  103.4814       3.974285  101.6622 1.956268  101.6622 1.956268  0.000000       0.000000 
1 1 1 16 1  1  o 67.45332 0.9675335 45.50825       1.290280  45.52112       1.700882  45.49079       1.980283  67.46528 1.260561  67.44135 1.468152  0.2392578E-01  1.935067 
1 1 1 16 1  2  o 319.0886 3.123712  1020.053       19.74353  1022.187       26.18662  1017.242       30.05440  319.5090 4.097948  318.6682 4.715627  0.8408203      6.247425 
1 1 1 16 1  3  o 151.3576 1.625489  229.1070       4.919398  225.8818       6.865490  232.5103       7.052434  150.2636 2.284482  152.4516 2.313007  -2.188034      3.250978 
1 1 1 16 1  4  o 196.2593 1.807922  385.4227       7.096385  386.6700       10.05785  384.1862       10.01391  196.5754 2.558267  195.9432 2.555308  0.6322479      3.615844 
1 1 1 16 1  5  f 47.47721 1.747194  24.83156       1.382934  18.37811       2.684337  27.16330       1.613545  42.84371 3.132708  52.11071 1.548189  -9.266994      3.494388 
1 1 1 16 1  6  o 77.75620 1.057948  60.26722       1.627794  61.93158       2.505649  59.05184       2.141175  78.67978 1.592308  76.83260 1.393403  1.847176       2.115896 
1 1 1 16 1  7  o 58.30282 1.583921  35.87681       1.381454  36.89227       1.526223  31.27303       3.249708  60.72961 1.256572  55.87602 2.907963  4.853592       3.167842 
1 1 1 16 1  8  f 86.92441 1.092115  75.60535       1.898580  76.11675       2.682309  75.09187       2.687694  87.21922 1.537682  86.62959 1.551256  0.5896301      2.184230 
1 1 1 16 1  9  o 94.70149 1.062854  89.73429       2.012904  91.30478       2.865871  88.20517       2.827862  95.51929 1.500153  93.88368 1.506045  1.635612       2.125707 
1 1 1 16 1  10 o 60.91100 0.9872542 37.13927       1.202316  36.70931       1.715849  37.55402       1.685228  60.56388 1.416561  61.25813 1.375513  -0.6942482     1.974508 
1 1 1 16 1  11 o 23.50517 1.719975  5.624418       0.7959614 6.508455       1.099773  4.651958       1.153464  25.48138 2.157994  21.52897 2.678865  3.952414       3.439950 
1 1 1 16 1  12 o 9.846201 2.720737  0.5108740      0.7985635 0.2672028E-01  1.137452  0.9814575      1.121398  8.781260 3.724899  10.91114 3.966708  -2.129881      5.441474 
1 1 1 16 1  13 o 47.34180 1.259105  22.39712       1.189578  20.43572       1.638273  24.58460       1.730117  45.15374 1.814105  49.52985 1.746539  -4.376110      2.518209 
1 1 1 16 1  14 o 82.52989 1.272902  68.18147       2.088139  70.15954       3.151170  66.63287       2.788183  83.57803 1.885167  81.48177 1.710924  2.096260       2.545804 
1 1 1 16 1  15 o 30.94312 1.931072  9.720867       1.183934  11.50585       1.707278  8.067302       1.643229  33.71289 2.532084  28.17334 2.916284  5.539551       3.862145 
1 1 1 16 1  16 o 38.35559 2.714288  16.84056       1.640522  18.18177       1.872591  12.41314       3.402282  42.40959 2.207745  34.30159 4.959364  8.107994       5.428576 
1 1 1 16 1  17 o 17.98228 3.432130  3.570622       1.274087  4.413378       1.880494  2.855476       1.732280  19.86399 4.783505  16.10057 4.923021  3.763422       6.864259 
1 1 1 16 1  18 o 11.78544 3.468328  0.6641967      1.350208  0.6499887      1.974089  0.6766858      1.850830  11.90005 4.969866  11.67083 4.839178  0.2292166      6.936657 
1 1 1 16 1  19 o 11.75071 4.951838  0.8787673      1.988634  0.8787673      1.988634  ?              ?         11.75071 4.951838  ?        ?         ?              ?        
1 1 1 16 1  20 o 25.18076 3.401220  7.734453       1.613098  9.386780       2.646305  6.757482       2.034851  26.97810 5.090610  23.38342 4.512080  3.594687       6.802439 
1 1 1 16 2  0  o 186.5803 2.803237  348.4604       10.45529  348.4604       10.45529  348.4604       10.45529  186.5803 2.803237  186.5803 2.803237  0.000000       0.000000 
1 1 1 16 2  1  o 373.1014 3.638981  1398.246       26.99154  1428.161       36.45967  1361.969       40.15026  377.5730 4.828162  368.6298 5.445878  8.943207       7.277962 
1 1 1 16 2  2  o 184.4600 2.203270  342.5059       8.043414  356.0875       10.75646  325.2786       12.11446  188.6437 2.850999  180.2763 3.359969  8.367340       4.406539 
1 1 1 16 2  3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 16 2  4  o 221.1741 2.190949  487.8780       9.542218  499.6691       14.94002  479.7538       12.40128  223.4051 3.343707  218.9431 2.832078  4.462067       4.381899 
1 1 1 16 2  5  o 122.0176 1.288454  148.7949       3.117609  150.0853       4.736702  147.8086       4.141024  122.4807 1.933653  121.5545 1.703361  0.9261322      2.576908 
1 1 1 16 2  6  o 223.6207 2.524558  489.6648       10.37040  530.0849       19.21369  473.0492       12.31885  229.8934 4.178825  217.3480 2.833900  12.54536       5.049116 
1 1 1 16 2  7  o 12.96307 2.194432  1.749273       0.5687093 1.299503       0.7960878 2.218035       0.8127227 11.29655 3.311526  14.62959 2.880263  -3.333043      4.388863 
1 1 1 16 2  8  o 192.1501 1.787650  369.6808       6.868217  364.6445       9.584200  374.9977       9.847400  190.8072 2.511488  193.4930 2.544641  -2.685760      3.575300 
1 1 1 16 2  9  o 85.69962 1.118056  73.52161       1.885807  73.39822       2.939819  73.60789       2.458206  85.63239 1.716534  85.76685 1.433075  -0.1344604     2.236111 
1 1 1 16 2  10 o 54.85409 0.9934971 30.12258       1.088753  29.91301       1.574128  30.31478       1.507489  54.67004 1.439663  55.03813 1.369495  -0.3680878     1.986994 
1 1 1 16 2  11 o 85.41081 1.234082  72.79772       2.023339  74.00530       3.387006  72.12766       2.523004  85.94138 1.970533  84.88026 1.486214  1.061119       2.468163 
1 1 1 16 2  12 o 48.73534 1.183741  23.74050       1.147310  23.33249       1.536902  24.25406       1.724303  48.26727 1.592074  49.20342 1.752219  -0.9361458     2.367482 
1 1 1 16 2  13 o 119.8237 1.336453  143.9426       3.202758  144.2997       4.537922  143.5881       4.520894  119.9715 1.891250  119.6758 1.888809  0.2957687      2.672906 
1 1 1 16 2  14 o 8.415019 2.655643  -1.360748      1.001554  0.4322676      1.456637  -2.968530      1.379345  10.57705 4.327394  6.252989 3.079515  4.324060       5.311285 
1 1 1 16 2  15 o 31.27223 3.182132  9.583418       1.426038  11.40370       3.627300  9.250645       1.550920  32.31978 5.824199  30.22468 2.565652  2.095097       6.364265 
1 1 1 16 2  16 o 20.95602 4.007298  4.905101       1.503823  3.870643       3.591650  5.125002       1.655965  19.61724 7.102217  22.29481 3.713790  -2.677574      8.014595 
1 1 1 16 2  17 o 41.98733 1.654699  17.89939       1.386403  17.00317       1.884882  18.95579       2.046401  40.85766 2.306645  43.11700 2.373079  -2.259338      3.309398 
1 1 1 16 2  18 o 36.92014 2.094636  14.16273       1.529076  14.01895       2.335864  14.27054       2.022672  36.65044 3.186679  37.18985 2.719388  -0.5394096     4.189271 
1 1 1 16 2  19 o 15.89114 3.660386  3.132806       1.332351  3.094055       1.975783  3.165122       1.804327  15.78053 5.299212  16.00175 5.050948  -0.2212200     7.320773 
1 1 1 16 2  20 o 10.30056 3.259935  0.1197944      1.383440  0.6060682E-01  2.017791  0.1722976      1.900437  10.34610 4.653343  10.25503 4.566740  0.9106922E-01  6.519871 
1 1 1 16 3  0  o 40.06893 2.193787  16.71266       1.618345  17.43151       1.989520  15.30676       2.782308  41.53769 2.411795  38.60018 3.665249  0.000000       0.000000 
1 1 1 16 3  1  o 236.4030 2.322506  560.5984       10.91253  571.4659       14.71647  547.3239       16.26469  238.9659 3.079200  233.8401 3.477738  5.125748       4.645012 
1 1 1 16 3  2  o 30.80921 2.031952  10.01660       1.109660  4.692770       1.526775  15.97776       1.615579  21.65249 3.525633  39.96593 2.021196  -18.31343      4.063905 
1 1 1 16 3  3  o 174.8251 1.678173  306.2010       5.685607  307.5121       7.207767  304.0416       9.250475  175.3309 2.055475  174.3193 2.653314  1.011597       3.356345 
1 1 1 16 3  4  o 166.9716 1.552403  278.9391       5.184137  278.9226       7.338681  278.9555       7.324294  166.9667 2.197649  166.9767 2.193209  -0.9994507E-02 3.104807 
1 1 1 16 3  5  o 15.34874 1.651822  2.368242       0.5044095 2.494166       0.6910434 2.224643       0.7379501 15.78809 2.188497  14.90939 2.474783  0.8786964      3.303645 
1 1 1 16 3  6  o 34.24762 1.123039  11.86593       0.7538779 12.48084       0.9883299 11.01035       1.165805  35.32225 1.399019  33.17298 1.757161  2.149269       2.246078 
1 1 1 16 3  7  o 83.23398 1.047306  69.30029       1.743250  67.92522       2.450772  70.70850       2.480146  82.39822 1.487151  84.06974 1.475053  -1.671516      2.094612 
1 1 1 16 3  8  o 97.47710 1.057960  95.02785       2.062027  93.13782       2.877370  97.02330       2.956534  96.48132 1.491154  98.47288 1.501192  -1.991554      2.115920 
1 1 1 16 3  9  o 60.86793 0.9557617 37.05758       1.163290  37.81562       1.664381  36.33360       1.626552  61.47622 1.353679  60.25963 1.349620  1.216591       1.911523 
1 1 1 16 3  10 o 114.5123 1.197237  131.2545       2.741241  132.4276       3.929125  130.1420       3.826319  115.0095 1.708174  114.0151 1.677989  0.9944458      2.394474 
1 1 1 16 3  11 o 73.96400 1.058719  54.51966       1.560934  57.72430       2.325309  51.89114       2.105945  75.93146 1.531189  71.99654 1.462532  3.934921       2.117438 
1 1 1 16 3  12 f 45.40938 1.268273  20.76092       1.136678  19.99660       1.737574  21.33270       1.502861  44.66759 1.945005  46.15116 1.628194  -1.483562      2.536545 
1 1 1 16 3  13 o 66.85106 1.479756  44.50676       1.828836  43.98425       2.194565  45.69442       3.308622  66.25373 1.656182  67.44838 2.452707  -1.194649      2.959512 
1 1 1 16 3  14 o 22.88343 2.157716  5.294563       0.9872620 5.463377       1.411163  5.132723       1.381702  23.24189 3.035818  22.52497 3.067045  0.7169209      4.315433 
1 1 1 16 3  15 o 81.31024 1.370069  66.24004       2.220950  70.89178       3.305900  62.41350       2.998368  83.88873 1.970408  78.73176 1.904167  5.156967       2.740138 
1 1 1 16 3  16 o 40.39643 1.603997  16.51126       1.295760  16.74728       1.828590  16.27322       1.836398  40.69081 2.246932  40.10205 2.289656  0.5887604      3.207995 
1 1 1 16 3  17 o 35.87674 1.877012  13.19141       1.345898  13.14066       1.937141  13.23878       1.871338  35.79304 2.706031  35.96043 2.601941  -0.1673965     3.754024 
1 1 1 16 3  18 o 25.89075 2.888965  7.338299       1.442115  6.415382       2.100604  8.161066       1.983359  23.97052 4.546390  27.81098 3.565784  -3.840460      5.777930 
1 1 1 16 3  19 o 30.06965 3.657887  0.000000       0.000000  ?              ?         10.01359       2.199828  ?        ?         30.06965 3.657887  ?              ?        
1 1 1 16 3  20 o 16.47658 3.625406  3.541066       1.436032  5.361187       2.066512  1.841363       1.996983  20.13256 5.119189  12.82060 5.134995  7.311961       7.250812 
1 1 1 16 4  0  o 237.9347 3.759349  568.7481       16.90239  571.1745       20.79768  564.0278       29.00826  238.7856 4.358127  237.0838 6.126789  0.000000       0.000000 
1 1 1 16 4  1  o 243.7068 2.402264  593.3912       11.56163  587.8167       15.15933  601.1425       17.87560  242.3577 3.127471  245.0560 3.647248  -2.698380      4.804529 
1 1 1 16 4  2  o 69.82722 1.031002  49.45058       1.299260  50.38904       1.543604  47.16999       2.406317  70.98205 1.087320  68.67239 1.752026  2.309654       2.062004 
1 1 1 16 4  3  o 89.32384 1.026486  79.49770       1.744528  78.82619       2.152584  80.78285       2.977876  88.77868 1.212332  89.86900 1.656787  -1.090324      2.052971 
1 1 1 16 4  4  o 149.0836 1.537543  222.8167       4.545962  225.9083       6.072058  218.8739       6.857235  150.2681 2.020409  147.8993 2.318212  2.368790       3.075086 
1 1 1 16 4  5  o 118.1884 1.165587  139.5672       2.752672  143.5152       3.997358  136.0066       3.796163  119.7756 1.668686  116.6013 1.627839  3.174324       2.331175 
1 1 1 16 4  6  o 113.3884 1.137373  128.6197       2.579162  129.3714       3.670126  127.8863       3.625260  113.7155 1.613732  113.0612 1.603229  0.6542664      2.274747 
1 1 1 16 4  7  o 149.6364 1.803558  224.8115       5.382838  239.8129       7.531624  209.1482       7.696001  154.7619 2.433295  144.5110 2.662773  10.25082       3.607116 
1 1 1 16 4  8  o 269.3489 2.654826  729.0753       14.18989  719.5522       21.37273  736.5820       18.97553  267.7122 3.991736  270.9857 3.501206  -3.273499      5.309652 
1 1 1 16 4  9  o 45.08172 1.234581  20.74221       1.059825  21.75038       1.329415  18.98414       1.755549  46.62172 1.425746  43.54172 2.015939  3.080006       2.469162 
1 1 1 16 4  10 f 90.43257 1.488312  78.14074       2.238740  88.83279       4.892149  75.30857       2.517847  94.12181 2.598839  86.74332 1.451320  7.378487       2.976625 
1 1 1 16 4  11 o 143.0929 1.555129  205.2553       4.399626  205.2756       5.800499  205.2279       6.751170  143.1273 2.026342  143.0585 2.359584  0.6886292E-01  3.110257 
1 1 1 16 4  12 o 90.97478 1.152571  82.89760       2.096925  82.45278       2.979811  83.33400       2.951394  90.73194 1.642096  91.21761 1.617777  -0.4856720     2.305142 
1 1 1 16 4  13 o 32.74861 1.599770  10.75785       1.041471  10.84694       1.563997  10.68688       1.396001  32.86353 2.379533  32.63369 2.138896  0.2298431      3.199539 
1 1 1 16 4  14 f 53.98843 1.874343  32.28991       1.755612  23.17513       3.169218  36.32528       2.108730  47.81962 3.313721  60.15724 1.752682  -12.33762      3.748686 
1 1 1 16 4  15 o 10.90542 3.114327  0.5802776      1.043368  0.7948941      1.569315  0.4102540      1.396797  11.51306 4.572529  10.29778 4.229434  1.215281       6.228654 
1 1 1 16 4  16 o 13.17078 3.246716  1.450689       1.118233  0.3928161      1.542707  2.621836       1.623202  10.65239 4.417541  15.68917 4.759202  -5.036782      6.493433 
1 1 1 16 4  17 o 18.06282 5.297736  2.478674       3.135652  2.701055       4.537073  2.275328       4.338548  18.38822 7.597594  17.73742 7.385160  0.6507969      10.59547 
1 1 1 16 4  18 o 31.41761 4.190173  15.34771       1.948939  5.922798       4.527838  17.49100       2.159199  21.63165 7.960212  41.20358 2.620159  -19.57194      8.380346 
1 1 1 16 4  19 o 28.57189 2.514724  9.011410       1.427292  10.24250       2.038242  7.826897       1.999313  30.65758 3.324206  26.48620 3.774255  4.171381       5.029448 
1 1 1 16 4  20 o 11.90201 3.772448  0.7065340      1.659420  0.7039925      1.900558  0.7146863      3.403932  10.94044 4.731778  12.86357 5.876711  -1.923122      7.544896 
1 1 1 16 5  0  o 110.2642 1.962293  117.9238       3.926579  112.8203       4.619096  131.2196       7.455602  106.1403 2.177983  114.3882 3.264776  0.000000       0.000000 
1 1 1 16 5  1  o 327.3291 3.505760  1076.043       20.79980  1079.607       24.68502  1067.317       38.62349  328.3965 3.758418  326.2617 5.919096  2.134857       7.011519 
1 1 1 16 5  2  o 221.8328 2.397169  496.9099       9.708797  503.4277       11.60987  481.7509       17.70570  224.3144 2.587858  219.3513 4.035923  4.963058       4.794339 
1 1 1 16 5  3  o 338.1867 3.645648  1136.956       21.99858  1125.607       25.76094  1167.523       42.27620  335.2764 3.841747  341.0970 6.197094  -5.820618      7.291296 
1 1 1 16 5  4  o 145.7136 1.504795  213.0916       4.351194  218.0811       5.840171  206.8664       6.523397  147.6419 1.977816  143.7852 2.268452  3.856659       3.009590 
1 1 1 16 5  5  o 219.9016 2.013803  484.1056       8.856506  486.4250       12.58367  481.8290       12.46712  220.4229 2.854439  219.3802 2.841442  1.042648       4.027606 
1 1 1 16 5  6  o 116.1459 1.650619  119.5179       3.424288  171.0296       6.995971  103.2888       3.926834  130.6946 2.676457  101.5972 1.932550  29.09742       3.301238 
1 1 1 16 5  7  o 105.4056 1.179258  111.4378       2.478761  115.5210       3.417928  106.9076       3.600163  107.4502 1.590471  103.3609 1.741549  4.089233       2.358515 
1 1 1 16 5  8  o 58.05619 1.081284  33.17162       1.162010  35.17963       2.114089  32.30235       1.390970  59.28818 1.782893  56.82421 1.223924  2.463970       2.162567 
1 1 1 16 5  9  o 68.51883 1.068189  46.92389       1.451304  47.44418       2.206896  46.52742       1.926473  68.84973 1.602690  68.18792 1.412620  0.6618118      2.136378 
1 1 1 16 5  10 o 49.42907 1.023301  24.39219       1.002381  24.89826       1.531342  24.01279       1.325908  49.87385 1.535215  48.98429 1.353401  0.8895607      2.046602 
1 1 1 16 5  11 o 108.1314 1.483244  116.8172       3.194868  113.3820       4.303032  121.0371       4.769310  106.3736 2.022603  109.8892 2.170053  -3.515579      2.966488 
1 1 1 16 5  12 o 57.11320 1.097784  32.58805       1.246460  33.34752       1.877433  31.98941       1.666823  57.70293 1.626809  56.52347 1.474452  1.179462       2.195568 
1 1 1 16 5  13 o 114.8894 1.314764  132.3566       3.021040  132.0441       4.265715  132.6709       4.279109  114.7535 1.858642  115.0253 1.860072  -0.2717972     2.629528 
1 1 1 16 5  14 o 45.94090 2.461853  21.75944       1.636083  20.90590       4.099368  21.92116       1.784354  45.16457 4.538257  46.71724 1.909739  -1.552670      4.923706 
1 1 1 16 5  15 o 79.61340 1.421869  63.93560       2.259329  65.45065       3.119799  62.26474       3.276289  80.62810 1.934685  78.59870 2.084188  2.029396       2.843737 
1 1 1 16 5  16 o 52.42692 1.413756  27.66327       1.480256  25.83761       2.037619  29.70347       2.154025  50.59676 2.013586  54.25707 1.985017  -3.660309      2.827512 
1 1 1 16 5  17 o 8.273005 2.766482  -1.816975      1.218411  -1.827850      1.785923  -1.807507      1.666461  8.455836 3.990163  8.090172 3.833053  0.3656645      5.532964 
1 1 1 16 5  18 o 30.36441 2.434021  9.576921       1.466739  10.88538       2.250980  8.611446       1.933578  32.11296 3.504784  28.61586 3.378507  3.497099       4.868041 
1 1 1 16 5  19 o 17.14923 3.286827  3.437507       1.235162  1.845121       1.659631  5.414624       1.849283  12.97658 4.811731  21.32189 4.478858  -8.345311      6.573654 
1 1 1 16 5  20 f 10.46155 3.266969  0.3193913      1.355929  0.7710754      1.839060  -0.2185984     2.007084  10.92588 4.688576  9.997213 4.550780  0.9286671      6.533937 
1 1 1 16 6  0  o 119.2253 1.933628  136.3862       3.782595  132.1193       4.238477  153.0822       8.384117  114.8913 1.845625  123.5594 3.398432  0.000000       0.000000 
1 1 1 16 6  1  o 91.62016 1.011362  84.27793       1.790633  85.22849       2.264623  82.69229       2.924887  92.31398 1.226587  90.92634 1.608383  1.387642       2.022724 
1 1 1 16 6  2  o 108.7391 1.256259  118.0634       2.727274  114.9743       3.728776  121.6170       3.999316  107.2129 1.738959  110.2654 1.813496  -3.052467      2.512518 
1 1 1 16 6  3  o 323.6699 3.167757  1051.561       20.35012  1064.982       27.24952  1034.637       30.59979  326.0517 4.178711  321.2881 4.762049  4.763611       6.335514 
1 1 1 16 6  4  o 90.05980 1.496798  81.01157       2.691708  87.77284       3.888313  74.78991       3.729924  93.66276 2.075699  86.45683 2.157102  7.205925       2.993595 
1 1 1 16 6  5  o 261.6311 2.929614  683.8813       14.36593  693.2995       25.25697  679.3772       17.46655  262.8390 4.804646  260.4232 3.353493  2.415771       5.859227 
1 1 1 16 6  6  o 208.5213 1.921511  435.3840       8.013335  437.0716       11.37884  433.7236       11.28685  208.9216 2.723233  208.1210 2.711608  0.8005371      3.843022 
1 1 1 16 6  7  o 129.6890 1.356457  168.5518       3.499436  170.4552       4.725227  166.2397       5.207788  130.5072 1.810332  128.8709 2.020545  1.636322       2.712915 
1 1 1 16 6  8  o 82.59230 1.047904  68.28486       1.719333  68.00172       2.583035  68.51008       2.303852  82.43562 1.566699  82.74899 1.392073  -0.3133698     2.095808 
1 1 1 16 6  9  o 25.62099 2.068146  7.022485       0.8277980 5.888166       1.821334  7.317808       0.9293308 24.20473 3.762352  27.03726 1.718611  -2.832529      4.136292 
1 1 1 16 6  10 o 61.07372 1.038335  37.02811       1.241173  38.78785       1.990469  35.90858       1.587631  62.24604 1.598872  59.90139 1.325203  2.344650       2.076670 
1 1 1 16 6  11 o 109.2870 1.280847  119.7400       2.791851  121.2332       3.822268  118.0322       4.087623  110.0251 1.736998  108.5489 1.882848  1.476181       2.561695 
1 1 1 16 6  12 o 82.63818 1.166404  68.42969       1.926935  69.87357       2.705042  66.94218       2.745606  83.52599 1.619282  81.75039 1.679262  1.775597       2.332808 
1 1 1 16 6  13 o 38.96211 1.431444  15.26465       1.109633  14.86621       1.643568  15.59838       1.504193  38.48669 2.135242  39.43753 1.907058  -0.9508438     2.862888 
1 1 1 16 6  14 o 120.5065 1.813228  145.0895       4.207458  141.7915       5.252817  150.9932       7.027928  118.7318 2.212052  122.2812 2.873676  -3.549370      3.626456 
1 1 1 16 6  15 o 69.56451 1.341514  48.81702       1.861917  46.38212       2.681993  51.08228       2.586878  67.86731 1.975909  71.26173 1.815054  -3.394417      2.683028 
1 1 1 16 6  16 o 17.03751 3.165625  3.161981       1.095018  2.862553       1.621251  3.413160       1.484895  16.30223 4.708770  17.77279 4.232281  -1.470556      6.331249 
1 1 1 16 6  17 o 28.14573 2.373037  8.259339       1.332472  8.989193       1.898143  7.550247       1.870950  29.41534 3.226451  26.87611 3.480694  2.539232       4.746074 
1 1 1 16 6  18 o 9.860259 3.100435  -0.7530523     1.304547  -2.316704      1.906990  0.6223509      1.788519  8.336406 3.996815  11.38411 4.740913  -3.047707      6.200871 
1 1 1 16 6  19 o 22.10364 3.032501  5.552508       1.303447  3.931241       1.726536  7.701181       1.987620  17.93002 4.741372  26.27725 3.782016  -8.347231      6.065002 
1 1 1 16 6  20 o 11.96797 3.406335  0.8550388      1.359385  -0.8004993     1.799227  3.057112       2.075068  8.913303 4.150543  15.02263 5.402358  -6.109328      6.812670 
1 1 1 16 7  0  o 292.5939 4.640254  846.1284       25.06869  826.3055       29.99906  892.0113       45.64058  287.1594 5.227283  298.0285 7.668333  0.000000       0.000000 
1 1 1 16 7  1  o 64.12201 1.369794  41.18719       1.746523  41.69518       2.354871  40.56616       2.603753  64.56316 1.823696  63.68085 2.044376  0.8823013      2.739588 
1 1 1 16 7  2  o 270.1566 2.910851  732.5442       14.24836  734.6988       16.90356  727.2560       26.48207  270.9330 3.119509  269.3801 4.915372  1.552917       5.821702 
1 1 1 16 7  3  o 95.34231 1.400980  91.89533       2.609616  95.80772       3.389668  86.20193       4.089048  97.86492 1.731809  92.81969 2.202684  5.045227       2.801960 
1 1 1 16 7  4  o 79.83774 1.374260  61.85693       2.060369  58.49813       2.483524  69.27251       3.690195  76.47130 1.623827  83.20419 2.217554  -6.732887      2.748519 
1 1 1 16 7  5  o 175.9810 1.761519  309.8938       6.137116  310.8488       9.376280  309.1781       8.117553  176.2053 2.660612  175.7567 2.309316  0.4486542      3.523038 
1 1 1 16 7  6  o 64.78931 1.411968  45.12304       1.571366  35.80655       2.982923  48.70142       1.848672  59.80370 2.493928  69.77493 1.324740  -9.971226      2.823936 
1 1 1 16 7  7  o 107.6882 1.277342  117.0866       2.697779  121.7719       3.528036  110.4898       4.186344  110.3148 1.599076  105.0617 1.992327  5.253159       2.554684 
1 1 1 16 7  8  o 84.26700 1.052939  71.01234       1.762029  71.41581       2.657923  70.69600       2.353522  84.47723 1.573159  84.05676 1.399960  0.4204712      2.105877 
1 1 1 16 7  9  o 134.6892 1.331080  181.6407       3.585523  179.8762       5.047597  183.4379       5.094113  134.0289 1.883025  135.3495 1.881837  -1.320572      2.662159 
1 1 1 16 7  10 o 100.5585 1.215987  101.3632       2.425720  100.3799       3.662364  102.1318       3.237722  100.1148 1.829081  101.0022 1.602798  -0.8873672     2.431974 
1 1 1 16 7  11 o 111.2650 1.610563  124.3708       3.540793  125.8279       4.674464  122.4092       5.423485  112.0539 2.085810  110.4761 2.454597  1.577797       3.221126 
1 1 1 16 7  12 o 46.17226 1.203714  21.37637       1.099084  21.22091       1.682085  21.49218       1.451878  46.01944 1.827581  46.32508 1.567055  -0.3056374     2.407428 
1 1 1 16 7  13 o 57.29811 1.207549  32.62373       1.376112  35.56014       2.084691  30.35617       1.831947  59.56012 1.750073  55.03609 1.664314  4.524029       2.415097 
1 1 1 16 7  14 o 31.11734 1.821902  9.703261       1.124813  11.56106       1.654979  8.108359       1.533418  33.88205 2.442266  28.35263 2.704191  5.529425       3.643804 
1 1 1 16 7  15 o 50.49723 1.396392  25.73200       1.405137  25.01475       2.060470  26.35555       1.921164  49.82091 2.067877  51.17355 1.877107  -1.352634      2.792784 
1 1 1 16 7  16 o 40.73993 1.621089  16.85254       1.312475  16.28423       1.950177  17.32307       1.774478  40.07912 2.432910  41.40073 2.143052  -1.321609      3.242178 
1 1 1 16 7  17 o 23.03265 4.339393  5.951473       1.648615  6.245577       4.314590  5.901191       1.783983  22.41480 7.816438  23.65051 3.771554  -1.235701      8.678786 
1 1 1 16 7  18 f 24.92213 2.727315  6.686063       1.355218  6.395797       1.963062  6.950369       1.873229  24.32278 4.035439  25.52147 3.669907  -1.198698      5.454629 
1 1 1 16 7  19 o 17.68145 3.593044  3.877563       1.329993  3.456162       1.766133  4.429576       2.021393  16.67926 4.945294  18.68363 5.213820  -2.004374      7.186088 
1 1 1 16 8  0  o 15.73888 4.148223  2.354973       0.9913765 1.775020       1.084304  5.310041       2.447586  11.15946 4.782537  20.31830 6.779261  0.000000       0.000000 
1 1 1 16 8  1  f 180.4874 2.728298  325.9805       9.848469  325.9805       9.848469  ?              ?         180.4874 2.728298  ?        ?         ?              ?        
1 1 1 16 8  2  o 190.0789 2.024598  359.8769       6.609299  358.2375       7.592136  365.0076       13.43113  189.2313 2.006047  190.9266 3.517353  -1.695358      4.049197 
1 1 1 16 8  3  f 314.4940 3.683557  997.9071       22.94854  1039.072       30.79778  946.5200       34.41013  321.9071 4.783644  307.0810 5.602778  14.82611       7.367114 
1 1 1 16 8  4  o 200.2670 2.393347  391.1426       9.144582  436.3541       15.83173  368.5061       11.20231  208.6824 3.793258  191.8516 2.919526  16.83084       4.786694 
1 1 1 16 8  5  o 147.7571 1.644425  218.5275       4.859471  218.3887       6.857860  218.6674       6.886893  147.7103 2.321389  147.8040 2.329739  -0.9368896E-01 3.288850 
1 1 1 16 8  6  o 173.1068 1.737149  299.7042       5.953031  297.8448       7.865354  302.1978       9.108503  172.4932 2.279903  173.7203 2.621600  -1.227158      3.474298 
1 1 1 16 8  7  o 122.3575 1.427898  149.8907       3.492880  144.6188       4.928931  155.2088       4.950496  120.1941 2.050405  124.5210 1.987816  -4.326942      2.855796 
1 1 1 16 8  8  o 78.69212 1.015671  62.19197       1.592022  58.66233       2.315583  65.35602       2.192382  76.56421 1.512184  80.82003 1.356336  -4.255821      2.031341 
1 1 1 16 8  9  o 73.09689 1.212559  53.41171       1.769444  54.76787       2.594665  52.23270       2.419275  73.96102 1.754076  72.23276 1.674638  1.728264       2.425118 
1 1 1 16 8  10 o 103.2900 1.143906  106.8377       2.362733  105.4283       3.354671  108.2249       3.328303  102.6126 1.634629  103.9674 1.600648  -1.354767      2.287813 
1 1 1 16 8  11 o 63.72720 1.073773  40.37080       1.348370  42.29653       2.116381  39.05505       1.749376  64.99170 1.628194  62.46270 1.400336  2.528999       2.147547 
1 1 1 16 8  12 o 123.2585 1.331489  152.0278       3.277311  156.3553       4.794092  148.2311       4.490430  124.8973 1.919214  121.6197 1.846095  3.277573       2.662978 
1 1 1 16 8  13 o 40.55379 2.155126  16.45591       1.301383  16.74122       3.199350  16.39935       1.424560  40.66219 3.934061  40.44539 1.761091  0.2167969      4.310252 
1 1 1 16 8  14 o 72.43810 1.379774  52.58815       1.976831  51.85322       2.600496  53.59422       3.042594  71.86385 1.809321  73.01234 2.083616  -1.148483      2.759547 
1 1 1 16 8  15 o 14.98248 3.101370  2.351881       1.022015  3.108960       1.433830  1.569978       1.457146  17.01763 4.226582  12.94734 4.539823  4.070286       6.202740 
1 1 1 16 8  16 o 19.79394 2.783862  4.248338       1.071635  3.077129       1.553840  5.310739       1.479904  16.83306 4.519407  22.75483 3.251846  -5.921768      5.567723 
1 1 1 16 8  17 o 10.23085 3.138032  -0.7817855E-01 1.202063  0.4644721      1.716978  -0.5998524     1.683465  11.04196 4.624689  9.419737 4.242787  1.622223       6.276064 
1 1 1 16 8  18 o 12.67513 4.266441  -1.151689      1.773277  -1.329299      1.880629  0.2721229      5.324714  9.077650 4.233384  16.27261 7.408679  -7.194958      8.532882 
1 1 1 16 8  19 o 25.15786 3.939390  0.000000       0.000000  ?              ?         7.218469       1.982133  ?        ?         25.15786 3.939390  ?              ?        
1 1 1 16 9  0  o 159.6601 2.449920  252.1870       6.670109  249.2646       7.628589  261.6740       13.74476  157.8015 2.418418  161.5188 4.261419  0.000000       0.000000 
1 1 1 16 9  1  o 283.4762 2.655176  804.6616       14.57564  804.1962       18.43567  805.4377       23.80453  283.4210 3.252348  283.5315 4.197865  -0.1104736     5.310351 
1 1 1 16 9  2  o 164.3997 1.801519  271.6015       5.391056  273.2096       6.420752  267.7586       9.925377  165.2541 1.942691  163.5453 3.034442  1.708801       3.603039 
1 1 1 16 9  3  o 74.74400 1.073358  56.47292       1.428200  57.19589       1.679543  54.58500       2.714092  75.62208 1.110485  73.86592 1.837174  1.756157       2.146715 
1 1 1 16 9  4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 16 9  5  f 140.8175 1.464311  198.8637       4.081742  201.4515       5.418370  195.4683       6.206470  141.8871 1.909395  139.7479 2.220594  2.139114       2.928623 
1 1 1 16 9  6  o 125.4999 1.470561  157.5393       3.688002  155.0960       5.096077  160.2260       5.343995  124.4808 2.046933  126.5190 2.111933  -2.038223      2.941122 
1 1 1 16 9  7  o 141.8892 1.580962  201.1861       4.477085  207.3136       6.584687  195.9180       6.105536  143.8904 2.288091  139.8880 2.182294  4.002365       3.161925 
1 1 1 16 9  8  o 61.59086 1.188921  39.82556       1.362451  32.43891       2.279544  43.93078       1.699388  56.91879 2.002453  66.26292 1.282307  -9.344135      2.377841 
1 1 1 16 9  9  f 47.10551 1.287049  23.74892       1.085764  18.58054       1.919996  26.17880       1.316482  43.06264 2.229306  51.14839 1.286924  -8.085751      2.574098 
1 1 1 16 9  10 o 51.51379 1.391943  28.10409       1.300795  22.78146       2.275899  30.68641       1.585241  47.66106 2.387588  55.36654 1.431588  -7.705479      2.783885 
1 1 1 16 9  11 o 101.5198 1.335738  103.3607       2.679352  103.8685       3.530607  102.6710       4.114386  101.8301 1.733577  101.2095 2.032609  0.6206207      2.671477 
1 1 1 16 9  12 o 133.9066 1.543442  179.3503       4.049677  182.3406       6.429408  177.3838       5.213937  134.7900 2.384972  133.0232 1.959785  1.766830       3.086883 
1 1 1 16 9  13 o 29.24113 1.707841  8.787344       0.9714260 7.611039       1.499052  9.638937       1.275478  27.49529 2.726015  30.98697 2.058087  -3.491676      3.415682 
1 1 1 16 9  14 o 12.13284 3.062572  1.297886       0.9374008 1.384101       1.403011  1.228366       1.259879  12.46984 4.446378  11.79583 4.212731  0.6740112      6.125144 
1 1 1 16 9  15 o 57.84581 1.311431  33.64154       1.511945  34.17254       2.240996  33.19790       2.048390  58.24982 1.923607  57.44180 1.783013  0.8080254      2.622861 
1 1 1 16 9  16 o 27.34664 2.063684  7.676185       1.123989  7.127237       1.622764  8.182396       1.558316  26.36966 3.076952  28.32361 2.750913  -1.953949      4.127367 
1 1 1 16 9  17 o 37.38117 1.892149  14.40113       1.412669  13.57972       2.000554  15.21807       1.995090  36.28395 2.756803  38.47839 2.592481  -2.194439      3.784299 
1 1 1 16 9  18 o 16.47880 3.634183  3.171702       1.384977  4.206316       1.917298  2.042746       2.002807  18.85711 5.000988  14.10048 5.274396  4.756629       7.268365 
1 1 1 16 9  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 16 10 0  o 112.5098 1.964929  125.6044       4.166903  123.1204       5.085220  130.6807       7.269526  110.8713 2.295490  114.1483 3.189749  0.000000       0.000000 
1 1 1 16 10 1  o 95.87927 1.180075  92.18826       2.062696  92.51917       2.457830  91.40001       3.793323  96.17756 1.277757  95.58099 1.984350  0.5965729      2.360150 
1 1 1 16 10 2  o 278.9132 2.918439  783.1796       14.19395  786.9891       16.46858  772.1755       27.98981  280.3834 2.936796  277.4431 5.044242  2.940247       5.836879 
1 1 1 16 10 3  o 164.7051 2.475060  272.3375       7.087479  272.9422       8.205022  270.5602       14.06696  165.1371 2.484305  164.2731 4.281578  0.8640747      4.950119 
1 1 1 16 10 4  o 65.49676 0.9849845 43.24737       1.273575  45.29310       1.695161  40.59617       1.929776  67.29097 1.259575  63.70255 1.514678  3.588421       1.969969 
1 1 1 16 10 5  o 142.0599 1.686257  196.3501       4.366270  188.7402       5.151291  215.7675       8.228547  137.3375 1.875413  146.7823 2.802977  -9.444794      3.372514 
1 1 1 16 10 6  o 66.48721 1.116837  44.11779       1.482843  47.60060       2.155326  40.98771       2.043272  68.97266 1.562450  64.00176 1.596263  4.970894       2.233675 
1 1 1 16 10 7  o 133.0489 2.177219  177.2411       5.793533  177.2411       5.793533  ?              ?         133.0489 2.177219  ?        ?         ?              ?        
1 1 1 16 10 8  o 153.8989 1.917016  235.5365       5.729329  245.2277       9.375997  229.7615       7.237823  156.3632 2.998148  151.4346 2.389752  4.928513       3.834032 
1 1 1 16 10 9  o 106.8006 1.279191  113.9191       2.688704  112.5873       3.493591  115.8540       4.210877  106.0490 1.647159  107.5521 1.957598  -1.503128      2.558383 
1 1 1 16 10 10 o 33.75167 1.224534  11.61080       0.7961066 10.61308       1.284105  12.23371       1.014633  32.54540 1.972790  34.95793 1.451220  -2.412529      2.449069 
1 1 1 16 10 11 o 58.66748 1.104918  34.52219       1.280397  34.12535       1.966062  34.81446       1.687256  58.36733 1.684215  58.96764 1.430663  -0.6003075     2.209836 
1 1 1 16 10 12 o 93.52955 1.820340  88.28178       2.719282  87.13735       6.068510  88.56931       3.041754  93.02745 3.261677  94.03165 1.617410  -1.004196      3.640680 
1 1 1 16 10 13 o 53.48230 1.318730  28.53301       1.406162  31.36550       2.086565  26.17629       1.903277  55.89863 1.866383  51.06597 1.863547  4.832661       2.637460 
1 1 1 16 10 14 o 106.7434 1.376903  114.6585       2.937924  119.2991       4.163868  110.0578       4.145895  108.9063 1.911674  104.5804 1.982157  4.325928       2.753805 
1 1 1 16 10 15 o 54.36888 1.688012  29.14511       1.694444  28.02032       2.019642  31.81891       3.113879  52.74730 1.914451  55.99046 2.780723  -3.243164      3.376024 
1 1 1 16 10 16 o 17.10660 4.336089  2.498747       1.384593  3.873125       3.937990  2.304878       1.479027  19.53011 7.375855  14.68309 4.561077  4.847022       8.672177 
1 1 1 16 10 17 o 17.81789 3.429470  3.631797       1.266970  4.152429       1.749542  3.057685       1.837204  19.17849 4.611127  16.45730 5.077654  2.721186       6.858940 
1 1 1 16 10 18 o 13.32947 3.540329  1.742099       1.288477  1.291597       1.771808  2.247742       1.877111  12.32537 4.870093  14.33358 5.139836  -2.008207      7.080658 
1 1 1 16 10 19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 16 11 0  o 92.22891 1.556326  86.80914       2.587874  89.01167       3.081471  81.53802       4.767035  94.29563 1.635040  90.16219 2.648630  0.000000       0.000000 
1 1 1 16 11 1  o 160.8014 1.541734  258.6258       4.805599  258.3130       6.086166  259.1439       7.831428  160.6843 1.893827  160.9185 2.433352  -0.2342224     3.083469 
1 1 1 16 11 2  o 94.04280 1.156347  88.64323       1.922643  88.83745       2.245831  88.11031       3.720141  94.24427 1.191495  93.84132 1.982144  0.4029465      2.312695 
1 1 1 16 11 3  o 145.9200 2.104079  212.1486       4.554712  211.6173       4.980731  214.8618       11.25561  145.4357 1.712348  146.4043 3.844016  -0.9685516     4.208158 
1 1 1 16 11 4  o 93.41806 1.276775  85.81571       2.266873  82.68085       2.776194  92.08740       3.926754  90.91000 1.526891  95.92612 2.046759  -5.016129      2.553551 
1 1 1 16 11 5  o 130.3703 1.377812  170.8623       3.564376  177.0302       4.802536  163.2982       5.318427  133.0087 1.805347  127.7319 2.081870  5.276711       2.755624 
1 1 1 16 11 6  o 222.0918 2.509274  493.7643       10.47510  491.7493       12.77878  497.8915       18.28894  221.5219 2.884315  222.6617 4.106891  -1.139755      5.018548 
1 1 1 16 11 7  o 164.5907 2.010696  272.3893       6.533422  277.0181       8.617789  266.1329       10.01903  166.2735 2.591450  162.9080 3.075058  3.365417       4.021392 
1 1 1 16 11 8  o 83.79942 0.9908375 70.28370       1.655987  70.13760       2.433356  70.40974       2.260072  83.71603 1.453339  83.88282 1.347160  -0.1667938     1.981675 
1 1 1 16 11 9  o 70.37473 1.014357  49.62955       1.409110  49.18773       2.170356  49.95151       1.852697  70.09863 1.548073  70.65083 1.311164  -0.5522003     2.028714 
1 1 1 16 11 10 o 24.52589 1.562522  6.153794       0.7220580 5.646923       1.223382  6.424754       0.8944703 23.72423 2.578340  25.32755 1.765805  -1.603319      3.125044 
1 1 1 16 11 11 o 79.39200 1.116865  63.10815       1.767421  63.30645       2.610781  62.94038       2.401354  79.50241 1.641951  79.28158 1.514447  0.2208328      2.233730 
1 1 1 16 11 12 o 96.61763 1.219236  93.29034       2.346909  96.35925       3.498413  90.77904       3.164685  98.05123 1.783972  95.18402 1.662403  2.867210       2.438471 
1 1 1 16 11 13 o 65.56848 1.180996  43.26781       1.542848  41.34249       2.251221  44.97303       2.118644  64.17747 1.753903  66.95949 1.582034  -2.782021      2.361992 
1 1 1 16 11 14 o 34.27327 1.618684  11.99666       1.094360  10.83541       1.638820  12.93124       1.470193  32.72670 2.503797  35.81983 2.052205  -3.093128      3.237367 
1 1 1 16 11 15 o 32.34401 1.734437  10.62700       1.115203  10.19853       1.650640  10.98683       1.512651  31.71755 2.602093  32.97047 2.293947  -1.252926      3.468874 
1 1 1 16 11 16 o 22.15067 2.701790  5.283081       1.151748  4.695629       1.712454  5.768311       1.556349  20.70987 4.279988  23.59146 3.298543  -2.881586      5.403581 
1 1 1 16 11 17 f 43.49253 1.708677  19.40783       1.484417  18.41072       2.107345  20.38983       2.091314  42.35078 2.487965  44.63428 2.342721  -2.283508      3.417355 
1 1 1 16 11 18 f 13.64945 3.239707  1.327683       1.263235  -0.8760294     1.701432  4.034616       1.885715  8.954600 4.117512  18.34431 5.002889  -9.389709      6.479414 
1 1 1 16 11 19 o 17.64234 6.265467  4.516976       2.783333  4.516976       2.783333  ?              ?         17.64234 6.265467  ?        ?         ?              ?        
1 1 1 16 12 0  o 42.22971 2.369080  18.00846       1.987713  18.00846       1.987713  18.00846       1.987713  42.22971 2.369080  42.22971 2.369080  0.000000       0.000000 
1 1 1 16 12 1  o 38.95255 1.603303  17.32082       1.075032  24.51749       1.433586  8.074157       1.624990  49.50739 1.447851  28.39771 2.861128  21.10968       3.206606 
1 1 1 16 12 2  o 29.21948 1.315757  8.729740       0.7147270 9.078023       0.8733319 8.023373       1.243735  30.12458 1.449534  28.31438 2.196295  1.810196       2.631513 
1 1 1 16 12 3  o 57.69187 1.123092  32.98421       0.9803556 32.81997       1.076743  33.78033       2.370594  57.28425 0.9398250 58.09949 2.040116  -0.8152428     2.246185 
1 1 1 16 12 4  o 130.2314 3.711674  170.0422       9.667528  170.0422       9.667528  ?              ?         130.2314 3.711674  ?        ?         ?              ?        
1 1 1 16 12 5  o 67.89879 1.164771  46.13452       1.581294  46.01008       2.261385  46.25359       2.212008  67.80865 1.667475  67.98891 1.626742  -0.1802597     2.329541 
1 1 1 16 12 6  o 111.3648 1.559121  123.7153       3.342437  122.5114       4.182693  125.8424       5.559763  110.6357 1.890300  112.0938 2.479960  -1.458115      3.118243 
1 1 1 16 12 7  o 121.4944 1.508322  146.5434       3.648760  165.7966       5.447376  130.8759       4.913997  128.6711 2.116783  114.3177 2.149272  14.35338       3.016644 
1 1 1 16 12 8  o 103.5925 1.249596  107.8042       2.562736  110.1284       3.411435  104.7935       3.882624  104.8881 1.626227  102.2969 1.897722  2.591110       2.499192 
1 1 1 16 12 9  o 135.1027 1.661232  182.5867       4.200201  184.1388       7.396584  181.8480       5.102735  135.4656 2.730061  134.7399 1.893550  0.7256775      3.322464 
1 1 1 16 12 10 o 94.89125 1.154236  90.10527       2.189842  93.06030       3.139812  87.30642       3.055709  96.40549 1.628440  93.37701 1.636222  3.028481       2.308471 
1 1 1 16 12 11 o 108.2582 1.379224  115.6794       2.848352  123.3179       4.887165  111.7500       3.505236  110.8901 2.203607  105.6263 1.659263  5.263855       2.758449 
1 1 1 16 12 12 o 146.2603 1.894977  214.8996       5.150358  214.4844       6.222510  215.8028       9.177828  146.1897 2.128231  146.3310 3.135983  -0.1412811     3.789954 
1 1 1 16 12 13 o 51.81456 1.229145  27.17146       1.261604  24.87786       1.867527  29.09687       1.711077  49.77067 1.876132  53.85846 1.588495  -4.087784      2.458289 
1 1 1 16 12 14 o 63.67483 1.204926  40.81709       1.530154  40.07148       2.238082  41.47150       2.096754  63.11372 1.773055  64.23594 1.632072  -1.122219      2.409852 
1 1 1 16 12 15 o 47.04323 1.362109  22.36623       1.273857  21.79354       1.894816  22.83853       1.720748  46.46931 2.038782  47.61716 1.806858  -1.147850      2.724219 
1 1 1 16 12 16 o 34.96844 1.763657  12.51919       1.230473  11.85902       1.768698  13.13840       1.712946  34.04177 2.597834  35.89511 2.386043  -1.853344      3.527314 
1 1 1 16 12 17 o 10.67916 3.136059  0.1608906      1.156541  -0.8352267     1.565113  1.359095       1.716548  8.745756 3.991150  12.61257 4.838407  -3.866811      6.272118 
1 1 1 16 12 18 o 15.71912 3.397397  2.719010       1.236776  1.417948       1.644251  4.414255       1.876874  12.26232 4.727813  19.17592 4.880268  -6.913597      6.794795 
1 1 1 16 12 19 o 14.75412 3.836648  2.781726       1.481869  2.082948       2.654875  3.097954       1.785972  13.94063 5.788991  15.56761 5.036572  -1.626984      7.673296 
1 1 1 16 13 0  o 63.66370 1.567274  40.61267       1.992886  40.61267       1.992886  40.61267       1.992886  63.66370 1.567274  63.66370 1.567274  0.000000       0.000000 
1 1 1 16 13 1  o 80.96739 1.068271  65.71014       1.726150  63.07603       2.492346  68.13838       2.392974  79.40366 1.569415  82.53111 1.449741  -3.127449      2.136542 
1 1 1 16 13 2  o 30.64143 1.022057  9.390708       0.6263456 9.390708       0.6263456 ?              ?         30.64143 1.022057  ?        ?         ?              ?        
1 1 1 16 13 3  o 105.7927 1.823956  112.9864       3.825545  121.9902       5.220780  102.5466       5.621717  110.3922 2.364651  101.1933 2.777714  9.198944       3.647913 
1 1 1 16 13 4  o 136.5925 1.867914  186.8513       5.102216  186.6980       7.272163  186.9998       7.160381  136.5358 2.663099  136.6493 2.619984  -0.1135864     3.735828 
1 1 1 16 13 5  o 46.19525 1.664891  20.13124       1.367370  18.80871       1.579039  24.09612       2.734032  43.35083 1.821232  49.03967 2.787572  -5.688835      3.329782 
1 1 1 16 13 6  o 136.4338 1.907209  181.7926       5.091952  208.9609       8.292657  165.3496       6.451377  144.3909 2.871600  128.4768 2.510716  15.91405       3.814418 
1 1 1 16 13 7  o 30.75286 1.630827  9.676066       0.9695776 12.56184       1.374740  6.819912       1.367667  35.42053 1.940598  26.08519 2.621539  9.335337       3.261654 
1 1 1 16 13 8  o 147.4023 1.422501  217.4030       4.190026  222.7794       6.077912  212.5338       5.784180  149.1341 2.037734  145.6705 1.985364  3.463577       2.845001 
1 1 1 16 13 9  o 136.0661 1.348312  185.0607       3.661397  191.6236       5.390296  179.4387       4.988958  138.2952 1.948836  133.8371 1.863818  4.458176       2.696624 
1 1 1 16 13 10 o 46.56610 1.524977  24.14714       1.245027  16.16345       2.158733  28.12635       1.524035  40.12694 2.689880  53.00526 1.437626  -12.87832      3.049955 
1 1 1 16 13 11 o 56.55672 1.086555  32.24900       1.196178  31.07083       1.908308  33.01153       1.535217  55.68996 1.713332  57.42348 1.336750  -1.733528      2.173110 
1 1 1 16 13 12 o 74.49065 1.148674  55.23993       1.695166  58.16494       2.608743  53.10225       2.230178  76.17757 1.712278  72.80371 1.531638  3.373863       2.297348 
1 1 1 16 13 13 o 27.79095 2.005356  8.409037       1.014691  6.075814       1.690712  9.722539       1.268548  24.47725 3.453640  31.10465 2.039162  -6.627405      4.010713 
1 1 1 16 13 14 o 38.65385 1.482377  15.20155       1.121997  14.30468       1.747006  15.83119       1.463785  37.64019 2.320667  39.66752 1.845067  -2.027336      2.964754 
1 1 1 16 13 15 f 18.58546 3.958011  2.957953       1.245537  5.354186       3.181345  2.524161       1.353590  21.83853 6.670370  15.33239 4.262579  6.506148       7.916023 
1 1 1 16 13 16 o 46.85546 1.480482  22.29778       1.387177  22.46299       1.950109  22.12855       1.973632  47.03828 2.072896  46.67265 2.114334  0.3656235      2.960963 
1 1 1 16 13 17 o 27.44726 2.417630  7.930060       1.322237  8.162694       1.812761  7.665580       1.932864  27.94418 3.243539  26.95034 3.585973  0.9938412      4.835261 
1 1 1 16 13 18 o 15.66718 4.148164  2.897581       1.654691  3.149614       3.075566  2.794909       1.963006  16.13488 6.403409  15.19948 5.274980  0.9354019      8.296329 
1 1 1 16 13 19 o 12.15399 5.512486  0.4396788      2.891127  0.4396788      2.891127  ?              ?         12.15399 5.512486  ?        ?         ?              ?        
1 1 1 16 14 0  o 236.1778 3.526459  558.7946       16.64911  558.7946       16.64911  558.7946       16.64911  236.1778 3.526459  236.1778 3.526459  0.000000       0.000000 
1 1 1 16 14 1  o 246.2447 2.421600  608.0765       11.82273  610.9349       15.73892  604.3748       17.91053  246.9443 3.186736  245.5451 3.647095  1.399139       4.843201 
1 1 1 16 14 2  o 144.2377 1.778545  205.5183       4.959395  197.9455       6.205904  218.9012       8.249944  140.6293 2.206475  147.8460 2.790047  -7.216614      3.557091 
1 1 1 16 14 3  o 66.15770 1.264621  43.79583       1.479389  43.79461       1.727264  43.79918       2.866151  66.16603 1.305250  66.14938 2.166423  0.1665497E-01  2.529242 
1 1 1 16 14 4  o 69.07072 1.551247  49.11509       1.777213  50.24025       2.025380  45.34915       3.705395  70.86253 1.429091  67.27892 2.753756  3.583603       3.102495 
1 1 1 16 14 5  o 138.3969 1.559753  191.7099       4.316001  194.0463       6.194112  189.5051       6.017226  139.2148 2.224660  137.5790 2.186826  1.635757       3.119506 
1 1 1 16 14 6  f 129.1082 1.717618  167.4725       4.322483  164.8347       6.910134  169.1681       5.540213  128.2435 2.694147  129.9730 2.131294  -1.729492      3.435235 
1 1 1 16 14 7  o 111.9404 1.623209  122.4641       3.408929  134.3778       6.090876  117.0301       4.113535  115.7730 2.630526  108.1079 1.902514  7.665085       3.246418 
1 1 1 16 14 8  o 57.70630 0.9236711 32.75786       1.031998  35.53007       1.716514  31.18857       1.291474  59.58139 1.440478  55.83120 1.156588  3.750198       1.847342 
1 1 1 16 14 9  o 152.7435 1.615012  233.8427       4.875724  233.4040       6.419677  234.4407       7.495220  152.6048 2.103366  152.8821 2.451307  -0.2773132     3.230024 
1 1 1 16 14 10 o 60.47305 1.295086  36.51087       1.375470  36.92032       2.699954  36.36736       1.598445  60.67240 2.225027  60.27370 1.325989  0.3987045      2.590172 
1 1 1 16 14 11 o 81.90668 1.216485  67.18560       1.992075  68.22350       2.862731  66.21118       2.773813  82.51845 1.734601  81.29491 1.706019  1.223541       2.432969 
1 1 1 16 14 12 o 56.95892 1.154050  32.70035       1.295562  31.40205       1.988479  33.65798       1.707789  55.95858 1.776742  57.95926 1.473266  -2.000675      2.308100 
1 1 1 16 14 13 o 69.20090 1.195590  47.95345       1.633004  48.72641       2.531319  47.40244       2.137212  69.65805 1.816961  68.74375 1.554477  0.9142990      2.391181 
1 1 1 16 14 14 o 40.07114 1.434718  16.35839       1.132431  14.97943       1.714049  17.42653       1.508558  38.52507 2.224588  41.61722 1.812420  -3.092144      2.869436 
1 1 1 16 14 15 o 32.89081 1.691862  10.97300       1.110015  10.80664       1.622545  11.11937       1.521882  32.63907 2.485587  33.14254 2.295964  -0.5034714     3.383725 
1 1 1 16 14 16 o 28.02452 3.129736  8.370650       1.446861  8.218759       1.657043  8.858043       2.968303  28.21046 2.936931  27.83859 5.527696  0.3718719      6.259472 
1 1 1 16 14 17 o 22.31273 3.120328  5.533407       1.339379  4.998625       1.809737  6.181097       1.991639  21.08941 4.431220  23.53605 4.394324  -2.446638      6.240656 
1 1 1 16 14 18 o 15.02420 3.974921  2.752147       1.665759  1.334296       2.897575  3.452033       2.035789  13.56155 5.853671  16.48685 5.379082  -2.925301      7.949842 
1 1 1 16 14 19 o 18.45981 5.632076  0.000000       0.000000  ?              ?         4.805419       2.268865  ?        ?         18.45981 5.632076  ?              ?        
1 1 1 16 15 0  f 91.03658 2.007036  83.02936       3.650321  83.02936       3.650321  83.02936       3.650321  91.03658 2.007036  91.03658 2.007036  0.000000       0.000000 
1 1 1 16 15 1  o 157.9171 1.898096  250.4426       5.921957  254.5021       7.825074  245.0009       9.059758  159.4374 2.453965  156.3969 2.896401  3.040543       3.796193 
1 1 1 16 15 2  o 154.2353 2.368325  238.0545       6.338550  237.6592       7.323984  239.2342       12.65197  154.0706 2.376827  154.4000 4.097140  -0.3293915     4.736651 
1 1 1 16 15 3  o 25.63648 1.504331  6.580176       0.7618978 6.583851       1.002419  6.575147       1.172414  25.64715 1.954251  25.62580 2.287565  0.2134323E-01  3.008662 
1 1 1 16 15 4  o 87.04825 1.156553  75.18981       1.898796  73.95265       2.316938  77.72016       3.313553  85.97627 1.347429  88.12022 1.880132  -2.143951      2.313106 
1 1 1 16 15 5  o 41.31698 2.309031  17.13707       1.903438  18.64704       2.707986  15.66252       2.676033  43.12211 3.139905  39.51186 3.386368  3.610252       4.618062 
1 1 1 16 15 6  o 72.26960 1.160318  52.23988       1.675954  49.56182       2.340038  55.06039       2.401469  70.36832 1.662707  74.17088 1.618876  -3.802551      2.320637 
1 1 1 16 15 7  o 95.24953 1.286367  90.85754       2.450116  89.27647       3.473030  92.42401       3.456999  94.42310 1.839079  96.07594 1.799097  -1.652840      2.572734 
1 1 1 16 15 8  o 188.2328 2.302900  354.2965       8.449958  363.8596       13.64553  348.3484       10.76159  190.1846 3.587443  186.2810 2.888536  3.903549       4.605800 
1 1 1 16 15 9  o 99.99535 1.186413  98.91199       2.348052  92.26629       3.067799  108.3116       3.648472  95.99570 1.597884  103.9950 1.754158  -7.999306      2.372826 
1 1 1 16 15 10 o 21.57699 2.139729  4.930508       0.7023177 4.462956       1.557382  5.049865       0.7868719 20.70218 3.904229  22.45181 1.752357  -1.749638      4.279458 
1 1 1 16 15 11 o 91.91860 1.462620  86.39655       2.510412  80.00827       4.339967  89.60882       3.077523  89.26287 2.431004  94.57433 1.627039  -5.311462      2.925241 
1 1 1 16 15 12 o 54.75373 1.148603  29.65119       1.222079  31.80858       2.009073  28.38413       1.539680  56.29525 1.784407  53.21221 1.446735  3.083035       2.297205 
1 1 1 16 15 13 o 61.69293 1.481275  38.14059       1.759758  37.65215       2.202104  39.00367       2.927251  61.20487 1.798962  62.18100 2.353815  -0.9761276     2.962551 
1 1 1 16 15 14 f 25.62658 3.611625  8.715996       1.258396  4.597925       3.321921  9.405953       1.359734  20.72987 6.871256  30.52329 2.227370  -9.793421      7.223250 
1 1 1 16 15 15 o 13.88322 3.213943  1.982595       1.026086  1.991997       1.509539  1.974519       1.398970  13.96216 4.631948  13.80429 4.456768  0.1578693      6.427886 
1 1 1 16 15 16 o 30.09677 2.016285  9.371368       1.211630  8.996347       1.739471  9.724805       1.688665  29.47698 2.950559  30.71657 2.748785  -1.239592      4.032570 
1 1 1 16 15 17 o 22.64601 3.274509  5.863335       1.433907  6.077844       2.017537  5.644383       2.038323  23.14542 4.519609  22.14660 4.739491  0.9988232      6.549018 
1 1 1 16 15 18 o 11.52947 3.612324  0.3472896      1.616344  -0.1199403     2.697162  0.6091170      2.019061  11.71247 5.316541  11.34647 4.891825  0.3659925      7.224649 
1 1 1 16 16 0  o 21.19070 2.182148  4.632040       0.8283184 4.423638       1.009553  5.061317       1.448933  20.57550 2.515417  21.80589 3.566477  0.000000       0.000000 
1 1 1 16 16 1  o 125.8962 1.241496  158.7379       3.047236  159.1763       3.899547  158.0503       4.883481  126.1299 1.545846  125.6626 1.943093  0.4672928      2.482992 
1 1 1 16 16 2  o 55.25802 1.012633  29.76734       1.065079  28.14041       1.301940  33.05918       1.851930  53.03755 1.227376  57.47848 1.610977  -4.440929      2.025265 
1 1 1 16 16 3  o 133.9945 2.004422  178.5728       4.330329  177.6614       4.848494  182.1663       9.627210  133.2346 1.819532  134.7544 3.572132  -1.519791      4.008843 
1 1 1 16 16 4  o 96.85992 1.394240  89.95446       2.614907  79.28772       3.242852  109.7830       4.421369  89.00443 1.821736  104.7154 2.111136  -15.71099      2.788479 
1 1 1 16 16 5  o 121.1525 1.454084  148.1180       3.384138  151.2203       4.256623  142.7886       5.579125  122.9136 1.731552  119.3914 2.336486  3.522156       2.908167 
1 1 1 16 16 6  o 38.98287 2.227564  16.74000       1.482783  12.28535       2.768042  18.53269       1.755974  34.94926 3.960086  43.01648 2.041048  -8.067219      4.455127 
1 1 1 16 16 7  o 126.9023 1.506181  161.1977       3.820997  156.4616       5.307422  166.2939       5.505426  124.9697 2.123484  128.8350 2.136619  -3.865349      3.012362 
1 1 1 16 16 8  f 162.4539 1.824263  264.8055       5.927092  265.9315       8.409271  263.6938       8.355338  162.7965 2.582755  162.1114 2.577036  0.6851654      3.648526 
1 1 1 16 16 9  o 79.52172 1.037115  63.27203       1.648814  64.55598       2.372705  62.07302       2.292893  80.30077 1.477386  78.74267 1.455940  1.558105       2.074231 
1 1 1 16 16 10 o 99.72270 1.361708  99.90444       2.626781  100.6010       3.323576  98.74518       4.287511  100.2160 1.658206  99.22939 2.160404  0.9866333      2.723416 
1 1 1 16 16 11 o 61.99234 1.107140  38.01515       1.332531  40.50637       2.192845  36.55666       1.677854  63.56910 1.724773  60.41558 1.388594  3.153526       2.214280 
1 1 1 16 16 12 o 15.16480 2.670928  2.522317       0.7788382 2.009456       1.378565  2.762758       0.9439132 14.05264 4.411138  16.27696 3.012853  -2.224327      5.341856 
1 1 1 16 16 13 o 9.991351 3.138125  -0.4536799     1.154104  -0.5556592     1.380727  -0.2172254     2.102450  8.640333 3.868844  11.34237 4.941999  -2.702036      6.276250 
1 1 1 16 16 14 o 22.29476 2.416070  5.613042       0.9626733 3.112186       1.428569  7.693382       1.302939  17.00820 4.215514  27.58132 2.361995  -10.57312      4.832140 
1 1 1 16 16 15 o 53.84380 1.314512  29.21385       1.400465  29.97604       2.154849  28.65648       1.842695  54.41013 1.980191  53.27746 1.729339  1.132668       2.629025 
1 1 1 16 16 16 o 36.47715 1.864806  13.70745       1.358655  12.88086       1.917114  14.54151       1.925773  35.34143 2.712276  37.61287 2.559992  -2.271431      3.729611 
1 1 1 16 16 17 o 14.68540 4.052750  2.173533       1.715521  0.9424417      3.120296  2.706875       2.053777  13.97167 6.053121  15.39913 5.390628  -1.427466      8.105500 
1 1 1 16 16 18 o 30.86021 4.422000  0.000000       0.000000  ?              ?         11.49871       2.729277  ?        ?         30.86021 4.422000  ?              ?        
1 1 1 16 17 0  o 24.36346 1.881433  5.782112       0.8271886 5.267037       0.9760238 7.095303       1.558435  22.62926 2.194500  26.09765 3.056686  0.000000       0.000000 
1 1 1 16 17 1  o 54.42050 0.8002135 29.85127       0.8519768 30.78323       1.105764  28.48975       1.336527  55.47572 0.9966196 53.36528 1.252244  2.110432       1.600427 
1 1 1 16 17 2  o 79.48948 1.142657  63.39466       1.793595  64.32259       2.365680  62.14011       2.750688  80.17973 1.475236  78.79923 1.745377  1.380493       2.285315 
1 1 1 16 17 3  f 83.77599 1.261658  70.07517       2.106990  68.28526       2.850871  72.22971       3.127816  82.60219 1.725663  84.94979 1.840980  -2.347603      2.523315 
1 1 1 16 17 4  o 126.1909 1.496706  160.0715       3.606031  161.5354       4.487332  157.4026       6.058863  127.0351 1.766178  125.3466 2.416843  1.688484       2.993412 
1 1 1 16 17 5  o 52.92090 1.203924  28.02575       1.272517  27.87974       1.752247  28.18869       1.851034  52.77639 1.660067  53.06541 1.744107  -0.2890129     2.407848 
1 1 1 16 17 6  o 17.74504 3.609178  3.192949       1.222597  3.221581       1.401511  3.101793       2.500731  17.54434 4.069644  17.94573 5.961766  -0.4013863     7.218356 
1 1 1 16 17 7  o 75.26619 1.325369  56.67955       1.982276  57.26306       2.984185  56.21877       2.651870  75.60605 1.973509  74.92633 1.769652  0.6797180      2.650737 
1 1 1 16 17 8  o 69.62247 1.679952  49.58171       2.103339  46.35995       3.895815  50.90718       2.498826  67.94991 2.866681  71.29503 1.752454  -3.345116      3.359904 
1 1 1 16 17 9  o 59.85035 1.372478  35.92132       1.641897  37.10955       2.312551  34.71348       2.331551  60.85176 1.900151  58.84893 1.980963  2.002831       2.744957 
1 1 1 16 17 10 o 88.59859 1.388610  79.12919       2.306131  79.96975       2.816327  77.41870       4.017532  89.35526 1.575916  87.84193 2.286796  1.513336       2.777220 
1 1 1 16 17 11 o 52.93216 1.133861  28.19558       1.159876  27.60799       1.892986  28.54878       1.467643  52.47413 1.803733  53.39018 1.374451  -0.9160500     2.267723 
1 1 1 16 17 12 f 61.54943 1.155786  38.33900       1.391668  36.29220       2.177733  39.75184       1.809311  60.12657 1.810957  62.97230 1.436593  -2.845726      2.311572 
1 1 1 16 17 13 o 53.05190 1.680477  28.64208       1.464406  28.05887       3.136389  28.80467       1.655995  52.54939 2.984230  53.55442 1.546086  -1.005032      3.360954 
1 1 1 16 17 14 o 52.92516 1.446126  28.39916       1.503976  27.59002       2.338215  28.97016       1.964223  52.23011 2.238378  53.62021 1.831607  -1.390102      2.892252 
1 1 1 16 17 15 o 36.44846 1.592050  13.55397       1.141855  13.30745       1.771640  13.72914       1.493425  36.10533 2.453433  36.79160 2.029573  -0.6862679     3.184101 
1 1 1 16 17 16 o 20.56819 2.983301  4.645346       1.181901  4.234435       1.583556  5.162106       1.775841  19.54033 4.174329  21.59606 4.263252  -2.055737      5.966602 
1 1 1 16 17 17 o 35.31358 3.737424  17.44692       2.116941  7.492972       3.463060  23.38568       2.674915  23.46214 6.916081  47.16502 2.835698  -23.70288      7.474848 
1 1 1 16 17 18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 16 18 0  o 90.82960 1.839781  81.77956       3.302577  76.22980       4.319547  89.58857       5.123880  87.16948 2.482116  94.48972 2.716298  0.000000       0.000000 
1 1 1 16 18 1  o 66.54257 0.8232316 44.65385       1.080762  46.78602       1.436396  41.87178       1.640767  68.39040 1.050145  64.69475 1.268084  3.695656       1.646463 
1 1 1 16 18 2  o 38.50764 1.111493  14.74608       0.8455615 14.27390       1.104478  15.41472       1.314318  37.76934 1.462136  39.24594 1.674463  -1.476601      2.222987 
1 1 1 16 18 3  o 116.5390 1.479525  136.0301       3.392611  136.1734       4.419646  135.8244       5.293474  116.6281 1.894760  116.4500 2.272853  0.1781387      2.959050 
1 1 1 16 18 4  o 88.72171 1.302994  78.09223       2.291633  73.80729       3.013762  83.96581       3.528481  85.86714 1.754899  91.57628 1.926526  -5.709137      2.605988 
1 1 1 16 18 5  o 139.3215 1.628835  196.2345       4.371046  201.2067       5.524520  187.9116       7.147522  141.7430 1.948781  136.9000 2.610491  4.842972       3.257670 
1 1 1 16 18 6  o 15.54548 2.839434  2.523447       0.8890219 2.457364       1.242242  2.592827       1.272850  15.34257 4.005586  15.74838 4.025522  -0.4058142     5.678869 
1 1 1 16 18 7  o 69.20671 1.895485  48.20785       2.601509  46.96224       3.914747  49.19298       3.481435  68.38611 2.862239  70.02732 2.485770  -1.641212      3.790971 
1 1 1 16 18 8  o 85.92894 1.687577  74.86430       2.807016  70.66073       4.516039  77.51077       3.583295  83.90862 2.691046  87.94927 2.037137  -4.040657      3.375153 
1 1 1 16 18 9  o 123.8327 1.774090  153.5120       4.254900  152.3347       5.374002  155.4900       6.965691  123.2534 2.180062  124.4119 2.799447  -1.158485      3.548179 
1 1 1 16 18 10 o 75.08842 1.039940  56.36106       1.549232  57.30229       2.353122  55.64094       2.058257  75.63394 1.555599  74.54291 1.380585  1.091034       2.079881 
1 1 1 16 18 11 o 90.04750 1.143745  81.46387       2.055959  77.86127       2.954660  84.84560       2.862651  88.10439 1.676795  91.99061 1.555947  -3.886215      2.287491 
1 1 1 16 18 12 o 62.08395 1.173213  38.37585       1.402885  39.84216       2.341335  37.55456       1.752264  62.97189 1.859031  61.19600 1.431682  1.775894       2.346425 
1 1 1 16 18 13 f 9.852925 2.824220  0.4750527      0.8531281 -0.9346814E-01 1.484542  0.7553877      1.042457  9.695799 4.187561  10.01005 3.790673  -0.3142529     5.648439 
1 1 1 16 18 14 o 38.02142 3.403697  20.11499       1.463577  9.783681       3.774794  21.94289       1.587781  29.35472 6.591602  46.68813 1.700411  -17.33342      6.807394 
1 1 1 16 18 15 o 45.82382 1.373258  21.32491       1.255813  20.49981       1.813672  22.08483       1.740560  44.94624 2.017602  46.70140 1.863499  -1.755169      2.746515 
1 1 1 16 18 16 o 24.43369 2.728259  6.154777       1.248434  3.999111       1.610978  9.395745       1.975315  18.90903 4.347979  29.95836 3.296767  -11.04933      5.456519 
1 1 1 16 18 17 o 27.55989 8.313654  0.000000       0.000000  ?              ?         12.13003       4.962439  ?        ?         27.55989 8.313654  ?              ?        
1 1 1 16 18 18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 16 19 0  f 99.15749 1.685484  99.42793       3.151297  101.2228       3.883872  95.96948       5.391270  100.5249 1.933391  97.79006 2.761417  0.000000       0.000000 
1 1 1 16 19 1  o 102.5651 1.167295  104.6405       2.385554  98.09362       3.208673  112.7317       3.567085  99.00174 1.620514  106.1285 1.680550  -7.126785      2.334590 
1 1 1 16 19 2  o 60.38170 1.013422  36.69412       1.210597  38.08542       1.616160  34.91554       1.827301  61.69653 1.309766  59.06686 1.546807  2.629669       2.026845 
1 1 1 16 19 3  o 97.50037 1.234723  95.67067       2.332518  97.27410       2.965895  93.07113       3.776387  98.58990 1.504158  96.41084 1.958487  2.179070       2.469445 
1 1 1 16 19 4  o 178.8001 2.028412  323.1134       6.944204  329.3062       8.695010  312.2072       11.53894  181.2680 2.398385  176.3321 3.271936  4.935944       4.056823 
1 1 1 16 19 5  o 72.57983 1.108351  53.15017       1.569787  54.76088       2.027286  50.73825       2.480767  73.97253 1.370297  71.18713 1.742427  2.785400       2.216701 
1 1 1 16 19 6  o 63.80151 1.315017  40.79237       1.677205  39.77765       2.387631  41.78083       2.356527  63.01590 1.894467  64.58711 1.824301  -1.571217      2.630034 
1 1 1 16 19 7  o 86.64788 1.402405  75.23293       2.393177  75.17584       3.723144  75.27311       3.124057  86.60519 2.149492  86.69057 1.801844  -0.8537292E-01 2.804810 
1 1 1 16 19 8  o 18.95147 3.908818  3.570298       1.283116  3.589237       1.396861  3.468008       3.246295  18.51554 3.895047  19.38740 6.778203  -0.8718605     7.817635 
1 1 1 16 19 9  o 77.00669 1.338549  59.43230       2.061455  60.21726       2.924429  58.65703       2.906331  77.51267 1.886420  76.50071 1.899545  1.011963       2.677098 
1 1 1 16 19 10 o 54.25380 1.370927  29.00902       1.449031  27.38907       1.829191  31.73832       2.374293  52.27075 1.749727  56.23686 2.110976  -3.966110      2.741854 
1 1 1 16 19 11 o 40.05657 1.301621  15.80374       0.9252006 16.78383       1.807622  15.45584       1.076961  40.84479 2.212794  39.26836 1.371283  1.576427       2.603243 
1 1 1 16 19 12 o 41.82069 1.746147  17.75511       1.109333  17.57378       2.638705  17.79404       1.222628  41.53952 3.176138  42.10187 1.451988  -0.5623512     3.492295 
1 1 1 16 19 13 o 52.44350 1.207499  27.40936       1.258317  29.80066       1.916348  25.59690       1.668371  54.42694 1.760477  50.46006 1.653160  3.966881       2.414999 
1 1 1 16 19 14 o 30.04667 2.478909  8.974611       1.357368  8.508684       1.599121  10.17567       2.567468  28.88023 2.768539  31.21311 4.112804  -2.332882      4.957819 
1 1 1 16 19 15 o 45.97199 1.391573  21.56794       1.272119  20.12458       1.859928  22.83666       1.743779  44.47445 2.091007  47.46954 1.836735  -2.995083      2.783147 
1 1 1 16 19 16 o 32.11655 3.287076  12.57491       1.786272  8.578136       3.062360  14.63605       2.199146  26.74990 5.883367  37.48321 2.933508  -10.73330      6.574152 
1 1 1 16 19 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 16 19 18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 16 20 0  o 45.86438 1.517038  21.28510       1.378191  23.15972       1.923670  19.30815       1.975475  47.98228 2.012211  43.74648 2.270819  0.000000       0.000000 
1 1 1 16 20 1  o 168.1544 1.686713  283.3382       5.627852  283.5594       7.504661  283.0540       8.507263  168.2498 2.230213  168.0589 2.531036  0.1909180      3.373425 
1 1 1 16 20 2  o 37.38181 1.106017  14.06332       0.8216414 14.87217       1.121909  13.12763       1.206668  38.54971 1.455146  36.21392 1.666028  2.335789       2.212035 
1 1 1 16 20 3  o 169.6218 1.944231  285.7421       6.172204  280.7071       7.474854  296.5319       10.94233  167.3810 2.232887  171.8627 3.183451  -4.481720      3.888463 
1 1 1 16 20 4  o 46.28814 1.094164  21.85639       0.9852743 23.53750       1.284376  19.45239       1.535892  48.49834 1.324144  44.07793 1.742246  4.420414       2.188328 
1 1 1 16 20 5  f 92.83958 1.425782  86.33775       2.642577  86.53273       3.857065  86.16526       3.627799  92.93336 2.075178  92.74581 1.955775  0.1875458      2.851565 
1 1 1 16 20 6  o 44.17338 1.350318  18.77221       1.064325  17.89844       1.236291  21.27406       2.091954  42.28350 1.461907  46.06325 2.270741  -3.779751      2.700636 
1 1 1 16 20 7  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 16 20 8  o 49.04803 1.391474  24.10552       1.363362  23.99573       1.880789  24.22710       1.979139  48.93291 1.921804  49.16316 2.012827  -0.2302437     2.782949 
1 1 1 16 20 9  o 48.75420 1.483199  23.70747       1.441370  22.30106       1.943239  25.42760       2.149079  47.15810 2.060345  50.35030 2.134127  -3.192204      2.966399 
1 1 1 16 20 10 o 86.68167 1.768486  76.89404       2.834158  71.95327       5.003617  79.22803       3.439030  84.49965 2.960732  88.86370 1.935002  -4.364052      3.536972 
1 1 1 16 20 11 o 12.11104 3.377958  0.9277972      1.162688  1.179637       1.401972  0.3730339      2.080803  12.00587 4.428314  12.21621 5.102200  -0.2103395     6.755917 
1 1 1 16 20 12 o 52.16473 1.250468  27.25138       1.218530  27.69371       2.156532  27.04391       1.476893  52.42191 2.056900  51.90755 1.422619  0.5143547      2.500936 
1 1 1 16 20 13 o 53.90952 1.190643  29.40079       1.266549  28.20101       1.934855  30.30034       1.675376  52.91231 1.828360  54.90672 1.525656  -1.994404      2.381287 
1 1 1 16 20 14 o 50.54237 1.665514  26.16333       1.605693  26.52263       2.000299  25.51231       2.692547  51.17583 1.954340  49.90891 2.697461  1.266922       3.331027 
1 1 1 16 20 15 o 34.81095 1.630935  12.45656       1.127195  11.73724       1.667342  13.06203       1.529723  33.82597 2.464588  35.79593 2.136728  -1.969967      3.261871 
1 1 1 16 20 16 o 20.96968 4.470375  5.738217       1.902289  4.667917       4.186035  6.016773       2.135535  19.21644 7.515673  22.72292 4.842691  -3.506485      8.940749 
1 1 1 16 20 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 16 21 0  o 55.73424 1.061386  31.37511       1.166334  32.81020       1.553653  29.52206       1.765465  57.22157 1.359280  54.24690 1.630496  0.000000       0.000000 
1 1 1 16 21 1  o 117.2039 1.234347  137.6487       2.884523  139.1023       3.939664  135.9690       4.234990  117.8773 1.671087  116.5305 1.817117  1.346779       2.468693 
1 1 1 16 21 2  o 96.52483 1.217662  92.90414       2.271015  91.84503       2.855541  94.72701       3.746223  95.79353 1.490467  97.25613 1.925957  -1.462601      2.435324 
1 1 1 16 21 3  o 8.008192 2.448946  -0.1295888     0.7166235 -0.8314339E-01 0.9630307 -0.1872192     1.072740  7.877950 3.387147  8.138433 3.537877  -0.2604833     4.897891 
1 1 1 16 21 4  o 67.56009 1.257324  45.55286       1.688260  47.04569       2.551164  44.38977       2.251868  68.53696 1.861159  66.58321 1.691018  1.953743       2.514648 
1 1 1 16 21 5  o 81.34070 1.177220  65.48222       1.828654  63.72908       2.256639  68.83516       3.120811  79.78963 1.414118  82.89177 1.882461  -3.102135      2.354441 
1 1 1 16 21 6  o 102.6573 1.715298  107.3274       3.303549  110.6349       4.060000  100.8470       5.682935  105.0878 1.931719  100.2267 2.835039  4.861023       3.430595 
1 1 1 16 21 7  f 101.3227 1.341086  101.9213       2.587865  99.80418       3.187782  106.0134       4.431842  99.82576 1.596673  102.8197 2.155152  -2.993958      2.682172 
1 1 1 16 21 8  o 39.00883 1.556664  15.15299       1.209793  13.57953       1.637149  17.04580       1.795621  36.79289 2.224818  41.22478 2.177841  -4.431896      3.113327 
1 1 1 16 21 9  o 65.73312 1.703174  42.68520       2.046479  41.66454       2.427732  45.19114       3.804027  64.45693 1.883220  67.00931 2.838431  -2.552376      3.406348 
1 1 1 16 21 10 f 51.99583 1.469775  27.20329       1.526852  28.41077       2.148549  25.97134       2.170205  53.17009 2.020449  50.82157 2.135122  2.348518       2.939551 
1 1 1 16 21 11 o 14.41881 3.239537  2.114085       0.7094092 0.6915678      2.794171  2.212098       0.7334417 14.25538 5.930501  14.58223 2.609128  -0.3268461     6.479073 
1 1 1 16 21 12 f 42.11037 1.254293  17.98922       0.9910985 17.39313       1.716999  18.28708       1.213713  41.53846 2.066758  42.68229 1.421800  -1.143826      2.508586 
1 1 1 16 21 13 o 12.80608 2.704284  1.815178       0.8094109 0.4071290      1.437001  2.469499       0.9795879 10.37227 4.279957  15.23990 3.306747  -4.867634      5.408568 
1 1 1 16 21 14 o 51.03579 1.269405  26.18446       1.259185  26.99636       2.050415  25.69288       1.595484  51.60331 1.986708  50.46827 1.580680  1.135044       2.538810 
1 1 1 16 21 15 o 31.83710 2.978881  14.36113       1.403532  3.771970       2.245819  21.14740       1.797875  18.06205 5.622345  45.61215 1.970829  -27.55010      5.957763 
1 1 1 16 21 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 16 21 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 16 22 0  o 18.91486 1.948935  4.137878       0.5968334 5.025952       0.7674822 2.779136       0.9493194 22.20743 1.749291  15.62229 3.483299  0.000000       0.000000 
1 1 1 16 22 1  o 40.97336 0.8668494 16.83812       0.7066621 17.22221       0.9581768 16.38007       1.046381  41.48830 1.154755  40.45841 1.293156  1.029892       1.733699 
1 1 1 16 22 2  o 55.02362 1.359457  30.27502       1.480677  29.99076       1.954317  30.65807       2.268651  54.72683 1.785520  55.32042 2.050465  -0.5935936     2.718914 
1 1 1 16 22 3  o 82.66579 1.244459  67.03033       2.029514  60.40168       2.620198  76.97130       3.208748  77.66689 1.686818  87.66470 1.830126  -9.997818      2.488918 
1 1 1 16 22 4  o 180.1406 2.054732  326.4948       7.029033  327.7910       8.683482  324.0313       11.97126  180.7831 2.401630  179.4981 3.334647  1.284973       4.109465 
1 1 1 16 22 5  o 108.4388 1.969082  117.8122       4.270499  117.8122       4.270499  ?              ?         108.4388 1.969082  ?        ?         ?              ?        
1 1 1 16 22 6  o 63.07535 1.154423  40.21132       1.425548  41.78871       1.857205  37.94913       2.224093  64.60573 1.437338  61.54497 1.806885  3.060757       2.308846 
1 1 1 16 22 7  o 111.0112 1.419654  123.2414       3.023767  122.5149       3.771300  124.5490       5.059730  110.5911 1.705065  111.4313 2.270337  -0.8401794     2.839309 
1 1 1 16 22 8  o 170.4767 1.920415  292.0412       6.547467  289.2673       9.211807  294.8733       9.307977  169.6590 2.714800  171.2944 2.716952  -1.635437      3.840829 
1 1 1 16 22 9  f 67.46773 1.332421  45.65623       1.797903  45.55159       2.543812  45.76067       2.541426  67.39016 1.887377  67.54530 1.881275  -0.1551437     2.664843 
1 1 1 16 22 10 o 73.36481 1.464409  54.17281       2.142095  53.07114       3.137202  55.13504       2.931962  72.64889 2.159153  74.08072 1.978897  -1.431831      2.928818 
1 1 1 16 22 11 o 67.73361 1.435322  46.27633       1.942877  45.02663       2.777199  47.47419       2.719012  66.82455 2.077978  68.64267 1.980555  -1.818123      2.870643 
1 1 1 16 22 12 o 42.03517 1.332615  17.68513       1.016606  18.04671       1.895759  17.53919       1.204428  42.27494 2.242178  41.79540 1.440862  0.4795418      2.665229 
1 1 1 16 22 13 o 19.56046 2.429688  4.521243       0.8408195 2.607526       1.385734  5.636362       1.057796  15.53237 4.311167  23.58855 2.242181  -8.056172      4.859376 
1 1 1 16 22 14 o 13.83733 2.986111  2.073217       0.8954602 2.039180       1.378621  2.098057       1.177721  13.79867 4.421172  13.87598 4.015055  -0.7730579E-01 5.972221 
1 1 1 16 22 15 f 21.94267 4.163972  6.100196       1.446338  3.943512       4.555994  6.341907       1.525235  19.22344 7.732554  24.66190 3.092291  -5.438457      8.327944 
1 1 1 16 22 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 16 22 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 16 23 0  o 30.78554 1.341884  9.502531       0.7331975 9.391719       0.8607246 9.795596       1.399750  30.54069 1.415661  31.03039 2.280026  0.000000       0.000000 
1 1 1 16 23 1  o 58.81399 0.8249452 34.50626       0.9614483 33.84905       1.270558  35.38680       1.470674  58.16316 1.092236  59.46482 1.236591  -1.301659      1.649890 
1 1 1 16 23 2  o 43.02129 1.164674  17.92866       0.7488492 17.63499       0.8176930 19.45564       1.864580  41.98396 0.9738160 44.05862 2.116022  -2.074669      2.329349 
1 1 1 16 23 3  o 85.19128 1.202742  72.81770       2.044251  75.03395       2.821281  70.36796       2.966174  86.56368 1.629599  83.81888 1.769395  2.744804       2.405483 
1 1 1 16 23 4  o 28.43177 2.051263  7.770260       1.085458  7.226285       1.294250  9.060189       1.993022  26.84380 2.410706  30.01974 3.319520  -3.175932      4.102526 
1 1 1 16 23 5  o 104.8255 1.415860  110.4204       2.948412  112.8331       3.971572  107.4581       4.400745  106.1193 1.871276  103.5317 2.125314  2.587669       2.831719 
1 1 1 16 23 6  f 72.28020 1.169207  52.40282       1.642966  52.65181       2.093644  52.00372       2.650692  72.51765 1.443541  72.04276 1.839666  0.4748917      2.338414 
1 1 1 16 23 7  o 60.44949 1.153014  36.20889       1.349582  35.08816       1.694839  38.15092       2.231025  59.19667 1.431532  61.70230 1.807894  -2.505630      2.306028 
1 1 1 16 23 8  o 53.98240 1.270922  29.07965       1.304003  28.78237       1.606670  29.65348       2.232166  53.60117 1.498727  54.36363 2.052995  -0.7624664     2.541844 
1 1 1 16 23 9  o 34.50929 1.977903  11.77268       1.337593  10.86268       1.702294  13.24125       2.162525  32.82517 2.592971  36.19341 2.987457  -3.368237      3.955806 
1 1 1 16 23 10 o 32.78571 1.927746  10.77654       1.240050  10.45452       1.594571  11.26927       1.972487  32.19941 2.476088  33.37201 2.955301  -1.172600      3.855492 
1 1 1 16 23 11 o 34.86648 2.488963  11.90899       1.456120  11.49309       1.645694  13.40866       3.124989  33.72099 2.440162  36.01197 4.338820  -2.290977      4.977926 
1 1 1 16 23 12 f 25.13247 3.942503  9.118427       0.9713600 3.331422       4.417006  9.412521       0.9957363 19.67644 7.715189  30.58849 1.627632  -10.91206      7.885006 
1 1 1 16 23 13 o 34.57616 1.478527  12.22571       0.9671085 11.82873       1.647097  12.43459       1.194741  34.06002 2.417933  35.09229 1.702284  -1.032272      2.957054 
1 1 1 16 23 14 o 35.40228 3.567016  15.27956       1.369441  12.23049       4.227646  15.63699       1.447485  31.54142 6.891778  39.26314 1.843314  -7.721720      7.134032 
1 1 1 16 23 15 o 17.85325 5.460898  -0.2699590     3.054827  -2.885890      3.444598  9.366442       6.611239  11.48650 5.474397  24.22000 9.450746  -12.73350      10.92180 
1 1 1 16 23 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 16 23 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 16 24 0  o 134.7881 1.797323  182.0497       4.839721  187.3478       6.949957  177.0617       6.743508  136.6925 2.544153  132.8838 2.539440  0.000000       0.000000 
1 1 1 16 24 1  o 159.2579 1.537118  253.2831       4.739008  250.5055       5.976274  257.9884       7.778300  158.1320 1.889647  160.3837 2.424904  -2.251633      3.074235 
1 1 1 16 24 2  o 170.2753 2.499785  292.3915       6.920514  292.8838       7.786594  290.5405       15.09882  170.9209 2.277835  169.6297 4.450524  1.291183       4.999569 
1 1 1 16 24 3  o 86.99576 1.555894  76.57911       2.563122  78.15755       3.170295  73.60032       4.355175  88.33687 1.794435  85.65466 2.542287  2.682213       3.111788 
1 1 1 16 24 4  o 81.89398 1.152194  67.43972       1.846962  68.53374       2.389463  65.81589       2.911106  82.73575 1.444033  81.05222 1.795821  1.683525       2.304388 
1 1 1 16 24 5  o 50.71369 1.125614  25.42973       1.097957  24.60864       1.365510  26.93152       1.846727  49.57970 1.377086  51.84768 1.780915  -2.267982      2.251227 
1 1 1 16 24 6  o 73.10854 1.148598  53.42035       1.632465  53.04169       2.074069  54.03686       2.646469  72.78288 1.424834  73.43419 1.801932  -0.6513062     2.297196 
1 1 1 16 24 7  o 66.74194 1.175823  44.91692       1.544123  46.30863       2.028299  42.99848       2.381392  67.99294 1.491552  65.49094 1.818108  2.501999       2.351647 
1 1 1 16 24 8  o 38.43883 1.505171  15.18747       1.081445  15.88842       1.330548  13.82307       1.856336  39.80783 1.671214  37.06983 2.503838  2.738003       3.010342 
1 1 1 16 24 9  o 25.83965 4.039307  7.659125       1.442241  5.957530       4.067153  7.903869       1.542478  23.69111 7.594126  27.98819 2.755587  -4.297077      8.078614 
1 1 1 16 24 10 o 38.85439 1.677750  15.08507       1.296126  13.26383       1.733675  17.39299       1.951617  36.22223 2.393109  41.48656 2.352108  -5.264336      3.355501 
1 1 1 16 24 11 f 37.72780 2.263579  14.40992       1.478785  14.30453       1.706291  14.72800       2.964161  37.63509 2.266888  37.82051 3.918721  -0.1854286     4.527157 
1 1 1 16 24 12 o 26.98197 1.581150  6.802124       0.7917380 8.912312       1.488640  5.969775       0.9349359 29.63565 2.511570  24.32829 1.921500  5.307360       3.162301 
1 1 1 16 24 13 o 26.92023 1.883026  8.171669       0.9080025 5.291655       1.484806  9.892085       1.147596  22.57488 3.288624  31.26557 1.835239  -8.690689      3.766052 
1 1 1 16 24 14 o 21.62253 4.965185  5.033863       1.990209  7.098737       4.997960  4.644741       2.169646  23.23432 8.381376  20.01074 5.325858  3.223579       9.930369 
1 1 1 16 24 15 f 18.50147 7.128729  4.363629       3.737007  4.363629       3.737007  ?              ?         18.50147 7.128729  ?        ?         ?              ?        
1 1 1 16 24 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 16 25 0  o 118.1497 1.609382  139.6583       3.788429  136.6116       5.138108  143.2878       5.607971  116.7479 2.202263  119.5514 2.347440  0.000000       0.000000 
1 1 1 16 25 1  o 129.5377 1.281197  169.2865       3.274779  176.3355       4.345686  160.0234       4.981655  132.7004 1.637405  126.3749 1.970982  6.325516       2.562395 
1 1 1 16 25 2  o 34.62167 0.8929706 11.90290       0.5799462 11.72979       0.7042688 12.26757       1.022191  34.23880 1.028466  35.00454 1.460083  -0.7657471     1.785941 
1 1 1 16 25 3  o 80.72034 1.128844  65.31614       1.794226  65.59647       2.343329  64.91891       2.789405  80.94082 1.447557  80.49987 1.732553  0.4409485      2.257689 
1 1 1 16 25 4  o 145.9781 1.704117  215.3835       4.809035  220.1766       6.104442  207.5426       7.807630  148.2008 2.059517  143.7554 2.715595  4.445374       3.408235 
1 1 1 16 25 5  f 78.00259 1.158748  61.27015       1.762657  62.45553       2.266829  59.45729       2.803319  78.97733 1.435114  77.02785 1.819679  1.949478       2.317495 
1 1 1 16 25 6  o 143.4062 1.924629  205.3333       5.488737  194.4145       7.310618  219.4395       8.309452  139.0918 2.627983  147.7205 2.812560  -8.628632      3.849258 
1 1 1 16 25 7  o 151.9715 1.795696  231.7933       5.189094  230.9841       6.407965  233.3347       8.844204  151.7083 2.111936  152.2346 2.904794  -0.5262909     3.591392 
1 1 1 16 25 8  f 82.39110 1.257597  67.93047       2.011109  67.25504       2.547115  69.04856       3.277190  81.88678 1.555266  82.89542 1.976702  -1.008636      2.515194 
1 1 1 16 25 9  o 45.77430 1.558855  21.09714       1.425672  22.38680       2.033040  19.84932       1.999781  47.15754 2.155583  44.39106 2.252460  2.766472       3.117710 
1 1 1 16 25 10 o 49.91383 1.861714  25.08995       1.706233  24.88608       2.039321  25.56568       3.115200  49.69827 2.051702  50.12939 3.107159  -0.4311218     3.723429 
1 1 1 16 25 11 o 33.79224 1.923254  11.42051       1.281359  10.58653       1.654870  12.66906       2.024830  32.30650 2.561202  35.27797 2.869822  -2.971470      3.846509 
1 1 1 16 25 12 o 15.42719 3.169896  2.741444       1.303581  4.351476       1.525483  -1.616752      2.509825  20.09142 3.936710  10.76295 4.969434  9.328479       6.339792 
1 1 1 16 25 13 o 16.54190 4.159422  2.309425       1.020304  3.563492       4.187720  2.230284       1.052006  18.79776 7.468295  14.28605 3.664388  4.511719       8.318844 
1 1 1 16 25 14 o 16.92895 4.732778  2.647866       2.470380  0.8137213      3.708456  4.111077       3.312301  15.07237 6.565395  18.78553 6.818528  -3.713159      9.465555 
1 1 1 16 25 15 o 17.70320 6.516185  4.145318       3.034251  4.145318       3.034251  ?              ?         17.70320 6.516185  ?        ?         ?              ?        
1 1 1 16 25 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 16 26 0  o 87.47157 1.558608  78.26578       2.577842  81.75572       3.211176  71.94027       4.323162  90.32377 1.779131  84.61938 2.559635  0.000000       0.000000 
1 1 1 16 26 1  o 59.80373 0.9051419 35.29995       1.029903  34.23344       1.264536  37.40129       1.774987  58.48908 1.081002  61.11837 1.452089  -2.629295      1.810284 
1 1 1 16 26 2  o 72.19850 0.9744406 52.02777       1.404278  54.60253       2.066850  49.82007       1.913861  73.85145 1.399330  70.54556 1.356471  3.305885       1.948881 
1 1 1 16 26 3  o 69.46701 1.079824  48.47118       1.495064  50.64489       2.061173  46.05777       2.171844  71.12038 1.449074  67.81365 1.601333  3.306725       2.159649 
1 1 1 16 26 4  o 107.1763 1.421597  115.4304       3.034496  118.4596       4.139367  111.9113       4.461573  108.7140 1.903787  105.6386 2.111716  3.075462       2.843194 
1 1 1 16 26 5  o 115.7806 1.839022  131.2303       3.475353  128.7846       3.896261  140.7504       7.687271  113.3648 1.718462  118.1964 3.251906  -4.831589      3.678044 
1 1 1 16 26 6  o 127.8487 1.633914  163.7730       4.113455  162.0539       5.353950  166.2497       6.426405  127.0772 2.106574  128.6203 2.498209  -1.543076      3.267828 
1 1 1 16 26 7  o 51.98749 1.190168  26.97265       1.205600  26.48590       1.533742  27.75970       1.950303  51.39587 1.492087  52.57911 1.854636  -1.183235      2.380336 
1 1 1 16 26 8  o 18.42243 2.676949  3.494999       0.9223635 3.443689       1.130519  3.597156       1.595160  18.45267 3.063293  18.39219 4.390951  0.6048775E-01  5.353898 
1 1 1 16 26 9  o 46.58047 1.807077  20.34130       1.275856  19.53773       1.392004  24.56270       3.190474  44.09606 1.578377  49.06488 3.251281  -4.968819      3.614153 
1 1 1 16 26 10 o 51.60765 1.491221  26.88621       1.536733  27.34698       2.125489  26.38155       2.224423  52.08539 2.040389  51.12992 2.175265  0.9554749      2.982443 
1 1 1 16 26 11 o 43.55914 1.640864  19.18199       1.417176  19.00166       1.880894  19.41879       2.155414  43.35638 2.169109  43.76189 2.462662  -0.4055061     3.281728 
1 1 1 16 26 12 o 18.66863 3.349352  3.949786       1.230674  4.189274       1.547718  3.538014       2.029449  19.58407 4.085247  17.75320 5.308803  1.830872       6.698703 
1 1 1 16 26 13 o 33.35167 3.757116  13.17248       2.004552  11.32814       4.032022  13.77800       2.310297  30.36176 6.808838  36.34157 3.178587  -5.979807      7.514233 
1 1 1 16 26 14 o 28.65686 4.313375  10.46588       2.382025  8.366319       3.812431  11.81038       3.050823  24.90787 7.229315  32.40586 4.707209  -7.497999      8.626749 
1 1 1 16 26 15 o 15.91084 6.123733  3.168473       2.755997  3.168473       2.755997  ?              ?         15.91084 6.123733  ?        ?         ?              ?        
1 1 1 16 26 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 16 27 0  o 109.3984 1.521392  120.0459       3.323091  121.5160       4.622751  118.4738       4.780331  110.0992 2.101065  108.6976 2.200924  0.000000       0.000000 
1 1 1 16 27 1  o 45.95726 1.031579  20.18236       0.8170701 19.31263       0.9320437 23.06962       1.698195  43.93067 1.060812  47.98385 1.769549  -4.053181      2.063159 
1 1 1 16 27 2  f 22.87348 1.245953  5.337227       0.5234097 5.491198       0.6313839 4.998933       0.9358865 23.41979 1.347971  22.32717 2.095847  1.092625       2.491906 
1 1 1 16 27 3  o 73.68494 1.111321  54.48082       1.627823  55.33703       2.194462  53.43329       2.427284  74.33672 1.476028  73.03315 1.661769  1.303574       2.222641 
1 1 1 16 27 4  o 120.9638 1.473747  146.9432       3.450851  147.3663       4.366355  146.2391       5.632345  121.2462 1.800616  120.6814 2.333560  0.5647430      2.947494 
1 1 1 16 27 5  o 132.4449 1.610785  172.9280       4.022199  166.8561       4.886593  185.6842       7.082794  128.9894 1.894184  135.9005 2.605875  -6.911133      3.221570 
1 1 1 16 27 6  o 74.27773 1.173293  55.38995       1.722112  55.63036       2.269550  55.06368       2.643972  74.48628 1.523468  74.06917 1.784800  0.4171143      2.346586 
1 1 1 16 27 7  f 63.16673 1.180040  39.94287       1.459548  39.60040       1.877723  40.46565       2.319931  62.84599 1.493909  63.48746 1.827078  -0.6414680     2.360080 
1 1 1 16 27 8  o 68.80204 1.518446  49.18950       1.910506  51.61525       2.311847  43.96463       3.392917  71.68033 1.612609  65.92375 2.573364  5.756577       3.036892 
1 1 1 16 27 9  o 50.15896 1.321031  25.97345       1.281269  28.48818       1.666329  22.33618       2.004021  53.25380 1.564517  47.06412 2.129033  6.189682       2.642062 
1 1 1 16 27 10 o 9.354144 2.853235  -0.6731963     0.8859902 -1.277225      1.027342  1.079970       1.750242  6.273605 2.989895  12.43468 4.860487  -6.161079      5.706470 
1 1 1 16 27 11 o 48.24030 1.494313  23.54383       1.440006  22.94144       1.979580  24.22083       2.098577  47.59575 2.079576  48.88485 2.146449  -1.289104      2.988626 
1 1 1 16 27 12 o 13.07907 4.013195  0.5866059      1.746726  -2.620738      4.139232  1.281510       1.926679  13.25322 6.210134  12.90493 5.084993  0.3482885      8.026389 
1 1 1 16 27 13 o 19.58196 4.614565  4.689596       2.296677  1.763991       3.900782  6.241872       2.841374  16.37147 6.918917  22.79246 6.107819  -6.420988      9.229131 
1 1 1 16 27 14 o 43.05216 3.164797  20.95167       2.652967  15.66054       3.667055  26.76223       3.842838  36.72923 4.992013  49.37510 3.891473  -12.64587      6.329594 
1 1 1 16 27 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 16 28 0  o 110.7302 1.852159  125.4725       3.944521  132.9249       5.036693  113.6513       6.343469  115.1380 2.189008  106.3224 2.988345  0.000000       0.000000 
1 1 1 16 28 1  o 86.73083 1.150610  76.11439       1.854969  77.45246       2.252512  73.29474       3.269820  87.95727 1.280458  85.50439 1.912077  2.452881       2.301220 
1 1 1 16 28 2  o 91.73176 1.047768  84.21577       1.910342  83.66554       2.558888  84.90854       2.871279  91.40167 1.399804  92.06184 1.559429  -0.6601715     2.095536 
1 1 1 16 28 3  o 58.62031 1.032806  34.25608       1.198186  33.32560       1.574503  35.53637       1.846887  57.68542 1.364732  59.55520 1.550567  -1.869785      2.065612 
1 1 1 16 28 4  o 61.59153 1.075168  37.94759       1.312117  37.57444       1.736967  38.44353       2.002448  61.24710 1.418000  61.93597 1.616547  -0.6888733     2.150337 
1 1 1 16 28 5  o 77.45924 1.170922  59.98993       1.778806  59.17763       2.293108  61.21725       2.818675  76.82645 1.492395  78.09205 1.804713  -1.265602      2.341844 
1 1 1 16 28 6  o 65.67258 1.133118  43.42973       1.471994  44.48657       1.956400  42.05087       2.234670  66.61298 1.468483  64.73219 1.726089  1.880798       2.266236 
1 1 1 16 28 7  o 81.58526 1.308086  66.97449       2.131895  68.40622       2.964040  65.43999       3.068588  82.50169 1.796351  80.66882 1.901966  1.832870       2.616171 
1 1 1 16 28 8  o 57.82374 1.541687  34.53428       1.521645  35.32864       1.756336  32.14349       3.046979  59.32123 1.480361  56.32625 2.704760  2.994976       3.083374 
1 1 1 16 28 9  o 57.67304 1.657990  32.86754       1.826271  31.20085       2.243713  36.13942       3.143676  55.63564 2.016435  59.71044 2.632434  -4.074795      3.315979 
1 1 1 16 28 10 o 81.82298 1.284738  67.31710       2.030576  66.88264       2.555959  68.06049       3.343435  81.54658 1.567178  82.09937 2.036212  -0.5527954     2.569476 
1 1 1 16 28 11 o 66.87518 1.301071  45.04238       1.645894  44.61657       2.018898  45.88622       2.842068  66.53035 1.517276  67.22001 2.114005  -0.6896591     2.602142 
1 1 1 16 28 12 o 32.80870 4.969018  14.34079       1.992126  11.52856       6.403646  14.64212       2.096137  27.96947 9.540160  37.64794 2.783867  -9.678467      9.938037 
1 1 1 16 28 13 o 35.27651 4.056564  16.01770       2.427361  10.97516       4.211789  18.52557       2.970266  28.86934 7.288953  41.68369 3.562864  -12.81435      8.113128 
1 1 1 16 28 14 o 9.575770 4.618209  -2.737429      2.640996  -2.737429      2.640996  ?              ?         9.575770 4.618209  ?        ?         ?              ?        
1 1 1 16 28 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 16 29 0  o 107.4772 1.514962  115.9624       3.250431  118.9843       4.537909  112.7783       4.658053  108.9267 2.084715  106.0276 2.198728  0.000000       0.000000 
1 1 1 16 29 1  o 93.14444 1.024716  86.84461       1.877058  86.58189       2.439997  87.22548       2.937937  92.98595 1.312025  93.30293 1.574407  -0.3169785     2.049431 
1 1 1 16 29 2  o 52.79705 0.9259849 28.02790       0.9376822 28.31978       1.173739  27.51299       1.558946  53.18943 1.103358  52.40467 1.487412  0.7847672      1.851970 
1 1 1 16 29 3  o 21.75813 1.775110  4.760127       0.7711480 4.385671       1.073697  5.159079       1.108260  20.87170 2.572135  22.64457 2.447077  -1.772865      3.550221 
1 1 1 16 29 4  o 33.72744 1.458342  11.39023       0.9728284 11.73041       1.500729  11.14367       1.277619  34.14819 2.197377  33.30668 1.917963  0.8415108      2.916684 
1 1 1 16 29 5  o 66.15475 1.113382  44.06649       1.460565  45.35595       1.959116  42.45306       2.191459  67.26254 1.456321  65.04697 1.684520  2.215569       2.226764 
1 1 1 16 29 6  o 12.06457 3.082772  1.174295       0.9696863 1.805214       1.444214  0.6563840      1.308496  13.56426 4.530615  10.56489 4.181802  2.999372       6.165545 
1 1 1 16 29 7  o 10.24165 2.765630  0.7605866      0.8024444 1.153874       0.9798368 -0.4040708E-01 1.398341  10.98440 3.731806  9.498900 4.082703  1.485497       5.531260 
1 1 1 16 29 8  o 54.11866 1.438846  29.27549       1.548006  31.72425       2.350808  27.40071       2.056930  56.08703 2.095679  52.15029 1.972117  3.936741       2.877693 
1 1 1 16 29 9  f 50.99446 1.231468  26.59068       1.221131  28.15740       1.581852  24.28006       1.921022  52.92862 1.494326  49.06031 1.957817  3.868313       2.462937 
1 1 1 16 29 10 o 16.08870 2.991588  2.667481       0.9123070 2.397551       1.086107  3.314323       1.681303  14.87938 3.668200  17.29801 4.726807  -2.418629      5.983176 
1 1 1 16 29 11 o 12.92776 3.705883  0.9170908      1.246624  0.6416914      1.398797  1.980253       2.748357  10.55131 4.267858  15.30420 6.059675  -4.752897      7.411766 
1 1 1 16 29 12 o 37.55059 3.117689  15.28761       2.314809  15.13309       3.528552  15.40436       3.067023  37.15363 4.748595  37.94754 4.041135  -0.7939072     6.235377 
1 1 1 16 29 13 o 16.69127 4.529238  3.245869       2.083585  2.672282       3.664584  3.519875       2.532826  16.37871 6.801369  17.00382 5.983089  -0.6251068     9.058475 
1 1 1 16 29 14 o 14.62671 5.852504  2.604158       2.590333  2.604158       2.590333  ?              ?         14.62671 5.852504  ?        ?         ?              ?        
1 1 1 16 29 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 16 30 0  o 50.82138 1.170114  26.06698       1.123904  26.31809       1.387262  25.58734       1.917241  51.21992 1.356327  50.42284 1.907104  0.000000       0.000000 
1 1 1 16 30 1  o 86.18860 0.9985679 74.73107       1.703474  76.45950       2.267215  72.49040       2.581401  87.35311 1.297730  85.02409 1.518041  2.329018       1.997136 
1 1 1 16 30 2  o 10.90394 2.138413  1.357776       0.4942466 1.684564       0.5807857 0.4997125      0.9411149 12.73277 2.369143  9.075124 3.560674  3.657642       4.276826 
1 1 1 16 30 3  o 46.07359 1.228983  21.33921       1.106165  21.14458       1.760297  21.46622       1.422001  45.88144 1.918311  46.26575 1.536775  -0.3843117     2.457965 
1 1 1 16 30 4  o 49.20683 1.352582  24.06678       1.186402  23.76690       1.387834  24.88081       2.286552  48.69159 1.425127  49.72208 2.299332  -1.030491      2.705165 
1 1 1 16 30 5  o 55.72537 1.395241  30.97391       1.488568  32.18563       2.518663  30.32345       1.845347  56.50800 2.228590  54.94275 1.679336  1.565254       2.790481 
1 1 1 16 30 6  o 72.14957 1.197573  52.21862       1.724294  57.33838       2.497557  47.55588       2.383480  75.53025 1.653349  68.76889 1.732964  6.761360       2.395147 
1 1 1 16 30 7  o 14.73994 3.021111  2.249851       0.9598889 1.631267       1.313442  2.958976       1.406284  12.87744 4.320630  16.60245 4.223814  -3.725014      6.042222 
1 1 1 16 30 8  o 49.26942 1.244247  24.16412       1.185176  23.39176       1.484931  25.51959       1.967170  48.23708 1.539201  50.30177 1.955368  -2.064686      2.488494 
1 1 1 16 30 9  o 41.92193 1.291914  17.54206       1.032583  17.12269       1.273022  18.34865       1.765496  41.24985 1.543063  42.59401 2.072469  -1.344158      2.583829 
1 1 1 16 30 10 o 52.97377 1.442875  28.44053       1.525631  27.91951       2.084593  29.04148       2.238786  52.47223 1.986377  53.47532 2.093289  -1.003082      2.885750 
1 1 1 16 30 11 o 14.59179 3.153248  2.349865       1.157817  3.637624       1.472396  0.2634861      1.874148  18.09435 4.154117  11.08923 4.745018  7.005118       6.306495 
1 1 1 16 30 12 o 10.12794 4.277544  0.3439138      1.489393  0.3439138      1.489393  ?              ?         10.12794 4.277544  ?        ?         ?              ?        
1 1 1 16 30 13 o 43.39007 2.962016  20.15993       2.454373  13.60715       3.123469  30.73669       3.968265  34.19728 4.566839  52.58286 3.773345  -18.38558      5.924031 
1 1 1 16 30 14 o 16.00995 6.063965  3.465837       2.668154  3.465837       2.668154  ?              ?         16.00995 6.063965  ?        ?         ?              ?        
1 1 1 16 31 0  o 18.87006 3.597769  6.465435       1.417254  8.008961       1.567595  -0.4434872     3.316515  27.79787 2.874738  9.942247 6.596335  0.000000       0.000000 
1 1 1 16 31 1  o 10.16940 2.277106  0.9293374      0.5459620 0.4308022      0.7308867 1.558679       0.8211933 8.138332 3.149136  12.20046 3.289953  -4.062125      4.554212 
1 1 1 16 31 2  o 49.07334 0.8568279 24.21200       0.8231153 24.56012       1.064562  23.69451       1.297948  49.52296 1.074816  48.62372 1.334686  0.8992424      1.713656 
1 1 1 16 31 3  o 25.22652 1.462413  6.478289       0.7280703 5.801048       1.084933  7.033157       0.9820336 23.99795 2.260470  26.45510 1.856039  -2.457144      2.924825 
1 1 1 16 31 4  o 11.48346 2.959293  1.152622       0.8331122 1.280589       0.9805219 0.8203991      1.579876  11.37613 3.733107  11.59079 4.592773  -0.2146568     5.918586 
1 1 1 16 31 5  o 33.15195 1.306071  10.96086       0.8491598 10.58271       1.089796  11.54526       1.354784  32.44823 1.679284  33.85568 2.000823  -1.407452      2.612142 
1 1 1 16 31 6  f 48.95045 1.316148  23.98924       1.280896  25.28793       1.938490  22.98277       1.706523  50.10696 1.934352  47.79394 1.785292  2.313023       2.632297 
1 1 1 16 31 7  o 36.81526 1.331329  13.16666       0.9527118 11.72378       1.189989  15.74259       1.589994  34.12731 1.743456  39.50322 2.012487  -5.375908      2.662657 
1 1 1 16 31 8  o 26.48530 1.828154  7.078149       0.9071965 6.986099       1.101723  7.272008       1.598834  26.29204 2.095164  26.67856 2.996477  -0.3865223     3.656308 
1 1 1 16 31 9  o 13.64971 2.942014  1.547046       0.8423726 0.8704277      0.9923490 3.291900       1.593574  10.07785 3.723946  17.22157 4.555658  -7.143716      5.884029 
1 1 1 16 31 10 o 29.04541 2.009373  8.933726       1.118634  9.632102       1.431018  7.836501       1.793694  30.69445 2.331069  27.39637 3.273598  3.298082       4.018747 
1 1 1 16 31 11 o 12.49129 3.616078  0.5622028      1.343185  -0.1095090     1.595786  2.194591       2.487683  9.794347 4.286152  15.18824 5.825202  -5.393895      7.232156 
1 1 1 16 31 12 o 41.98312 2.081128  17.49121       1.566849  16.20609       1.820128  21.16900       3.079101  39.60496 2.297853  44.36128 3.470482  -4.756321      4.162256 
1 1 1 16 31 13 o 11.14029 3.655040  -0.8108044     1.966406  -1.241125      2.811621  -0.3987808     2.751199  10.84176 5.086990  11.43881 5.249743  -0.5970507     7.310080 
1 1 1 16 31 14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 16 32 0  o 60.22147 1.194507  35.99172       1.347110  35.17726       1.633425  37.72367       2.381954  59.21439 1.380915  61.22854 1.949478  0.000000       0.000000 
1 1 1 16 32 1  o 36.90334 0.8948585 13.60632       0.6515196 13.35751       0.8504260 13.95984       1.013707  36.50437 1.164828  37.30231 1.358773  -0.7979431     1.789717 
1 1 1 16 32 2  o 27.92099 1.008186  8.014280       0.5459672 8.788915       0.7132173 6.917867       0.8485168 29.60529 1.204544  26.23668 1.617043  3.368603       2.016371 
1 1 1 16 32 3  o 19.80325 2.236515  4.204325       0.8290000 4.829160       1.090870  3.350211       1.275406  21.84817 2.496480  17.75834 3.711548  4.089834       4.473030 
1 1 1 16 32 4  o 28.18393 1.365954  7.925082       0.7640465 7.453428       1.008594  8.560236       1.170427  27.21634 1.852919  29.15152 2.007489  -1.935171      2.731908 
1 1 1 16 32 5  o 15.72128 2.758678  2.737684       0.8840256 1.781560       1.350604  3.454345       1.169305  13.32652 4.381329  18.11604 3.353382  -4.789513      5.517355 
1 1 1 16 32 6  o 78.83546 1.188972  62.45064       1.848363  62.02934       2.416312  63.04488       2.869740  78.55511 1.537972  79.11581 1.813632  -0.5606995     2.377945 
1 1 1 16 32 7  o 43.71558 1.535728  20.29797       1.178069  21.52804       1.394079  17.22536       2.203300  46.27449 1.506315  41.15666 2.676724  5.117832       3.071455 
1 1 1 16 32 8  o 45.17487 1.261960  20.99680       1.090690  22.01172       1.376572  19.28509       1.787718  46.74492 1.472429  43.60481 2.049909  3.140102       2.523920 
1 1 1 16 32 9  o 10.07034 2.968352  0.2544555      0.9914864 -0.2111596     1.300161  0.9015260      1.532708  8.745846 3.847739  11.39484 4.520992  -2.648993      5.936705 
1 1 1 16 32 10 o 50.43986 1.871504  26.76151       1.681336  27.51105       1.990084  24.89227       3.142723  52.04892 1.911744  48.83080 3.217972  3.218117       3.743008 
1 1 1 16 32 11 o 13.73135 3.671977  1.886432       1.316500  2.120512       1.533926  1.231817       2.565162  13.87961 4.669217  13.58309 5.668517  0.2965288      7.343955 
1 1 1 16 32 12 o 14.60734 4.265885  2.124094       1.979145  2.793365       3.182978  1.702239       2.527051  15.58272 6.389708  13.63195 5.653559  1.950771       8.531770 
1 1 1 16 32 13 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 16 33 0  o 6.809658 3.112185  -0.1124249     0.7610201 -0.3920376     0.8551635 0.9518868      1.668419  4.634251 3.156585  8.985065 5.364582  0.000000       0.000000 
1 1 1 16 33 1  o 42.91147 1.042595  18.56220       0.8733252 18.84718       1.123930  18.12794       1.387408  43.34784 1.296408  42.47510 1.633201  0.8727379      2.085191 
1 1 1 16 33 2  o 56.15070 0.9050803 31.07564       1.004577  28.23405       1.305025  35.20821       1.573797  53.06153 1.229728  59.23986 1.328326  -6.178333      1.810161 
1 1 1 16 33 3  o 33.20300 1.492835  10.81865       0.8983595 11.83290       1.706129  10.42957       1.056713  34.19456 2.494738  32.21145 1.640275  1.983105       2.985669 
1 1 1 16 33 4  o 16.86800 2.195928  2.958615       0.7087541 2.748585       0.9397166 3.235722       1.079397  16.18468 3.015494  17.55133 3.192991  -1.366646      4.391855 
1 1 1 16 33 5  o 7.593406 2.369166  -0.3189622     0.7189033 0.8564211E-01  0.9444438 -0.8763586     1.108518  8.064066 3.406082  7.122745 3.293994  0.9413209      4.738332 
1 1 1 16 33 6  o 30.61434 1.437100  9.309361       0.8573747 8.811779       1.083484  10.14284       1.402287  29.56610 1.832308  31.66258 2.214423  -2.096478      2.874199 
1 1 1 16 33 7  o 33.76540 1.378458  11.27966       0.9061942 10.45889       1.139878  12.68933       1.493842  32.17171 1.771553  35.35908 2.112389  -3.187363      2.756916 
1 1 1 16 33 8  o 20.24790 2.530422  4.458941       0.9780958 5.037085       1.309345  3.728989       1.471238  22.08314 2.964582  18.41266 4.101635  3.670475       5.060845 
1 1 1 16 33 9  o 42.17085 1.774962  18.69431       1.397190  19.58182       1.720425  16.97503       2.394534  43.89214 1.959833  40.44955 2.959902  3.442585       3.549925 
1 1 1 16 33 10 o 45.72060 2.021531  21.31495       1.848512  21.31495       1.848512  ?              ?         45.72060 2.021531  ?        ?         ?              ?        
1 1 1 16 33 11 o 47.52520 3.193910  0.000000       0.000000  ?              ?         24.11529       3.035824  ?        ?         47.52520 3.193910  ?              ?        
1 1 1 16 33 12 o 14.90643 4.013376  2.499063       1.927523  -0.6249464     2.931952  4.877015       2.558009  11.37803 5.298295  18.43483 6.029662  -7.056793      8.026752 
1 1 1 16 33 13 o 10.27278 4.967642  -2.511392      3.120640  -2.511392      3.120640  ?              ?         10.27278 4.967642  ?        ?         ?              ?        
1 1 1 16 34 0  o 92.19176 1.839548  85.37372       3.388812  85.37372       3.388812  85.37372       3.388812  92.19176 1.839548  92.19176 1.839548  0.000000       0.000000 
1 1 1 16 34 1  o 65.20192 0.9115679 42.76927       1.180815  43.76213       1.591742  41.55418       1.760890  66.05914 1.204786  64.34470 1.368326  1.714447       1.823136 
1 1 1 16 34 2  o 42.65026 0.8988847 18.53411       0.7489176 19.80365       0.9808916 16.75962       1.159675  44.44602 1.103464  40.85450 1.419275  3.591522       1.797769 
1 1 1 16 34 3  o 13.34918 2.823098  1.924193       0.7843633 2.126305       0.9232866 1.400044       1.486849  14.13413 3.319164  12.56424 4.567568  1.569883       5.646195 
1 1 1 16 34 4  o 32.25275 1.339061  10.43096       0.8613588 9.526586       1.171587  11.49487       1.270735  30.73781 1.905776  33.76769 1.881584  -3.029886      2.678123 
1 1 1 16 34 5  o 9.032942 2.565485  0.3504133      0.7363718 0.8350863      0.9873886 -0.2569710     1.105339  10.02911 3.712889  8.036775 3.541371  1.992335       5.130970 
1 1 1 16 34 6  o 45.42361 1.167963  21.08055       1.034121  22.09865       1.340756  19.58545       1.624759  46.84625 1.431018  44.00097 1.846276  2.845284       2.335926 
1 1 1 16 34 7  o 56.34373 1.247444  32.08294       1.405054  30.94220       1.953647  33.30517       2.022221  55.30649 1.766201  57.38097 1.762100  -2.074478      2.494888 
1 1 1 16 34 8  o 44.13927 1.384673  19.74187       1.220358  18.77262       1.668484  20.85691       1.789563  42.98400 1.940820  45.29454 1.975473  -2.310543      2.769346 
1 1 1 16 34 9  o 28.47813 2.223768  8.481385       1.110237  8.501145       1.294409  8.426389       2.159482  28.83544 2.244476  28.12082 3.839650  0.7146149      4.447536 
1 1 1 16 34 10 o 38.42921 3.175087  0.000000       0.000000  ?              ?         15.68198       2.440322  ?        ?         38.42921 3.175087  ?              ?        
1 1 1 16 34 11 o 15.42055 4.151337  2.866443       1.746957  3.130690       2.777978  2.693583       2.246835  15.86169 6.139103  14.97941 5.589794  0.8822756      8.302673 
1 1 1 16 34 12 o 17.29520 4.043567  4.038883       1.920913  0.8511990      2.930612  6.440038       2.543494  12.79609 5.685787  21.79431 5.750962  -8.998220      8.087134 
1 1 1 16 35 0  o 58.26861 1.372069  34.04271       1.424414  33.83844       1.671598  34.58427       2.721801  58.04850 1.441802  58.48873 2.334846  0.000000       0.000000 
1 1 1 16 35 1  o 20.41930 3.911885  4.178033       0.8169611 4.232589       4.074307  4.175747       0.8338971 20.50143 7.550373  20.33717 2.050179  0.1642532      7.823770 
1 1 1 16 35 2  o 54.39927 0.8900666 29.80470       0.9498146 30.25001       1.233839  29.15698       1.488085  54.91996 1.123306  53.87857 1.380962  1.041389       1.780133 
1 1 1 16 35 3  o 98.61336 1.124634  97.76652       2.212215  99.08069       3.258467  96.64287       3.013019  99.20712 1.642255  98.01959 1.536947  1.187523       2.249268 
1 1 1 16 35 4  f 44.07355 1.097579  19.60179       0.9645171 20.07618       1.323117  19.06382       1.408996  44.65790 1.481392  43.48921 1.619938  1.168690       2.195158 
1 1 1 16 35 5  o 42.81033 1.126016  18.56374       0.9567925 19.18464       1.289633  17.80354       1.426987  43.63570 1.477726  41.98496 1.699403  1.650745       2.252031 
1 1 1 16 35 6  o 46.25002 1.276288  21.66949       1.179625  21.18919       1.690056  22.12576       1.647251  45.73645 1.847603  46.76360 1.761253  -1.027157      2.552577 
1 1 1 16 35 7  o 37.69445 1.459038  14.46006       1.099634  13.98721       1.539200  14.95297       1.571538  37.06103 2.076575  38.32788 2.050124  -1.266846      2.918077 
1 1 1 16 35 8  o 40.15143 1.646992  16.45933       1.274674  16.34542       1.600707  16.65675       2.107331  40.08441 1.996670  40.21844 2.619856  -0.1340332     3.293985 
1 1 1 16 35 9  o 38.34373 2.015895  15.94904       1.414991  16.96313       1.726349  13.87312       2.469989  40.65517 2.123161  36.03230 3.427466  4.622875       4.031791 
1 1 1 16 35 10 o 13.58515 3.935825  1.187253       1.678379  3.475742       2.855057  -0.2123937E-01 2.074733  16.46113 6.261636  10.70917 4.770196  5.751964       7.871649 
1 1 1 16 35 11 o 34.09669 3.527881  16.01088       2.019309  7.705945       3.025993  22.67836       2.711319  22.66805 6.396594  45.52533 2.977814  -22.85728      7.055763 
1 1 1 16 35 12 o 13.26092 3.938787  1.147689       1.756533  4.098297       2.980448  -0.4225702     2.174260  16.40861 6.357215  10.11323 4.652095  6.295384       7.877574 
1 1 1 16 36 0  o 43.41142 1.385417  19.16859       1.170053  19.57071       1.512296  18.56893       1.846788  44.04226 1.722595  42.78059 2.170297  0.000000       0.000000 
1 1 1 16 36 1  o 55.27601 0.8775420 30.86409       0.9627823 32.31724       1.303464  29.11943       1.428234  56.73407 1.148749  53.81796 1.326912  2.916111       1.755084 
1 1 1 16 36 2  o 52.63893 0.8885050 27.83035       0.9084810 27.75786       1.154144  27.94843       1.472976  52.58126 1.097486  52.69660 1.397601  -0.1153374     1.777010 
1 1 1 16 36 3  o 22.31978 1.567585  5.040298       0.6975575 5.628606       1.025311  4.533346       0.9517789 23.53249 2.178499  21.10707 2.254645  2.425426       3.135169 
1 1 1 16 36 4  o 30.83612 1.423571  9.367077       0.8337942 10.53520       1.458593  8.800085       1.016199  32.16343 2.267471  29.50881 1.721858  2.654623       2.847142 
1 1 1 16 36 5  o 23.90752 1.823596  5.886318       0.8676029 5.635382       1.274964  6.102734       1.184028  23.39553 2.724802  24.41952 2.424348  -1.023987      3.647192 
1 1 1 16 36 6  o 33.52959 2.003081  12.17354       1.232465  13.24619       1.516896  10.09002       2.114103  36.05574 2.103544  31.00345 3.409464  5.052290       4.006163 
1 1 1 16 36 7  o 33.35617 1.747861  11.29642       1.119908  10.98013       1.393090  11.87425       1.882954  32.81667 2.122534  33.89567 2.777574  -1.078999      3.495721 
1 1 1 16 36 8  o 54.51849 2.565387  0.000000       0.000000  ?              ?         30.83326       2.797220  ?        ?         54.51849 2.565387  ?              ?        
1 1 1 16 36 9  o 18.30139 4.274332  4.299045       1.750445  4.518126       3.118767  4.198293       2.114989  18.31649 6.619471  18.28629 5.409460  0.3020477E-01  8.548663 
1 1 1 16 36 10 o 17.00964 5.473518  0.000000       0.000000  ?              ?         3.926080       2.111359  ?        ?         17.00964 5.473518  ?              ?        
1 1 1 16 36 11 o 13.50460 3.975657  2.007932       1.754509  1.800558       2.868022  2.131952       2.217944  13.50975 5.827434  13.49945 5.409658  0.1030159E-01  7.951313 
1 1 1 16 37 0  o 11.96851 2.931496  2.278957       0.7272782 2.694349       0.8202329 0.7515520      1.572843  15.61037 2.914968  8.326656 5.087007  0.000000       0.000000 
1 1 1 16 37 1  o 16.16983 1.957634  2.786338       0.5614156 2.869916       0.6739642 2.596877       1.014731  16.81966 2.003501  15.52001 3.363824  1.299653       3.915269 
1 1 1 16 37 2  o 26.42346 1.719132  8.086866       0.6904135 8.761457       0.7802932 5.654262       1.481744  29.50352 1.322373  23.34340 3.173797  6.160114       3.438263 
1 1 1 16 37 3  o 18.88847 2.161047  3.378376       0.7635527 4.659922       1.419067  2.856158       0.9058617 21.11925 3.359652  16.65768 2.719051  4.461565       4.322094 
1 1 1 16 37 4  o 12.25350 2.741342  1.376420       0.7522139 2.419136       1.266424  0.8080261      0.9350200 14.79140 4.126606  9.715605 3.609840  5.075795       5.482684 
1 1 1 16 37 5  o 55.25836 1.464349  30.74845       1.591850  29.28591       2.052376  32.95671       2.521908  53.70096 1.910931  56.81577 2.219374  -3.114807      2.928699 
1 1 1 16 37 6  o 24.94435 2.197655  6.746177       1.048870  8.082956       1.403100  5.053005       1.579100  28.03999 2.501963  21.84871 3.613714  6.191280       4.395309 
1 1 1 16 37 7  o 15.61494 2.756940  2.931434       0.9667205 4.137729       1.232299  1.001096       1.558856  19.79929 3.111979  11.43059 4.551754  8.368696       5.513880 
1 1 1 16 37 8  o 50.92624 2.571461  29.58033       2.340364  15.42175       3.278617  44.29020       3.341838  36.79059 4.455782  65.06188 2.568200  -28.27129      5.142922 
1 1 1 16 37 9  o 13.17111 5.777792  1.083956       2.914193  1.083956       2.914193  ?              ?         13.17111 5.777792  ?        ?         ?              ?        
1 1 1 16 37 10 o 24.29827 3.804130  8.098034       1.752219  6.368200       3.056367  8.944945       2.138562  20.57851 6.581844  28.01803 3.816404  -7.439520      7.608259 
1 1 1 16 38 0  o 7.592038 3.714169  -0.7776886E-01 0.7505527 -0.1233602     0.7729454 0.6750612      3.140913  4.773505 3.173612  10.41057 6.716279  0.000000       0.000000 
1 1 1 16 38 1  o 7.261338 2.184501  0.6148233E-01  0.5512348 0.1553228      0.7180116 -0.7322215E-01 0.8602552 7.218377 3.004841  7.304300 3.171611  -0.8592272E-01 4.369002 
1 1 1 16 38 2  o 25.27327 1.698917  6.855752       0.8026073 5.528340       1.319605  7.635105       1.011133  23.11328 2.854648  27.43326 1.842896  -4.319986      3.397835 
1 1 1 16 38 3  o 36.17725 1.366806  13.32309       0.9596527 13.18008       1.552181  13.41157       1.220974  35.94979 2.158818  36.40472 1.676945  -0.4549370     2.733613 
1 1 1 16 38 4  o 69.63924 2.262507  0.000000       0.000000  ?              ?         49.56254       3.151186  ?        ?         69.63924 2.262507  ?              ?        
1 1 1 16 38 5  o 42.17238 1.543413  18.10746       1.273829  17.75526       1.634108  18.65294       2.033668  41.74673 1.957168  42.59803 2.387045  -0.8512955     3.086825 
1 1 1 16 38 6  o 22.89004 2.372276  5.769157       1.029553  6.801370       1.409238  4.587562       1.507766  25.50444 2.762730  20.27564 3.857213  5.228792       4.744552 
1 1 1 16 38 7  o 27.45342 3.455314  12.24342       1.695881  2.762421       3.179460  16.01331       2.004891  15.80406 6.417526  39.10279 2.563617  -23.29874      6.910628 
1 1 1 16 38 8  o 12.09222 3.475980  1.050563       1.473234  -1.929046      2.696061  2.319018       1.759088  10.19220 4.850919  13.99225 4.979791  -3.800044      6.951959 
1 1 1 16 38 9  o 28.17160 3.525872  10.85538       1.853841  4.717477       2.733709  16.08136       2.522469  18.13349 6.231506  38.20972 3.300821  -20.07622      7.051744 
1 1 1 16 38 10 o 13.71589 3.845835  2.292358       1.696865  0.2964794      2.917074  3.313116       2.086132  11.92691 5.445238  15.50487 5.432419  -3.577968      7.691670 
1 1 1 16 39 0  o 13.53281 3.911071  2.436369       0.7923989 2.426635       0.8294060 2.538208       2.682684  14.46213 3.295835  12.60349 7.093897  0.000000       0.000000 
1 1 1 16 39 1  o 12.85141 2.722294  1.440879       0.6692633 2.684166       1.397766  1.071061       0.7623292 15.50614 4.338348  10.19668 3.289723  5.309465       5.444588 
1 1 1 16 39 2  o 24.40687 1.865458  6.525934       0.8438540 4.874690       1.368738  7.538403       1.071779  21.59466 3.169158  27.21908 1.968801  -5.624422      3.730917 
1 1 1 16 39 3  o 29.88249 1.698831  9.131018       1.012319  9.993943       1.500419  8.409989       1.371520  31.16930 2.406886  28.59568 2.398125  2.573624       3.397662 
1 1 1 16 39 4  o 22.19365 2.231732  5.208775       0.9895182 5.328183       1.379140  5.082088       1.420559  22.48943 3.066195  21.89786 3.243603  0.5915756      4.463465 
1 1 1 16 39 5  o 38.90013 4.908183  17.44113       3.818579  17.44113       3.818579  ?              ?         38.90013 4.908183  ?        ?         ?              ?        
1 1 1 16 39 6  o 10.56582 4.298344  0.000000       0.000000  ?              ?         0.8069245      1.428986  ?        ?         10.56582 4.298344  ?              ?        
1 1 1 16 39 7  o 11.40647 3.588932  -0.2026560     1.344953  2.322896       2.939303  -0.8714798     1.512593  14.59369 6.077618  8.219254 3.818939  6.374438       7.177864 
1 1 1 16 39 8  o 32.44172 3.306596  14.44241       1.734481  7.284654       2.827001  18.76337       2.196483  22.88400 6.074260  41.99944 2.614895  -19.11544      6.613192 
1 1 1 16 39 9  o 14.54277 3.687820  2.330925       1.667332  -0.8597444     2.480450  4.960927       2.251997  10.28236 4.816142  18.80318 5.586131  -8.520820      7.375641 
1 1 1 16 40 0  o 9.282129 6.076029  0.3345082      2.695451  0.3345082      2.695451  0.3345082      2.695451  9.282129 6.076029  9.282129 6.076029  0.000000       0.000000 
1 1 1 16 40 1  o 26.52518 6.203041  8.850982       3.235286  8.850982       3.235286  ?              ?         26.52518 6.203041  ?        ?         ?              ?        
1 1 1 16 40 2  o 15.73296 3.629128  0.000000       0.000000  ?              ?         2.764830       1.119462  ?        ?         15.73296 3.629128  ?              ?        
1 1 1 16 40 3  o 36.52536 3.203727  18.14036       1.556084  10.34898       3.386576  20.22558       1.751982  28.62692 6.096483  44.42381 1.971895  -15.79688      6.407454 
1 1 1 16 40 4  o 13.05438 3.524656  1.804210       1.194829  0.9778548E-01  2.888450  2.156478       1.312375  12.43481 5.581122  13.67396 4.306259  -1.239143      7.049311 
1 1 1 16 40 5  o 22.75001 3.136806  8.364430       1.483529  0.8108671      2.825787  11.23852       1.743065  12.90582 5.675255  32.59419 2.673889  -19.68837      6.273611 
1 1 1 16 40 6  o 17.36105 3.768101  4.091071       1.369065  3.867282       2.720964  4.166932       1.584205  16.34404 6.140960  18.37806 4.368404  -2.034023      7.536202 
1 1 1 16 40 7  o 13.94519 3.498663  2.444069       1.384302  -0.4471491     2.769083  3.407364       1.598363  11.35664 5.234492  16.53374 4.643561  -5.177102      6.997325 
1 1 1 16 40 8  o 18.93269 6.532440  5.693944       3.006711  5.693944       3.006711  ?              ?         18.93269 6.532440  ?        ?         ?              ?        
1 1 1 16 41 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 16 41 1  o 20.26629 5.839879  5.390569       2.496600  5.390569       2.496600  ?              ?         20.26629 5.839879  ?        ?         ?              ?        
1 1 1 16 41 2  o 39.88737 2.463287  20.13369       1.595090  11.42973       2.823133  24.21524       1.933241  31.33836 4.504277  48.43638 1.995650  -17.09802      4.926574 
1 1 1 16 41 3  o 16.98744 3.478305  3.560344       1.123434  3.310886       2.507720  3.622980       1.256583  16.12272 5.924919  17.85217 3.645511  -1.729446      6.956609 
1 1 1 16 41 4  o 25.53590 3.245363  8.518558       1.306399  6.520722       2.670493  9.147083       1.497866  21.70554 5.968703  29.36627 2.550318  -7.660732      6.490727 
1 1 1 16 41 5  o 10.92705 3.187133  0.7566361      1.277999  -3.355678      2.758941  1.880095       1.442042  9.223114 4.507168  12.63099 4.507404  -3.407873      6.374265 
1 1 1 16 41 6  o 14.30835 3.213302  2.656516       1.371993  -2.214677      2.750122  4.270610       1.583065  9.907314 4.761995  18.70938 4.315628  -8.802071      6.426604 
1 1 1 16 41 7  o 26.18961 3.281291  10.71530       1.573859  3.455021       2.656566  14.64166       1.953615  15.51597 6.003830  36.86325 2.649813  -21.34729      6.562582 
1 1 1 16 42 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 16 42 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 16 42 2  o 12.28092 5.389066  1.079402       2.536972  1.079402       2.536972  ?              ?         12.28092 5.389066  ?        ?         ?              ?        
1 1 1 16 42 3  o 25.81081 5.310526  8.619883       2.647449  8.619883       2.647449  ?              ?         25.81081 5.310526  ?        ?         ?              ?        
1 1 1 16 42 4  o 21.83016 6.261634  6.869008       2.876735  6.869008       2.876735  ?              ?         21.83016 6.261634  ?        ?         ?              ?        
1 1 1 16 42 5  o 22.68598 3.261689  0.000000       0.000000  ?              ?         5.736881       1.479892  ?        ?         22.68598 3.261689  ?              ?        
1 1 1 16 43 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 16 43 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 16 43 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 16 43 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 17 0  1  o 335.4771 6.111882  1131.105       40.94662  1136.042       58.15207  1126.251       57.66552  336.2011 8.661143  334.7531 8.625833  0.000000       0.000000 
1 1 1 17 0  2  o 267.9070 3.992369  722.1431       18.57227  714.9653       36.82325  724.5919       21.50833  266.8217 6.910618  268.9922 3.999926  0.000000       0.000000 
1 1 1 17 0  3  o 186.9627 2.444287  349.9564       9.129146  356.5521       13.13885  343.7999       12.69378  188.6641 3.484727  185.2613 3.428533  0.000000       0.000000 
1 1 1 17 0  4  f 4.606591 2.281990  -0.8713150     0.7277322 -1.173656      1.133154  -0.6590815     0.9493958 4.618510 3.265306  4.594673 3.188680  0.000000       0.000000 
1 1 1 17 0  5  o 80.86072 1.793758  64.31550       2.518118  68.24712       5.068821  63.02726       2.901481  82.40625 3.084928  79.31519 1.831253  0.000000       0.000000 
1 1 1 17 0  6  o 17.86080 2.470127  3.465403       0.7761198 4.386496       1.155858  2.709138       1.047346  20.64160 2.860433  15.08000 4.027906  0.000000       0.000000 
1 1 1 17 0  7  o 122.4803 2.299168  150.4046       5.619229  147.3998       7.772559  153.6949       8.133289  121.2023 3.211433  123.7584 3.291108  0.000000       0.000000 
1 1 1 17 0  8  o 158.9820 2.566329  254.0258       7.802206  252.3059       13.05803  254.9807       9.730050  158.4807 4.125948  159.4833 3.052989  0.000000       0.000000 
1 1 1 17 0  9  o 153.8070 2.106584  237.0485       6.471771  243.1083       9.326453  231.4208       8.987867  155.7008 2.997470  151.9131 2.960735  0.000000       0.000000 
1 1 1 17 0  10 o 117.7495 1.747308  138.8399       4.101680  136.4058       5.595201  141.6676       6.030535  116.6428 2.400701  118.8562 2.539485  0.000000       0.000000 
1 1 1 17 0  11 o 35.31536 2.058272  12.61122       1.443479  12.61122       1.443479  12.61122       1.443479  35.31536 2.058272  35.31536 2.058272  0.000000       0.000000 
1 1 1 17 0  12 o 71.54792 1.596647  49.65334       2.159042  46.25272       2.618958  56.86696       3.814408  67.88830 1.932330  75.20754 2.542289  0.000000       0.000000 
1 1 1 17 0  13 o 16.90957 4.095881  4.973863       1.486391  5.695379       1.528567  -7.562359      6.371545  23.38149 3.386374  10.43766 7.459051  0.000000       0.000000 
1 1 1 17 0  14 o 75.56004 2.719256  60.44290       3.758120  51.45388       6.478552  65.00177       4.613709  70.84783 4.612164  80.27226 2.881902  0.000000       0.000000 
1 1 1 17 0  15 o 72.22360 1.896927  50.07897       2.501687  46.51514       2.944788  59.32092       4.742176  67.95206 2.171688  76.49516 3.110803  0.000000       0.000000 
1 1 1 17 0  16 o 13.94086 5.149368  2.719611       1.490240  2.720182       1.592563  2.715591       4.225649  13.65722 5.789553  14.22449 8.517337  0.000000       0.000000 
1 1 1 17 0  17 o 10.70872 4.716987  1.264040       1.592596  1.323323       1.733579  0.9433888      4.031749  9.668232 5.602683  11.74921 7.590112  0.000000       0.000000 
1 1 1 17 0  18 o 13.12469 5.196683  2.762896       1.837186  2.943792       2.024305  1.917884       4.375150  13.48873 6.509652  12.76066 8.102254  0.000000       0.000000 
1 1 1 17 0  19 o 8.600568 5.871664  -0.5648937     2.982028  -0.5648937     2.982028  -0.5648937     2.982028  8.600568 5.871664  8.600568 5.871664  0.000000       0.000000 
1 1 1 17 1  0  o 400.7961 5.926926  1609.688       47.48652  1609.688       47.48652  1609.688       47.48652  400.7961 5.926926  400.7961 5.926926  0.000000       0.000000 
1 1 1 17 1  1  o 149.3921 1.725210  223.1267       4.871624  222.7905       5.979074  223.7907       8.402656  149.2368 2.003217  149.5474 2.809362  -0.3105621     3.450420 
1 1 1 17 1  2  o 147.3086 1.609640  217.0755       4.741899  219.4392       6.758331  214.7835       6.654980  148.0982 2.281707  146.5190 2.271029  1.579147       3.219279 
1 1 1 17 1  3  o 189.1620 2.017548  358.0677       7.631476  362.6035       10.91966  353.7373       10.66975  190.3317 2.868587  187.9922 2.837818  2.339447       4.035096 
1 1 1 17 1  4  o 158.9117 1.612175  252.3580       5.057118  254.8004       7.825588  250.6065       6.626689  159.5626 2.452199  158.2607 2.093599  1.301941       3.224351 
1 1 1 17 1  5  o 147.0594 1.504243  216.3390       4.380602  215.7832       5.798346  217.0781       6.686327  146.8472 1.974278  147.2715 2.270068  -0.4243164     3.008485 
1 1 1 17 1  6  o 148.1870 1.930176  219.7980       5.718307  216.3091       7.954300  223.5297       8.226377  146.9724 2.706052  149.4017 2.753107  -2.429260      3.860352 
1 1 1 17 1  7  f 75.07047 1.393770  56.38343       2.092620  56.38343       2.092620  ?              ?         75.07047 1.393770  ?        ?         ?              ?        
1 1 1 17 1  8  o 89.65923 1.177649  80.61967       2.107203  76.95152       3.034686  84.03502       2.928234  87.68279 1.730491  91.63567 1.597759  -3.952881      2.355299 
1 1 1 17 1  9  o 97.68088 1.155227  95.63501       2.247847  96.96491       3.057343  94.07029       3.316296  98.42573 1.553122  96.93604 1.710559  1.489693       2.310454 
1 1 1 17 1  10 o 89.07474 1.147542  78.21981       2.010111  85.91058       3.202563  73.22054       2.582065  92.62489 1.728781  85.52459 1.509545  7.100304       2.295084 
1 1 1 17 1  11 o 72.86951 1.055012  53.13590       1.535635  52.73377       2.115645  53.58367       2.232497  72.58007 1.457456  73.15894 1.525785  -0.5788727     2.110023 
1 1 1 17 1  12 o 103.2920 1.355971  107.2776       2.748173  108.7615       3.570428  105.1205       4.304778  104.1948 1.713343  102.3893 2.102163  1.805511       2.711943 
1 1 1 17 1  13 o 39.79851 1.445973  15.97551       1.144197  14.88231       1.674176  16.93368       1.567378  38.50561 2.173938  41.09141 1.907184  -2.585804      2.891947 
1 1 1 17 1  14 o 41.52002 1.391823  17.30704       1.154878  16.37251       1.612436  18.29141       1.654877  40.36710 1.997216  42.67294 1.939024  -2.305836      2.783646 
1 1 1 17 1  15 o 39.19945 1.556821  15.47855       1.219368  16.05814       1.772453  14.95775       1.680140  39.89189 2.221571  38.50701 2.181602  1.384880       3.113642 
1 1 1 17 1  16 o 13.78850 3.735585  1.646134       1.353313  2.305221       1.455479  -2.560288      3.676978  14.76106 4.512412  12.81594 5.954537  1.945119       7.471169 
1 1 1 17 1  17 o 13.22066 3.348963  1.712104       1.126749  1.619516       1.590090  1.805483       1.596859  13.00962 4.724072  13.43171 4.748194  -0.4220915     6.697925 
1 1 1 17 1  18 o 31.32260 2.268425  10.33921       1.418401  10.87161       1.987718  9.786851       2.024635  32.20339 3.086194  30.44181 3.325418  1.761581       4.536849 
1 1 1 17 1  19 o 12.46710 3.526965  1.453133       1.344173  1.837139       1.880695  1.052127       1.921869  13.10875 5.055879  11.82545 4.918944  1.283308       7.053929 
1 1 1 17 2  0  f 261.4789 4.767774  685.0298       24.91494  685.0298       24.91494  685.0298       24.91494  261.4789 4.767774  261.4789 4.767774  0.000000       0.000000 
1 1 1 17 2  1  o 317.7735 3.521035  1015.454       21.22415  1023.174       26.20918  1000.747       36.17498  319.6420 4.099771  315.9049 5.725612  3.737122       7.042070 
1 1 1 17 2  2  o 181.9250 1.685154  330.9928       6.129355  337.0007       8.808784  325.3537       8.534172  183.5239 2.399901  180.3261 2.366316  3.197815       3.370308 
1 1 1 17 2  3  o 90.54243 1.185817  81.09877       2.125506  88.15887       3.296687  76.07607       2.780612  93.87614 1.755871  87.20872 1.594228  6.667419       2.371634 
1 1 1 17 2  4  o 174.4785 1.740498  304.9415       6.023376  306.8190       8.032200  302.5291       9.104982  175.1019 2.293580  173.8551 2.618554  1.246704       3.480996 
1 1 1 17 2  5  o 106.0472 1.215862  112.4943       2.578291  111.4185       3.605059  113.6208       3.688895  105.5286 1.708095  106.5658 1.730807  -1.037125      2.431724 
1 1 1 17 2  6  o 120.6982 1.385262  144.7584       3.321062  137.5783       4.402895  154.2357       5.058425  117.2542 1.877500  124.1423 2.037350  -6.888130      2.770524 
1 1 1 17 2  7  o 146.3429 1.712876  214.7911       4.739772  215.4395       5.826340  213.5223       8.150183  146.7055 1.985727  145.9803 2.791535  0.7251740      3.425753 
1 1 1 17 2  8  o 61.06946 0.9304871 37.25451       1.134952  36.23356       1.557328  38.41100       1.657478  60.17908 1.293911  61.95984 1.337542  -1.780766      1.860974 
1 1 1 17 2  9  o 25.38759 1.303558  6.471584       0.6593036 5.824405       0.9337080 7.115139       0.9310898 24.11652 1.935827  26.65866 1.746317  -2.542147      2.607115 
1 1 1 17 2  10 o 73.31133 1.031327  53.66344       1.502648  54.96651       2.267341  52.64284       2.006599  74.09933 1.529934  72.52332 1.383417  1.576019       2.062653 
1 1 1 17 2  11 o 60.48796 1.059956  36.61847       1.281989  36.18356       1.789849  37.07665       1.837086  60.11972 1.488570  60.85620 1.509367  -0.7364807     2.119912 
1 1 1 17 2  12 o 40.81501 1.294407  16.68418       1.055469  16.50782       1.455573  16.87974       1.532732  40.58940 1.793046  41.04063 1.867335  -0.4512329     2.588813 
1 1 1 17 2  13 o 27.93111 2.860446  8.013798       1.236032  8.008414       1.383558  8.035084       2.750912  28.23196 2.450339  27.63027 5.169570  0.6016960      5.720893 
1 1 1 17 2  14 o 48.93261 1.353997  24.07895       1.323291  25.31121       1.861304  22.81953       1.881696  50.20679 1.853638  47.65842 1.974148  2.548378       2.707994 
1 1 1 17 2  15 o 95.60972 1.577932  91.68467       2.860942  94.05718       4.924590  90.47601       3.514934  96.40197 2.554196  94.81747 1.853527  1.584503       3.155864 
1 1 1 17 2  16 o 9.751898 2.977329  -0.1505233     1.076963  -0.7090502     1.528458  0.4001762      1.517710  8.917831 4.028307  10.58596 4.385280  -1.668132      5.954657 
1 1 1 17 2  17 o 10.22388 3.131161  0.2038516E-01  1.176451  -0.1208925     1.758303  0.1348933      1.582979  10.28307 4.499576  10.16469 4.355514  0.1183796      6.262323 
1 1 1 17 2  18 o 10.32076 3.185576  -0.1745430     1.272065  -0.9959728     1.779716  0.6834244      1.818866  9.148089 4.208453  11.49343 4.783357  -2.345345      6.371152 
1 1 1 17 2  19 o 25.28233 2.795558  7.252454       1.409735  7.441341       1.945805  7.043768       2.045243  25.75901 3.776940  24.80564 4.122536  0.9533653      5.591115 
1 1 1 17 3  0  o 160.8474 2.627795  256.8850       7.881976  252.7049       9.527873  265.9479       14.02918  158.8514 3.001380  162.8434 4.314271  0.000000       0.000000 
1 1 1 17 3  1  o 112.2001 1.828000  122.5455       3.111341  120.7806       3.411959  131.2579       7.580712  109.8884 1.552465  114.5118 3.310014  -4.623383      3.656001 
1 1 1 17 3  2  f 112.5739 1.133368  126.7295       2.551416  129.3327       3.640924  124.2178       3.576436  113.7095 1.600976  111.4382 1.604672  2.271263       2.266737 
1 1 1 17 3  3  o 48.56924 1.360607  23.59488       1.321673  23.59488       1.321673  ?              ?         48.56924 1.360607  ?        ?         ?              ?        
1 1 1 17 3  4  o 273.5953 2.691834  749.1016       14.54819  744.2173       19.10309  755.8459       22.44771  272.5759 3.504179  274.6147 4.087129  -2.038788      5.383669 
1 1 1 17 3  5  o 185.2302 1.861685  343.0200       6.804897  340.5134       8.909309  346.5301       10.54275  184.4367 2.415276  186.0236 2.833713  -1.586899      3.723371 
1 1 1 17 3  6  o 129.3718 1.255504  167.4740       3.248531  167.3190       4.596880  167.6286       4.591358  129.3120 1.777438  129.4317 1.773660  -0.1197357     2.511007 
1 1 1 17 3  7  o 141.3666 1.362254  200.0318       3.851540  199.6451       5.442397  200.4197       5.451414  141.2298 1.926788  141.5035 1.926247  -0.2737427     2.724507 
1 1 1 17 3  8  o 165.5335 1.709829  273.3672       5.565835  268.4359       7.208797  280.6459       8.758005  163.7181 2.201587  167.3488 2.616692  -3.630646      3.419659 
1 1 1 17 3  9  o 36.24844 1.500239  14.45543       0.9447721 10.39885       1.706610  16.24801       1.134472  32.20350 2.649728  40.29337 1.407765  -8.089867      3.000477 
1 1 1 17 3  10 o 42.72699 1.031628  18.32793       0.8787466 17.38800       1.273350  19.18261       1.214228  41.67593 1.527680  43.77805 1.386800  -2.102123      2.063255 
1 1 1 17 3  11 o 94.16300 1.189309  88.38890       2.220491  85.86012       2.934479  91.77650       3.396420  92.60203 1.584457  95.72398 1.774070  -3.121948      2.378619 
1 1 1 17 3  12 o 56.79144 1.131538  32.33502       1.283926  30.89672       1.825362  33.74339       1.806280  55.53784 1.643350  58.04504 1.555929  -2.507202      2.263076 
1 1 1 17 3  13 o 12.44435 3.295135  1.166351       1.165704  1.986604       1.323942  -1.662928      2.458854  13.98795 4.309326  10.90075 4.986118  3.087204       6.590271 
1 1 1 17 3  14 o 32.05683 1.688173  10.32246       1.081005  10.98411       1.573262  9.730697       1.487854  33.02810 2.381702  31.08556 2.393159  1.942539       3.376347 
1 1 1 17 3  15 o 13.97489 3.127211  1.984815       0.9819022 1.688883       1.342766  2.324930       1.439516  13.07601 4.368593  14.87378 4.475845  -1.797774      6.254422 
1 1 1 17 3  16 o 28.24789 2.053414  8.182564       1.152070  7.705404       1.700692  8.587217       1.566157  27.44411 3.098465  29.05166 2.695470  -1.607542      4.106829 
1 1 1 17 3  17 o 11.23756 3.225171  0.5550773      1.160035  1.447466       1.716844  -0.1945900     1.573577  12.83425 4.863339  9.640882 4.237316  3.193363       6.450342 
1 1 1 17 3  18 o 27.22716 2.655993  7.977340       1.442829  7.470331       2.056374  8.468961       2.024925  26.29472 3.910242  28.15961 3.595443  -1.864887      5.311987 
1 1 1 17 3  19 o 14.22690 3.762480  1.710168       1.459336  0.3280009      1.788283  4.465536       2.524910  10.44333 4.553980  18.01047 5.990517  -7.567142      7.524961 
1 1 1 17 4  0  o 47.19175 1.959675  21.12738       1.727862  18.75580       2.068889  26.59571       3.141566  43.10027 2.416000  51.28324 3.086138  0.000000       0.000000 
1 1 1 17 4  1  o 161.1444 2.132437  233.8809       6.312829  199.4204       7.374384  328.3982       12.21296  141.1700 2.611880  181.1187 3.371533  -39.94872      4.264874 
1 1 1 17 4  2  o 79.75040 1.390379  64.56284       2.137342  67.40866       2.718519  59.95624       3.458750  82.09048 1.655807  77.41031 2.234037  4.680176       2.780758 
1 1 1 17 4  3  o 43.98818 0.9914366 19.56536       0.8605193 20.97093       1.153608  17.80222       1.292040  45.78965 1.259682  42.18671 1.531335  3.602943       1.982873 
1 1 1 17 4  4  o 67.62350 1.044295  45.75153       1.410581  45.90318       1.948073  45.58437       2.045195  67.74187 1.437864  67.50513 1.514845  0.2367401      2.088590 
1 1 1 17 4  5  o 164.4352 1.652333  271.0193       5.393907  267.5281       8.109845  273.7889       7.223186  163.4742 2.480465  165.3962 2.183601  -1.921936      3.304667 
1 1 1 17 4  6  o 130.7000 1.278823  170.9125       3.342476  169.3331       4.685158  172.5496       4.769934  130.0856 1.800799  131.3145 1.816225  -1.228943      2.557645 
1 1 1 17 4  7  o 32.97973 0.9918676 10.89381       0.6519305 10.73420       0.9593611 11.03075       0.8886334 32.75431 1.464481  33.20514 1.338096  -0.4508324     1.983735 
1 1 1 17 4  8  o 58.15226 0.9143901 33.82602       1.063274  32.91157       1.491793  34.77024       1.515888  57.35345 1.300526  58.95107 1.285717  -1.597626      1.828780 
1 1 1 17 4  9  f 11.87555 2.555227  1.416221       0.6518385 1.433975       1.030559  1.404382       0.8415679 12.04209 3.818922  11.70901 3.395964  0.3330717      5.110454 
1 1 1 17 4  10 f 51.87715 1.163680  26.78564       1.159837  27.52734       1.942726  26.37488       1.445766  52.42263 1.852946  51.33167 1.408259  1.090969       2.327359 
1 1 1 17 4  11 o 77.12830 1.734686  64.25414       2.268457  69.13599       2.650696  50.89370       4.385083  83.09290 1.595020  71.16369 3.080983  11.92921       3.469372 
1 1 1 17 4  12 o 31.15799 1.494448  9.689893       0.9282956 10.29302       1.381852  9.193861       1.253177  32.03561 2.156743  30.28037 2.069289  1.755238       2.988896 
1 1 1 17 4  13 o 39.92107 1.405083  15.96577       1.121028  16.65011       1.622695  15.34096       1.550513  40.73795 1.991626  39.10419 1.982540  1.633751       2.810167 
1 1 1 17 4  14 o 49.26773 1.337641  24.05963       1.305414  26.67599       2.023077  22.19314       1.708743  51.52370 1.963249  47.01176 1.817357  4.511940       2.675282 
1 1 1 17 4  15 o 70.32190 1.347074  49.87673       1.886765  50.78867       2.568352  48.80762       2.780878  71.04543 1.807542  69.59837 1.997804  1.447052       2.694147 
1 1 1 17 4  16 o 14.96359 4.145627  0.6335346      1.394990  4.231390       3.595734  -0.3925316E-02 1.513534  20.05060 7.121321  9.876591 4.246375  10.17401       8.291255 
1 1 1 17 4  17 o 20.72561 4.562104  3.980009       1.623661  3.354322       1.761013  7.528111       4.193552  17.22285 4.886076  24.22837 7.705676  -7.005524      9.124208 
1 1 1 17 4  18 o 17.37957 4.062770  3.901335       1.757566  -0.4462954     4.168362  4.841403       1.938290  14.35581 6.541086  20.40333 4.820642  -6.047523      8.125540 
1 1 1 17 4  19 f 13.23287 3.554024  2.004522       1.299145  2.019277       1.840123  1.989858       1.834428  13.26380 5.032338  13.20195 5.019951  0.6184959E-01  7.108047 
1 1 1 17 5  0  o 167.0606 2.533049  282.7378       7.433263  286.2184       8.681005  273.1730       14.39070  169.0935 2.568251  165.0277 4.366856  0.000000       0.000000 
1 1 1 17 5  1  o 53.03623 0.9309530 28.35481       0.9504617 28.97770       1.199070  27.30181       1.559012  53.82743 1.113809  52.24503 1.492020  1.582401       1.861906 
1 1 1 17 5  2  o 126.9152 1.749760  161.1314       4.441423  161.1314       4.441423  ?              ?         126.9152 1.749760  ?        ?         ?              ?        
1 1 1 17 5  3  o 279.8033 2.744210  786.1489       15.25299  800.7005       20.52255  768.1909       22.79849  282.7354 3.629286  276.8713 4.117164  5.864044       5.488420 
1 1 1 17 5  4  o 203.6536 2.019702  415.6005       8.141909  417.6416       10.78422  412.8949       12.41630  204.2541 2.639903  203.0532 3.057401  1.200897       4.039404 
1 1 1 17 5  5  f 89.73979 1.018254  80.60522       1.818171  80.13148       2.708089  80.99403       2.453313  89.49786 1.512935  89.98172 1.363228  -0.4838562     2.036508 
1 1 1 17 5  6  f 127.6182 1.342669  161.8372       3.377645  156.5152       4.385870  169.5941       5.294952  125.0652 1.753433  130.1712 2.033842  -5.105965      2.685338 
1 1 1 17 5  7  o 53.65397 0.8680599 28.81308       0.9306805 28.40112       1.338994  29.19812       1.294496  53.28226 1.256510  54.02567 1.198038  -0.7434044     1.736120 
1 1 1 17 5  8  o 35.58489 1.023284  12.70804       0.7249936 12.23046       1.065472  13.11982       0.9893466 34.95921 1.523879  36.21058 1.366101  -1.251377      2.046568 
1 1 1 17 5  9  o 102.5624 1.332819  105.2304       2.732540  101.4537       3.795048  109.2963       3.937688  100.6534 1.885206  104.4714 1.884577  -3.818039      2.665639 
1 1 1 17 5  10 f 126.7183 1.581062  162.4895       3.824458  155.8122       6.384783  166.2259       4.776081  124.6193 2.561715  128.8174 1.853819  -4.198044      3.162124 
1 1 1 17 5  11 o 34.47262 1.277300  11.93323       0.8683756 11.73074       1.338875  12.08027       1.140886  34.21425 1.956604  34.73099 1.642462  -0.5167351     2.554600 
1 1 1 17 5  12 o 70.39548 1.116989  49.67758       1.570677  48.59958       2.263433  50.67883       2.181385  69.65500 1.624745  71.13596 1.533251  -1.480957      2.233977 
1 1 1 17 5  13 f 37.05433 1.443860  13.67343       1.063237  14.70023       1.616663  12.89079       1.411433  38.26592 2.112406  35.84274 1.968925  2.423183       2.887719 
1 1 1 17 5  14 o 40.41478 2.471918  18.17634       1.463401  14.28895       3.415705  19.05031       1.619571  37.28311 4.580768  43.54645 1.859590  -6.263344      4.943836 
1 1 1 17 5  15 o 30.58105 1.837600  9.429099       1.119825  8.982001       1.508082  9.978604       1.671900  29.78682 2.531458  31.37528 2.664358  -1.588455      3.675199 
1 1 1 17 5  16 o 23.84996 2.365717  5.852347       1.128066  5.656891       1.588833  6.051029       1.601899  23.43963 3.389201  24.26029 3.301483  -0.8206520     4.731435 
1 1 1 17 5  17 o 11.48923 3.259260  0.7067752      1.194330  1.584803       1.641883  -0.2799011     1.740506  12.98048 4.791362  9.997971 4.419725  2.982510       6.518521 
1 1 1 17 5  18 o 9.638363 3.120160  -1.117461      1.373752  0.3759838E-01  2.004348  -2.140748      1.886556  10.92533 4.792169  8.351400 3.997088  2.573925       6.240320 
1 1 1 17 5  19 o 10.99979 3.324629  0.7593265      1.299534  0.9099854      1.800701  0.5955722      1.877330  11.16586 4.709033  10.83373 4.694426  0.3321228      6.649258 
1 1 1 17 6  0  o 318.0327 4.711605  1019.127       26.08451  1023.205       30.25358  1007.317       51.49189  319.5732 4.735763  316.4921 8.146743  0.000000       0.000000 
1 1 1 17 6  1  o 276.7914 2.594171  771.0201       14.00651  784.7018       18.01262  750.0950       22.27617  279.9612 3.216987  273.6218 4.070613  6.339386       5.188342 
1 1 1 17 6  2  o 227.9377 3.201147  524.4860       11.02716  526.4379       12.13527  515.2386       26.41372  229.3464 2.645620  226.5289 5.830099  2.817474       6.402293 
1 1 1 17 6  3  o 115.5844 1.425566  133.2290       3.286154  119.8625       4.519166  148.2271       4.787041  109.4512 2.064467  121.7177 1.966452  -12.26654      2.851132 
1 1 1 17 6  4  o 75.36451 1.424473  58.88783       2.068918  72.11046       2.815804  43.37433       3.049990  84.89876 1.658331  65.83026 2.316557  19.06850       2.848947 
1 1 1 17 6  5  o 198.4572 1.837518  394.3052       7.292885  391.7071       10.24258  396.9769       10.38632  197.7951 2.589189  199.1194 2.608063  -1.324310      3.675037 
1 1 1 17 6  6  o 128.2736 1.337393  164.8504       3.412190  166.4000       4.602639  162.9594       5.084377  128.9494 1.784669  127.5979 1.992344  1.351501       2.674785 
1 1 1 17 6  7  o 90.55757 1.001075  82.04715       1.813089  81.76450       2.559129  82.33200       2.569091  90.40099 1.415432  90.71416 1.416036  -0.3131638     2.002151 
1 1 1 17 6  8  o 47.28175 0.9159960 22.40031       0.8614140 22.04590       1.282185  22.69188       1.162968  46.93894 1.365801  47.62455 1.220976  -0.6856079     1.831992 
1 1 1 17 6  9  o 82.75264 1.072426  68.46329       1.769825  67.53304       2.405828  69.56046       2.612782  82.14327 1.464410  83.36200 1.567130  -1.218727      2.144853 
1 1 1 17 6  10 o 44.00761 1.133980  19.42069       0.9958676 19.89092       1.373661  18.89974       1.445849  44.57217 1.540940  43.44306 1.664074  1.129108       2.267959 
1 1 1 17 6  11 o 113.3903 1.324051  128.7119       2.976017  129.7558       4.528609  127.9185       3.948272  113.7797 1.990078  113.0010 1.747008  0.7786865      2.648103 
1 1 1 17 6  12 o 45.47150 1.176130  20.69339       1.062320  20.87943       1.601745  20.54730       1.419419  45.64927 1.754404  45.29372 1.566905  0.3555489      2.352259 
1 1 1 17 6  13 o 21.71771 2.127278  4.780058       0.9086298 4.631831       1.407724  4.885914       1.189627  21.40936 3.287637  22.02606 2.700499  -0.6167068     4.254557 
1 1 1 17 6  14 o 12.71818 3.619107  0.9962787      1.211468  1.201000       1.344644  0.1136487      2.791998  11.90282 4.342031  13.53354 5.791246  -1.630724      7.238215 
1 1 1 17 6  15 o 32.08849 1.711183  10.39238       1.095505  9.417589       1.515907  11.45800       1.584954  30.50686 2.484535  33.67011 2.353652  -3.163248      3.422366 
1 1 1 17 6  16 o 41.06351 1.614182  17.12354       1.324103  17.83144       1.857102  16.39155       1.888420  41.94505 2.213732  40.18196 2.349836  1.763088       3.228365 
1 1 1 17 6  17 o 34.12465 4.008757  15.72047       1.837320  9.762473       4.334692  17.02532       2.028561  27.51291 7.621096  40.73639 2.489864  -13.22348      8.017514 
1 1 1 17 6  18 o 18.52922 3.658725  4.098766       1.395834  4.085508       1.827404  4.117335       2.162701  18.62724 4.855986  18.43121 5.473981  0.1960335      7.317450 
1 1 1 17 6  19 o 10.37505 3.084926  -0.1370023     1.279187  2.119983       1.757342  -2.680618      1.865596  13.18943 4.939229  7.560677 3.697444  5.628750       6.169853 
1 1 1 17 7  0  o 76.76223 1.671457  56.76562       2.381342  53.09761       2.840407  65.44291       4.368752  72.78136 1.954448  80.74310 2.712049  0.000000       0.000000 
1 1 1 17 7  1  o 275.5026 2.587803  761.6497       13.83880  766.1907       17.59647  754.2872       22.40558  276.6348 3.180451  274.3704 4.083090  2.264374       5.175606 
1 1 1 17 7  2  o 63.64439 0.9774181 40.58144       1.058205  40.64089       1.211961  40.39071       2.170773  63.74662 0.9506078 63.54215 1.708136  0.2044754      1.954836 
1 1 1 17 7  3  o 154.8988 1.579168  240.4255       4.846042  242.4763       6.441312  237.7509       7.356113  155.6688 2.068916  154.1289 2.386352  1.539917       3.158336 
1 1 1 17 7  4  o 169.8701 2.010794  289.7331       6.810040  265.4135       9.686023  313.5063       9.576612  162.7909 2.974988  176.9494 2.706032  -14.15843      4.021587 
1 1 1 17 7  5  o 187.2470 1.881911  351.6193       6.984910  346.9465       10.57211  355.2392       9.305065  186.1241 2.840070  188.3700 2.469891  -2.245941      3.763822 
1 1 1 17 7  6  o 129.9440 1.281217  168.9126       3.328670  166.0571       4.636808  171.9491       4.781421  128.8120 1.799835  131.0760 1.823913  -2.263947      2.562433 
1 1 1 17 7  7  o 62.34570 0.9997762 37.51239       1.195174  43.66232       2.060711  34.39511       1.467138  66.05620 1.559816  58.63519 1.251073  7.421005       1.999552 
1 1 1 17 7  8  o 113.6077 1.340587  128.2696       3.019339  136.1478       4.638808  122.4785       3.977133  116.6052 1.989109  110.6102 1.797815  5.995010       2.681174 
1 1 1 17 7  9  o 79.96294 1.170414  62.04406       1.785156  70.45129       3.102319  57.88226       2.182733  83.87719 1.849322  76.04868 1.435089  7.828514       2.340828 
1 1 1 17 7  10 o 79.12636 1.211950  62.40554       1.870436  61.38703       2.384503  64.03462       3.015674  78.30359 1.522602  79.94913 1.885995  -1.645546      2.423900 
1 1 1 17 7  11 o 60.96631 1.193672  36.81225       1.382506  38.56401       2.384171  35.92483       1.696930  62.03130 1.921749  59.90131 1.416438  2.129990       2.387345 
1 1 1 17 7  12 o 77.98836 1.174573  60.99266       1.808507  60.53983       2.784780  61.32294       2.378284  77.72639 1.791399  78.25031 1.519664  -0.5239182     2.349146 
1 1 1 17 7  13 o 49.37394 1.908896  25.24126       1.460395  23.51353       3.337156  25.65051       1.624174  48.17335 3.463695  50.57453 1.605723  -2.401184      3.817791 
1 1 1 17 7  14 o 28.18326 1.932034  8.191090       1.065082  9.842934       1.479105  6.412151       1.534953  31.23256 2.367890  25.13396 3.053543  6.098600       3.864069 
1 1 1 17 7  15 o 63.04503 1.308568  39.97751       1.638615  40.29192       2.470511  39.73055       2.189547  63.24247 1.953206  62.84758 1.741950  0.3948860      2.617136 
1 1 1 17 7  16 o 31.36029 1.820944  10.07206       1.136753  10.98145       1.589914  9.121014       1.625914  32.85035 2.419935  29.87024 2.721628  2.980108       3.641888 
1 1 1 17 7  17 o 13.70003 4.149930  0.9124124      1.583483  0.7928208      4.002928  0.9345984      1.724118  15.56767 6.800718  11.83240 4.757933  3.735270       8.299861 
1 1 1 17 7  18 o 13.27175 3.303942  1.576286       1.261344  3.222618       1.707452  -0.4014319     1.871423  16.54975 4.849236  9.993761 4.488770  6.555984       6.607885 
1 1 1 17 7  19 f 16.21476 3.476254  3.444853       1.221878  3.484683       1.637486  3.394814       1.835392  16.45403 4.725685  15.97549 5.099535  0.4785376      6.952507 
1 1 1 17 8  0  f 45.75541 1.916226  21.42953       1.664160  22.12556       2.091246  20.22771       2.747982  46.87046 2.241833  44.64035 3.108355  0.000000       0.000000 
1 1 1 17 8  1  o 313.9819 3.081218  988.1461       19.14757  987.9134       25.31871  988.4570       29.26558  313.9922 4.031742  313.9716 4.660545  0.2062988E-01  6.162437 
1 1 1 17 8  2  o 86.43967 1.114506  74.86742       1.755275  75.04527       2.090014  74.44172       3.233527  86.62016 1.206425  86.25916 1.874309  0.3610001      2.229012 
1 1 1 17 8  3  f 135.6026 1.424795  183.1162       3.794490  179.4697       4.898493  188.5868       5.999934  133.9306 1.828743  137.2747 2.185375  -3.344070      2.849591 
1 1 1 17 8  4  o 194.1084 1.851266  377.7345       6.959544  379.2332       8.814129  375.2530       11.34150  194.6503 2.264094  193.5666 2.929611  1.083679       3.702532 
1 1 1 17 8  5  o 126.2384 1.501253  159.8277       3.597728  160.5398       4.442619  158.4708       6.132389  126.6657 1.753679  125.8111 2.437141  0.8545685      3.002506 
1 1 1 17 8  6  o 56.00730 1.094486  30.56644       1.191297  28.16614       1.492342  34.78293       1.977930  53.05852 1.406317  58.95609 1.677461  -5.897572      2.188973 
1 1 1 17 8  7  o 64.38750 0.9978160 41.15104       1.235913  42.67436       2.068529  40.30533       1.541268  65.30201 1.583817  63.47300 1.214113  1.829014       1.995632 
1 1 1 17 8  8  o 64.50988 1.042223  41.54207       1.300284  42.05899       2.136567  41.23800       1.638694  64.82156 1.648038  64.19820 1.276277  0.6233673      2.084445 
1 1 1 17 8  9  o 20.66895 1.703359  4.551413       0.6499940 3.492654       1.080706  5.151491       0.8136030 18.65615 2.896379  22.68174 1.793520  -4.025589      3.406717 
1 1 1 17 8  10 o 36.87492 1.152495  13.42926       0.8374736 14.67010       1.323504  12.60066       1.081532  38.27301 1.729031  35.47684 1.524279  2.796173       2.304989 
1 1 1 17 8  11 o 81.99715 1.139163  67.27327       1.863395  68.22576       2.743380  66.45745       2.538955  82.53141 1.662022  81.46288 1.558351  1.068527       2.278327 
1 1 1 17 8  12 o 76.83991 1.156654  59.13495       1.765494  59.31170       2.657717  58.99537       2.361943  76.93445 1.727261  76.74538 1.538818  0.1890717      2.313307 
1 1 1 17 8  13 f 61.19387 1.211780  37.77127       1.463964  36.30615       2.234042  38.87389       1.938074  60.12965 1.857688  62.25809 1.556483  -2.128441      2.423560 
1 1 1 17 8  14 o 64.53696 1.254927  41.87648       1.619419  42.38325       2.319820  41.39480       2.261694  64.91520 1.786808  64.15873 1.762577  0.7564697      2.509853 
1 1 1 17 8  15 o 13.03982 3.162037  1.638204       0.9992124 1.431595       1.425848  1.837585       1.400687  12.55210 4.481748  13.52754 4.461822  -0.9754391     6.324075 
1 1 1 17 8  16 o 17.89719 2.952740  3.516130       1.040035  3.195553       1.476014  3.832244       1.465702  17.03891 4.322747  18.75546 4.023501  -1.716558      5.905481 
1 1 1 17 8  17 f 28.90034 2.301644  8.612103       1.319417  7.285145       1.762538  10.30361       1.989970  26.36822 3.342164  31.43246 3.165469  -5.064241      4.603287 
1 1 1 17 8  18 o 21.10110 5.222383  4.896831       2.790277  1.863202       3.422615  10.90876       4.818188  15.24701 6.464182  26.95518 8.204113  -11.70817      10.44477 
1 1 1 17 8  19 o 22.73518 3.069428  6.169573       1.334888  6.102245       1.716527  6.272596       2.123336  23.18868 3.701217  22.28168 4.897607  0.9070072      6.138857 
1 1 1 17 9  0  o 249.7908 3.968183  621.4634       18.49700  613.0929       22.38867  639.4625       32.83038  247.3138 4.529761  252.2678 6.516683  0.000000       0.000000 
1 1 1 17 9  1  o 19.89647 2.373081  4.018422       0.9056914 4.087078       1.424643  3.971853       1.173313  19.87534 3.721636  19.91761 2.945416  -0.4227066E-01 4.746161 
1 1 1 17 9  2  o 170.1800 2.062579  283.5208       6.711354  269.1023       8.253468  311.6627       11.53062  163.9641 2.516852  176.3959 3.268392  -12.43181      4.125158 
1 1 1 17 9  3  o 136.7785 1.513659  187.2172       4.138333  186.8297       5.752812  187.6329       5.957530  136.6335 2.105198  136.9234 2.175498  -0.2898254     3.027317 
1 1 1 17 9  4  o 111.3727 1.228532  123.9752       2.690979  123.3850       3.496900  124.8321       4.213825  111.0536 1.574420  111.6918 1.886362  -0.6382675     2.457064 
1 1 1 17 9  5  o 25.77312 1.595263  6.678144       0.8060602 8.467932       1.168079  5.050994       1.113744  29.08691 2.007912  22.45934 2.479466  6.627563       3.190527 
1 1 1 17 9  6  o 167.0083 1.701484  278.5099       5.598625  283.9619       8.740650  274.7169       7.290489  168.3706 2.595659  165.6460 2.200623  2.724548       3.402967 
1 1 1 17 9  7  f 95.54165 1.174277  91.39156       2.192678  91.21027       3.492044  91.50956       2.817307  95.45473 1.829162  95.62857 1.473047  -0.1738434     2.348553 
1 1 1 17 9  8  o 86.60760 1.096365  75.09439       1.881478  75.20364       2.497662  74.95107       2.860772  86.68585 1.440640  86.52937 1.653064  0.1564865      2.192730 
1 1 1 17 9  9  o 10.87853 2.548959  1.041050       0.6270230 1.501531       1.060834  0.7937955      0.7773433 12.28974 3.871898  9.467317 3.316199  2.822419       5.097918 
1 1 1 17 9  10 o 67.22836 1.025232  45.24790       1.378292  44.39373       1.950373  46.10003       1.948029  66.59380 1.464381  67.86292 1.435268  -1.269119      2.050464 
1 1 1 17 9  11 o 62.91086 1.284053  39.34153       1.574036  38.31692       1.998905  41.01382       2.553679  61.85373 1.615832  63.96799 1.996061  -2.114258      2.568106 
1 1 1 17 9  12 o 52.63201 1.169835  28.08235       1.217096  24.48892       1.780635  31.23330       1.667406  49.42491 1.801354  55.83911 1.493045  -6.414204      2.339671 
1 1 1 17 9  13 o 62.59000 1.239988  39.26875       1.522919  39.60958       2.402635  39.03984       1.968988  62.79414 1.913104  62.38585 1.578073  0.4082947      2.479976 
1 1 1 17 9  14 o 39.31465 1.459692  15.65973       1.137312  14.95293       1.705432  16.22581       1.526248  38.48750 2.215566  40.14180 1.901070  -1.654297      2.919384 
1 1 1 17 9  15 o 53.19842 1.766189  28.23552       1.712921  27.61837       2.029989  29.76136       3.191906  52.34352 1.939102  54.05332 2.952554  -1.709801      3.532377 
1 1 1 17 9  16 o 32.61283 1.805276  10.88590       1.174029  9.879800       1.651366  11.91414       1.669438  31.05732 2.658578  34.16835 2.442960  -3.111029      3.610552 
1 1 1 17 9  17 o 28.94749 2.340170  8.540529       1.318676  6.185287       1.732948  11.78016       2.032428  24.21922 3.577630  33.67577 3.017641  -9.456551      4.680341 
1 1 1 17 9  18 o 21.49001 3.002789  5.260418       1.263274  5.814447       1.758524  4.669621       1.815938  23.04722 3.815046  19.93280 4.638144  3.114428       6.005577 
1 1 1 17 9  19 o 10.86053 3.358814  0.2389105      1.425888  1.230736       2.011247  -0.7633641     2.021813  12.09142 5.030956  9.629631 4.451518  2.461791       6.717628 
1 1 1 17 10 0  o 70.73729 1.784509  50.23239       2.516951  49.39394       3.510944  51.11887       3.610142  70.12958 2.510210  71.34500 2.537072  0.000000       0.000000 
1 1 1 17 10 1  o 273.5310 3.051056  750.1989       15.74083  749.8097       19.28436  750.9756       27.24739  273.5582 3.524726  273.5038 4.981172  0.5438232E-01  6.102112 
1 1 1 17 10 2  o 53.94170 1.292081  29.10532       1.393941  29.10532       1.393941  ?              ?         53.94170 1.292081  ?        ?         ?              ?        
1 1 1 17 10 3  o 138.8058 1.561717  191.9795       3.896183  190.8902       4.587683  194.7980       7.379716  138.1289 1.660653  139.4827 2.645388  -1.353775      3.123434 
1 1 1 17 10 4  o 157.5302 1.801449  250.9116       5.429083  257.1747       6.801100  239.9102       9.013833  160.2970 2.121407  154.7635 2.912131  5.533417       3.602898 
1 1 1 17 10 5  o 114.3147 1.257973  131.2880       2.848400  134.7363       3.802919  126.8814       4.299044  116.0379 1.638654  112.5915 1.909134  3.446388       2.515945 
1 1 1 17 10 6  o 167.2401 1.570230  279.9404       5.250592  276.0499       7.320331  284.0627       7.535249  166.0453 2.204318  168.4348 2.236844  -2.389572      3.140460 
1 1 1 17 10 7  o 135.4395 1.693157  180.9669       4.161225  177.2302       4.913733  190.4419       7.824473  133.0554 1.846498  137.8235 2.838584  -4.768097      3.386313 
1 1 1 17 10 8  f 48.31224 1.253790  23.22427       1.205183  22.03492       1.609154  24.74374       1.818811  46.91418 1.714997  49.71030 1.829411  -2.796120      2.507581 
1 1 1 17 10 9  o 16.71044 2.004463  2.925408       0.6062065 2.657230       1.053020  3.058341       0.7413806 15.95153 3.401297  17.46934 2.121948  -1.517805      4.008926 
1 1 1 17 10 10 o 50.06730 1.046731  25.24540       1.038252  23.85367       1.554413  26.36646       1.395094  48.80970 1.592320  51.32490 1.359081  -2.515198      2.093462 
1 1 1 17 10 11 o 13.55838 2.809315  1.821340       0.7781107 2.123739       1.340607  1.667712       0.9555350 14.41670 4.315525  12.70006 3.597950  1.716642       5.618629 
1 1 1 17 10 12 o 57.60739 1.146681  33.48928       1.305354  31.57701       1.973149  34.97756       1.740718  56.12416 1.757843  59.09062 1.472923  -2.966461      2.293363 
1 1 1 17 10 13 o 16.16883 2.975142  2.814784       0.9723835 2.344738       1.506575  3.150404       1.273049  15.06782 4.587901  17.26983 3.789069  -2.202012      5.950284 
1 1 1 17 10 14 o 64.70217 1.225456  42.01251       1.581931  43.26017       2.333146  40.95090       2.152174  65.57986 1.778859  63.82448 1.686010  1.755375       2.450911 
1 1 1 17 10 15 o 51.53980 1.288979  26.24333       1.307333  29.61867       2.084560  24.05508       1.678439  54.19652 1.923150  48.88309 1.716789  5.313427       2.577958 
1 1 1 17 10 16 o 24.38329 4.394284  6.892991       1.453079  6.268624       4.894322  6.953345       1.521690  22.78106 8.286494  25.98552 2.927957  -3.204458      8.788568 
1 1 1 17 10 17 o 25.32540 2.461444  6.738549       1.244044  6.169336       1.735274  7.340475       1.784443  24.18740 3.587144  26.46339 3.371531  -2.275982      4.922888 
1 1 1 17 10 18 o 16.85253 3.464120  3.252602       1.302129  1.874467       1.737732  5.017236       1.966366  13.27854 4.923660  20.42652 4.874226  -7.147972      6.928240 
1 1 1 17 10 19 o 13.26894 3.698014  1.825337       1.575765  -0.6918433E-01 2.506190  3.063943       2.026426  11.21889 5.101099  15.31898 5.355372  -4.100089      7.396027 
1 1 1 17 11 0  o 90.73878 1.926590  82.52526       3.486080  80.78558       4.807508  84.45435       5.062490  89.73307 2.684076  91.74448 2.764548  0.000000       0.000000 
1 1 1 17 11 1  o 92.98149 1.039159  86.78416       1.919059  89.26370       2.588098  83.75592       2.860170  94.46410 1.369884  91.49888 1.562953  2.965218       2.078318 
1 1 1 17 11 2  o 161.2843 1.943491  254.5127       5.953753  242.3619       7.270317  279.2516       10.37386  155.6041 2.336159  166.9646 3.106605  -11.36055      3.886983 
1 1 1 17 11 3  o 272.0995 2.922452  747.6605       14.51455  754.9444       17.34062  730.6152       26.52691  274.5074 3.158498  269.6916 4.918008  4.815765       5.844904 
1 1 1 17 11 4  o 235.4596 2.326034  557.4752       10.91279  582.0823       15.01620  529.9329       15.88657  241.0119 3.115241  229.9072 3.454997  11.10477       4.652067 
1 1 1 17 11 5  o 63.10130 1.095525  39.59950       1.378145  44.05118       2.037284  35.84380       1.871264  66.35135 1.535224  59.85126 1.563262  6.500092       2.191050 
1 1 1 17 11 6  o 70.67047 1.202402  49.98856       1.699320  50.45510       2.394134  49.51488       2.412374  71.00330 1.685932  70.33765 1.714853  0.6656494      2.404804 
1 1 1 17 11 7  o 22.63505 1.264082  4.473302       0.5312188 7.157155       1.006878  3.438099       0.6253317 26.73688 1.882939  18.53322 1.687056  8.203661       2.528165 
1 1 1 17 11 8  o 47.64021 0.9401361 22.58105       0.8621504 23.19030       1.437530  22.23880       1.077430  48.13475 1.493235  47.14567 1.142660  0.9890785      1.880272 
1 1 1 17 11 9  o 93.28819 1.084169  87.10484       2.020319  87.64990       2.934965  86.61399       2.785235  93.56287 1.568446  93.01350 1.497221  0.5493622      2.168339 
1 1 1 17 11 10 o 104.7543 1.338125  110.6060       2.753728  106.2747       4.273581  113.6812       3.600955  102.9696 2.075167  106.5390 1.689971  -3.569382      2.676251 
1 1 1 17 11 11 o 68.15929 1.398713  43.72412       1.608297  51.96107       3.477620  41.48310       1.813934  71.95152 2.416641  64.36706 1.409054  7.584457       2.797425 
1 1 1 17 11 12 o 154.7787 1.573637  240.2970       4.865457  244.5775       7.081587  236.4697       6.696167  156.0713 2.268703  153.4862 2.181359  2.585144       3.147274 
1 1 1 17 11 13 o 50.89226 1.245266  26.06600       1.249475  25.56244       1.926970  26.43132       1.641264  50.45062 1.909759  51.33389 1.598617  -0.8832664     2.490533 
1 1 1 17 11 14 o 66.54918 1.221453  44.49072       1.616737  44.84789       2.421226  44.20333       2.171869  66.77202 1.813055  66.32633 1.637260  0.4456863      2.442905 
1 1 1 17 11 15 o 12.84607 3.113347  1.544226       0.9677538 2.075361       1.458274  1.126219       1.293683  14.16924 4.547823  11.52290 4.253118  2.646338       6.226694 
1 1 1 17 11 16 o 22.60259 2.397933  5.310410       1.081662  5.443451       1.589922  5.195777       1.475842  22.84197 3.480266  22.36322 3.299709  0.4787502      4.795866 
1 1 1 17 11 17 o 11.49915 3.262746  0.7876247      1.175025  1.462832       1.636187  0.6853262E-01  1.688521  12.68212 4.762623  10.31619 4.460881  2.365925       6.525491 
1 1 1 17 11 18 o 13.85117 3.334650  1.977045       1.233259  0.3994823      1.724893  3.626853       1.763947  10.52417 4.529189  17.17816 4.895509  -6.653988      6.669300 
1 1 1 17 11 19 o 12.17977 3.689331  1.003620       1.538574  2.187749       2.594261  0.3611496      1.910911  13.81006 5.727887  10.54948 4.651448  3.260582       7.378662 
1 1 1 17 12 0  o 91.35143 1.751664  83.14321       3.084552  81.66572       3.869311  85.71922       5.109098  90.27406 2.145784  92.42878 2.769282  0.000000       0.000000 
1 1 1 17 12 1  o 139.6073 1.867527  180.3357       4.905053  154.9814       5.855962  239.9495       8.979368  124.4292 2.353130  154.7853 2.900588  -30.35607      3.735054 
1 1 1 17 12 2  o 108.0619 1.261508  117.9846       2.468948  119.5770       2.936034  114.1398       4.562235  109.3329 1.342704  106.7909 2.136060  2.542038       2.523016 
1 1 1 17 12 3  o 125.3330 2.026025  157.2148       5.078557  157.2148       5.078557  ?              ?         125.3330 2.026025  ?        ?         ?              ?        
1 1 1 17 12 4  o 79.25955 1.181881  62.83851       1.873061  64.02126       2.685053  61.71737       2.614183  79.98552 1.678462  78.53359 1.664373  1.451927       2.363762 
1 1 1 17 12 5  o 102.8274 1.656733  105.8810       3.407085  105.4961       4.827658  106.2631       4.809089  102.6407 2.351728  103.0141 2.334189  -0.3734818     3.313467 
1 1 1 17 12 6  o 97.26723 1.194959  95.19427       2.281543  97.44146       2.974683  91.98354       3.555674  98.67763 1.507273  95.85684 1.854679  2.820786       2.389918 
1 1 1 17 12 7  o 28.02894 1.126250  7.221414       0.5853136 9.615447       1.105175  6.288145       0.6900328 30.99051 1.783086  25.06737 1.376357  5.923147       2.252500 
1 1 1 17 12 8  o 73.90166 1.180000  54.64446       1.733946  54.37167       2.327194  54.98488       2.599715  73.69894 1.578852  74.10438 1.754090  -0.4054337     2.360001 
1 1 1 17 12 9  o 22.89153 1.625760  4.830975       0.6328735 6.077499       1.368367  4.491775       0.7138063 24.60447 2.780729  21.17859 1.685208  3.425880       3.251520 
1 1 1 17 12 10 o 31.07180 1.300675  9.857380       0.7391440 9.214780       1.330631  10.14415       0.8888991 30.31225 2.194874  31.83134 1.396264  -1.519087      2.601351 
1 1 1 17 12 11 o 92.89847 1.209805  86.39053       2.232609  87.07429       3.364393  85.85248       2.984419  93.21693 1.804604  92.58001 1.611805  0.6369247      2.419610 
1 1 1 17 12 12 o 84.13673 1.759464  70.64753       2.523442  70.16399       2.887787  72.20928       5.189840  83.65256 1.726060  84.62090 3.066524  -0.9683380     3.518928 
1 1 1 17 12 13 o 50.70958 1.240744  25.94164       1.244330  24.90554       1.885532  26.74101       1.656188  49.79194 1.893411  51.62722 1.603987  -1.835278      2.481488 
1 1 1 17 12 14 o 23.66049 2.095335  5.632958       0.9727443 5.980971       1.551501  5.407553       1.248639  24.22440 3.202352  23.09658 2.703082  1.127815       4.190670 
1 1 1 17 12 15 o 50.48776 2.067895  26.02008       1.641505  25.95574       3.735338  26.03547       1.827416  50.14177 3.724777  50.83376 1.797443  -0.6919899     4.135790 
1 1 1 17 12 16 o 37.55244 1.739904  14.40092       1.305624  15.12275       1.892497  13.74533       1.803575  38.44869 2.461068  36.65620 2.460122  1.792492       3.479807 
1 1 1 17 12 17 o 20.85118 3.071694  4.858127       1.240170  4.209630       1.717841  5.564024       1.792256  19.27871 4.527526  22.42365 4.152436  -3.144936      6.143388 
1 1 1 17 12 18 o 12.96868 3.387453  1.731472       1.240190  2.748117       1.690946  0.5479713      1.824439  15.02393 4.902377  10.91343 4.676115  4.110502       6.774906 
1 1 1 17 12 19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 17 13 0  o 229.6744 3.434248  529.5394       13.68392  529.6958       15.82840  529.0767       27.22611  229.9449 3.443509  229.4039 5.942935  0.000000       0.000000 
1 1 1 17 13 1  o 66.22529 0.9568934 43.86327       1.267015  43.49249       1.766763  44.25589       1.817994  65.93744 1.339727  66.51314 1.366643  -0.5756989     1.913787 
1 1 1 17 13 2  o 75.03854 1.561850  45.47527       1.672157  41.61248       1.784218  73.36069       4.793876  64.49508 1.383220  85.58201 2.800750  -21.08693      3.123700 
1 1 1 17 13 3  o 242.3715 2.716856  590.9907       12.47549  594.2073       15.37812  584.7988       21.33653  243.4758 3.158040  241.2672 4.421764  2.208603       5.433711 
1 1 1 17 13 4  o 107.0785 1.945228  109.6064       3.595461  104.8215       4.104159  125.3991       7.456136  102.3308 2.005339  111.8262 3.333805  -9.495377      3.890455 
1 1 1 17 13 5  f 102.6086 1.524237  107.0170       3.060174  114.5517       4.022596  96.66573       4.714854  106.9766 1.880129  98.24058 2.399647  8.736015       3.048474 
1 1 1 17 13 6  o 70.26563 1.160271  49.40211       1.630114  48.86054       2.274648  49.97391       2.337286  69.87033 1.627764  70.66092 1.653875  -0.7905884     2.320543 
1 1 1 17 13 7  o 99.16799 1.309884  98.44445       2.597043  99.58401       3.731343  97.37373       3.616877  99.72311 1.870852  98.61287 1.833876  1.110245       2.619769 
1 1 1 17 13 8  o 154.9471 1.602394  240.8063       4.922253  239.4287       7.460253  241.8683       6.550394  154.5301 2.413851  155.3642 2.108078  -0.8340454     3.204788 
1 1 1 17 13 9  o 60.57748 0.9962983 36.61514       1.197456  37.63158       1.822604  35.84315       1.588374  61.31153 1.486347  59.84343 1.327108  1.468105       1.992597 
1 1 1 17 13 10 o 62.89252 1.321328  40.63713       1.541767  36.87631       2.682619  42.49207       1.884001  60.63900 2.211958  65.14604 1.445983  -4.507038      2.642655 
1 1 1 17 13 11 f 66.77547 1.115471  44.63141       1.465781  44.85643       2.289807  44.47520       1.907913  66.90793 1.711162  66.64301 1.431443  0.2649155      2.230943 
1 1 1 17 13 12 o 123.1114 1.365162  152.1934       3.357984  152.3945       4.860039  152.0097       4.645064  123.1779 1.972773  123.0450 1.887547  0.1328812      2.730323 
1 1 1 17 13 13 f 64.51023 1.280169  41.57037       1.591917  42.77138       2.645889  40.88894       1.992999  65.19486 2.029216  63.82560 1.561285  1.369267       2.560337 
1 1 1 17 13 14 o 52.17947 1.260979  27.42816       1.301292  27.16043       1.989115  27.62848       1.720567  51.93220 1.915108  52.42675 1.640925  -0.4945526     2.521958 
1 1 1 17 13 15 o 62.25770 1.269502  38.82389       1.571871  41.42341       2.378190  36.80731       2.094634  64.07867 1.855680  60.43673 1.732915  3.641933       2.539004 
1 1 1 17 13 16 o 44.35675 2.134373  20.66333       1.719595  21.07132       2.057344  19.71761       3.132319  45.43655 2.263975  43.27694 3.618924  2.159607       4.268746 
1 1 1 17 13 17 o 24.51212 2.578898  6.419017       1.261890  6.374442       1.730685  6.469612       1.843848  24.46841 3.536569  24.55582 3.754402  -0.8740997E-01 5.157795 
1 1 1 17 13 18 o 13.96368 3.819556  1.757411       1.477180  3.625419       2.552185  0.8163915      1.811433  16.63822 5.990539  11.28915 4.740200  5.349071       7.639113 
1 1 1 17 13 19 o 12.99827 4.749803  0.000000       0.000000  ?              ?         2.062148       1.609663  ?        ?         12.99827 4.749803  ?              ?        
1 1 1 17 14 0  o 108.1965 1.907813  116.7786       3.942452  115.3644       4.891039  119.4018       6.661355  107.3051 2.281330  109.0879 3.058518  0.000000       0.000000 
1 1 1 17 14 1  o 109.8391 1.287402  121.1613       2.583539  121.7892       3.084607  119.6856       4.728744  110.3342 1.397848  109.3441 2.162322  0.9900742      2.574804 
1 1 1 17 14 2  o 19.75969 2.756230  2.509450       0.4569020 2.384948       0.4648263 6.067855       2.485026  15.43905 1.505360  24.08034 5.302935  -8.641293      5.512461 
1 1 1 17 14 3  o 20.79249 3.319235  5.383712       0.9365666 5.715909       0.9928911 2.702456       2.820810  23.89497 2.077615  17.69000 6.304982  6.204967       6.638470 
1 1 1 17 14 4  o 163.4485 1.878653  268.6204       5.835663  270.8349       7.222253  264.4552       9.904942  164.4693 2.195624  162.4278 3.049029  2.041473       3.757305 
1 1 1 17 14 5  o 25.70649 2.689646  5.892954       1.149842  8.036824       2.607185  5.375265       1.281170  28.25591 4.613522  23.15707 2.766261  5.098837       5.379292 
1 1 1 17 14 6  o 107.9953 1.355153  116.7601       2.926713  118.6392       4.173439  114.9417       4.105396  108.8501 1.917058  107.1406 1.915892  1.709518       2.710305 
1 1 1 17 14 7  f 44.73167 2.381342  23.72172       1.630930  14.48073       3.338916  26.61747       1.869077  37.90540 4.404276  51.55793 1.812599  -13.65254      4.762684 
1 1 1 17 14 8  o 129.6377 1.452717  168.2258       3.704126  167.3645       4.814025  169.4759       5.799355  129.2561 1.862205  130.0194 2.230188  -0.7633362     2.905433 
1 1 1 17 14 9  o 9.587772 2.175683  0.9983675      0.4468067 -0.3619390     1.208318  1.213829       0.4808918 8.379872 3.696294  10.79567 2.296038  -2.415799      4.351366 
1 1 1 17 14 10 o 162.8574 1.701968  266.7369       5.515087  272.5331       7.478277  259.8255       8.166047  164.8327 2.268444  160.8820 2.537900  3.950729       3.403935 
1 1 1 17 14 11 f 146.8820 1.707229  216.6828       5.014551  221.4524       7.151555  212.0696       7.033217  148.4734 2.408363  145.2906 2.420396  3.182724       3.414459 
1 1 1 17 14 12 o 82.58540 1.150151  68.55528       1.894721  66.34222       2.754458  70.54294       2.610420  81.30653 1.693873  83.86427 1.556336  -2.557739      2.300302 
1 1 1 17 14 13 o 42.13323 1.313156  17.47579       1.065544  19.29111       1.801189  16.49846       1.321609  43.74875 2.058560  40.51772 1.630903  3.231037       2.626312 
1 1 1 17 14 14 o 42.66286 1.409348  18.17212       1.176426  19.15798       1.890389  17.54899       1.502914  43.56765 2.169487  41.75808 1.799548  1.809563       2.818696 
1 1 1 17 14 15 o 16.61648 2.815846  3.100911       0.9779863 1.746975       1.498852  4.104694       1.290564  13.28844 4.609580  19.94451 3.235388  -6.656064      5.631692 
1 1 1 17 14 16 o 58.18569 1.492607  34.54331       1.734237  32.93006       2.479575  36.08817       2.426450  56.81697 2.182073  59.55441 2.037171  -2.737438      2.985214 
1 1 1 17 14 17 o 19.76362 3.281893  4.380701       1.366949  6.709496       2.031609  2.454321       1.847759  24.72886 4.107769  14.79839 5.119522  9.930467       6.563785 
1 1 1 17 14 18 o 9.100601 3.006489  -1.143084      1.348813  -0.1464744     2.021710  -1.942518      1.810704  10.20440 4.619937  7.996803 3.848646  2.207596       6.012978 
1 1 1 17 15 0  o 188.2832 2.846720  355.1091       10.71431  355.1091       10.71431  355.1091       10.71431  188.2832 2.846720  188.2832 2.846720  0.000000       0.000000 
1 1 1 17 15 1  o 168.0768 1.683175  283.1476       5.617905  285.0048       7.523879  280.8075       8.445601  168.7149 2.229761  167.4386 2.521999  1.276276       3.366350 
1 1 1 17 15 2  o 123.3451 1.410338  151.7851       3.151953  151.1001       3.732278  153.4888       5.885597  122.8873 1.518578  123.8030 2.377001  -0.9157486     2.820676 
1 1 1 17 15 3  o 161.6927 1.946268  263.4279       6.228626  273.5150       8.327987  250.6221       9.383364  165.2505 2.519806  158.1349 2.966885  7.115601       3.892535 
1 1 1 17 15 4  o 157.9007 2.084566  248.1572       6.542541  234.6838       8.694460  265.7464       9.934048  153.0099 2.841144  162.7915 3.051157  -9.781616      4.169131 
1 1 1 17 15 5  o 55.21901 1.146846  30.50865       1.266039  30.81891       1.820316  30.21795       1.762009  55.49031 1.640210  54.94770 1.603351  0.5426178      2.293692 
1 1 1 17 15 6  o 104.5629 1.319025  109.4832       2.758378  109.3907       3.910916  109.5748       3.891032  104.5185 1.870921  104.6072 1.859829  -0.8876038E-01 2.638050 
1 1 1 17 15 7  o 106.5092 1.486052  114.0922       3.141003  109.8583       4.696125  117.5196       4.225200  104.7004 2.242649  108.3181 1.950367  -3.617699      2.972105 
1 1 1 17 15 8  o 93.65808 1.348110  87.79504       2.522199  89.51852       3.672021  86.25565       3.470370  94.52419 1.942371  92.79198 1.869973  1.732201       2.696221 
1 1 1 17 15 9  o 43.58720 1.468149  20.82469       1.014544  16.14670       2.140613  22.17993       1.152169  40.09946 2.669130  47.07495 1.223761  -6.975494      2.936298 
1 1 1 17 15 10 o 92.78693 1.458884  86.22554       2.701588  84.84575       3.689499  87.82052       3.966799  91.99449 2.005283  93.57936 2.119484  -1.584869      2.917768 
1 1 1 17 15 11 f 79.04654 1.351587  64.12017       1.990895  58.53315       3.441100  66.93136       2.440908  76.35361 2.253397  81.73947 1.493102  -5.385857      2.703175 
1 1 1 17 15 12 o 35.10499 1.394083  12.40542       0.9067484 12.31430       1.620042  12.44699       1.094194  34.98024 2.315653  35.22974 1.552941  -0.2495003     2.788167 
1 1 1 17 15 13 o 27.77007 2.526714  7.785005       1.299680  7.605854       1.559560  8.192263       2.351404  27.37222 2.848800  28.16792 4.173904  -0.7956963     5.053429 
1 1 1 17 15 14 o 24.45391 2.115557  6.303869       0.9913471 5.220962       1.560785  7.036176       1.283495  22.55372 3.460149  26.35410 2.435096  -3.800379      4.231114 
1 1 1 17 15 15 o 59.81612 1.256931  36.01132       1.496741  37.73008       2.246479  34.63932       2.007112  61.07138 1.839224  58.56084 1.713698  2.510540       2.513863 
1 1 1 17 15 16 o 66.22668 1.463148  44.42793       1.932883  40.91207       2.627108  48.57727       2.853983  63.38331 2.072397  69.07005 2.066006  -5.686745      2.926297 
1 1 1 17 15 17 o 36.89169 2.233301  14.51782       1.638282  13.09771       2.349504  15.86171       2.285579  34.98749 3.357634  38.79589 2.945646  -3.808399      4.466602 
1 1 1 17 15 18 o 11.01504 4.919204  0.000000       0.000000  ?              ?         0.3121826      2.219219  ?        ?         11.01504 4.919204  ?              ?        
1 1 1 17 16 0  o 53.69381 1.927336  28.95475       2.063895  28.95475       2.063895  28.95475       2.063895  53.69381 1.927336  53.69381 1.927336  0.000000       0.000000 
1 1 1 17 16 1  o 131.1773 1.446107  171.2627       3.780992  160.6210       5.096088  184.2942       5.639346  126.6726 2.011520  135.6821 2.078146  -9.009537      2.892215 
1 1 1 17 16 2  o 39.98040 1.097301  15.75368       0.8627203 14.76606       1.108374  17.27179       1.374172  38.41623 1.442585  41.54456 1.653853  -3.128330      2.194603 
1 1 1 17 16 3  o 79.04033 1.159256  62.09227       1.789746  60.58568       2.283479  64.49194       2.881862  77.81203 1.467305  80.26862 1.795136  -2.456589      2.318512 
1 1 1 17 16 4  o 50.90701 1.368727  25.93077       1.393556  25.93077       1.393556  ?              ?         50.90701 1.368727  ?        ?         ?              ?        
1 1 1 17 16 5  o 120.2505 1.459657  144.9314       3.341333  145.1614       4.135811  144.4992       5.669853  120.4171 1.717285  120.0839 2.360789  0.3332672      2.919313 
1 1 1 17 16 6  o 71.63110 1.184024  51.36294       1.694909  51.49810       2.447789  51.23845       2.349178  71.72006 1.706488  71.54214 1.641814  0.1779175      2.368049 
1 1 1 17 16 7  o 52.32710 1.269284  27.42377       1.328288  27.03122       1.873308  27.82068       1.883701  51.95015 1.802986  52.70406 1.787055  -0.7539024     2.538568 
1 1 1 17 16 8  o 99.14203 1.689920  97.74992       3.266368  102.1499       5.293908  95.04517       4.150620  100.9005 2.623332  97.38359 2.131067  3.516884       3.379840 
1 1 1 17 16 9  o 136.2878 1.504767  185.6350       4.039481  182.8448       5.255322  189.6638       6.314900  135.0700 1.945407  137.5056 2.296233  -2.435608      3.009534 
1 1 1 17 16 10 o 91.56621 1.469925  84.05511       2.504897  84.01237       3.030819  84.14725       4.449408  91.57658 1.654800  91.55584 2.429888  0.2074432E-01  2.939850 
1 1 1 17 16 11 o 22.84226 1.743870  5.268162       0.6886714 5.205293       1.375491  5.289194       0.7955665 22.71834 3.027270  22.96618 1.732039  -0.2478371     3.487739 
1 1 1 17 16 12 o 52.29222 1.144763  27.50048       1.167123  27.13032       1.865464  27.73856       1.496108  51.98302 1.794301  52.60143 1.422117  -0.6184158     2.289527 
1 1 1 17 16 13 o 59.33824 1.180225  35.35669       1.391510  35.66077       2.094764  35.11654       1.861592  59.54992 1.758831  59.12656 1.574243  0.4233551      2.360451 
1 1 1 17 16 14 o 40.37936 1.457296  15.85513       1.127268  18.56203       1.948901  14.49420       1.381889  42.83104 2.275104  37.92767 1.821743  4.903378       2.914591 
1 1 1 17 16 15 f 45.50141 1.397465  21.04166       1.265755  20.35562       1.864690  21.62788       1.723706  44.77801 2.082149  46.22481 1.864482  -1.446796      2.794930 
1 1 1 17 16 16 o 16.43373 3.256077  3.009837       1.176314  1.741214       1.670979  4.256172       1.656236  13.34252 4.842958  19.52494 4.353610  -6.182423      6.512155 
1 1 1 17 16 17 o 15.65146 3.554461  2.583311       1.418453  0.6460741      1.939305  4.811997       2.080076  11.46407 4.863372  19.83884 5.185017  -8.374776      7.108923 
1 1 1 17 16 18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 17 17 0  o 46.28011 1.381890  21.48146       1.276567  21.48146       1.276567  21.48146       1.276567  46.28011 1.381890  46.28011 1.381890  0.000000       0.000000 
1 1 1 17 17 1  o 115.4946 1.219517  133.6523       2.808561  135.5463       3.842010  131.4785       4.115934  116.3785 1.650652  114.6107 1.795615  1.767853       2.439034 
1 1 1 17 17 2  o 60.15447 1.026798  36.12873       1.196204  35.89035       1.510874  36.52916       1.958191  59.89393 1.261292  60.41501 1.620616  -0.5210762     2.053595 
1 1 1 17 17 3  o 130.1500 1.613396  170.4257       4.150387  174.9591       5.507171  164.4659       6.314342  132.1803 2.083204  128.1198 2.464234  4.060547       3.226792 
1 1 1 17 17 4  o 151.5343 1.748149  231.8929       5.080983  236.5622       6.377257  223.7769       8.407644  153.6878 2.074745  149.3808 2.814166  4.307007       3.496297 
1 1 1 17 17 5  o 89.71965 1.641822  79.13812       2.284831  78.26508       2.523416  83.11105       5.383049  88.43185 1.426758  91.00745 2.957478  -2.575600      3.283643 
1 1 1 17 17 6  o 138.5906 2.260693  0.000000       0.000000  ?              ?         192.4997       6.266217  ?        ?         138.5906 2.260693  ?              ?        
1 1 1 17 17 7  o 82.43045 2.004516  66.75581       2.615836  70.65520       6.009440  65.84426       2.905544  83.78268 3.586326  81.07821 1.791816  2.704475       4.009032 
1 1 1 17 17 8  o 106.3641 1.448661  113.3122       3.080453  116.0817       4.434690  110.7299       4.282151  107.6178 2.060389  105.1104 2.036977  2.507347       2.897323 
1 1 1 17 17 9  o 26.35885 3.496295  7.868786       1.339729  8.233107       1.474817  6.148924       3.204372  28.63612 2.575099  24.08157 6.501167  4.554554       6.992590 
1 1 1 17 17 10 o 86.90112 1.295513  77.07082       2.174097  70.10985       3.479367  81.52956       2.784656  83.59164 2.081170  90.21060 1.543420  -6.618965      2.591025 
1 1 1 17 17 11 o 87.54473 1.141973  77.04854       1.995054  73.17417       2.868047  80.68085       2.777019  85.39663 1.679251  89.69283 1.548072  -4.296204      2.283946 
1 1 1 17 17 12 o 47.19704 1.145790  22.37488       1.040226  22.33990       1.725000  22.39487       1.304002  47.14142 1.829601  47.25266 1.379819  -0.1112404     2.291580 
1 1 1 17 17 13 o 33.47092 2.451130  11.61605       1.081454  11.24809       3.023302  11.67004       1.158079  32.87511 4.598162  34.06674 1.699721  -1.191628      4.902259 
1 1 1 17 17 14 o 14.33685 2.863551  2.293439       0.8864018 1.318689       1.467117  2.853807       1.112385  12.31919 4.531392  16.35450 3.502312  -4.035304      5.727102 
1 1 1 17 17 15 o 51.00416 1.285160  26.44849       1.303008  25.18561       1.923801  27.51888       1.771117  49.83426 1.930199  52.17405 1.697316  -2.339790      2.570321 
1 1 1 17 17 16 o 17.66896 3.182381  3.332010       1.216943  1.532114       1.624992  5.630597       1.836361  12.78924 4.757465  22.54868 4.228088  -9.759432      6.364763 
1 1 1 17 17 17 o 14.30621 6.640531  0.000000       0.000000  ?              ?         0.8674052E-02  4.558912  ?        ?         14.30621 6.640531  ?              ?        
1 1 1 17 17 18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 17 18 0  o 34.49276 1.499781  11.96906       1.030416  11.96906       1.030416  11.96906       1.030416  34.49276 1.499781  34.49276 1.499781  0.000000       0.000000 
1 1 1 17 18 1  o 104.8481 1.134037  110.1072       2.372335  111.3322       3.254488  108.7182       3.465414  105.4740 1.542791  104.2221 1.662514  1.251976       2.268074 
1 1 1 17 18 2  o 117.4051 1.398936  139.1709       3.171151  142.6290       4.020636  133.4787       5.158405  119.3718 1.684081  115.4383 2.234269  3.933449       2.797872 
1 1 1 17 18 3  o 92.66064 1.215328  85.85769       2.160908  85.62005       2.697403  86.28342       3.610411  92.49567 1.458124  92.82562 1.944728  -0.3299561     2.430657 
1 1 1 17 18 4  o 148.1082 1.716979  222.0168       4.906898  228.4470       6.223491  211.4518       7.977376  151.0184 2.060508  145.1981 2.747066  5.820251       3.433957 
1 1 1 17 18 5  o 128.7349 1.615551  167.0186       4.111430  172.8746       5.472267  159.4286       6.230035  131.3639 2.082865  126.1059 2.470160  5.258003       3.231102 
1 1 1 17 18 6  o 47.95098 1.310685  23.01281       1.256972  23.01281       1.256972  ?              ?         47.95098 1.310685  ?        ?         ?              ?        
1 1 1 17 18 7  o 87.01817 1.466352  75.93746       2.549854  74.02075       3.651172  77.76225       3.562537  85.94102 2.124231  88.09531 2.021979  -2.154297      2.932705 
1 1 1 17 18 8  o 103.6896 1.646559  107.3838       3.276261  106.1815       4.081965  109.5606       5.492544  102.9235 1.983008  104.4557 2.629127  -1.532112      3.293119 
1 1 1 17 18 9  o 78.62213 1.338398  61.91661       2.103258  62.99788       3.038000  60.92132       2.914739  79.27872 1.916025  77.96555 1.869248  1.313171       2.676797 
1 1 1 17 18 10 o 119.3776 1.533823  143.0473       3.661917  142.1020       5.191528  143.9833       5.166032  118.9825 2.181636  119.7727 2.156599  -0.7901764     3.067646 
1 1 1 17 18 11 o 61.01959 1.176551  37.24848       1.337510  37.66090       2.376826  37.05736       1.618006  61.22937 1.940920  60.80981 1.330382  0.4195557      2.353101 
1 1 1 17 18 12 o 28.51167 1.521286  8.130225       0.8056608 8.394847       1.446099  8.011121       0.9701762 28.79958 2.510625  28.22375 1.718723  0.5758266      3.042572 
1 1 1 17 18 13 o 27.61739 1.677641  7.782409       0.8666140 7.510152       1.508763  7.916458       1.058675  27.19765 2.773701  28.03713 1.887987  -0.8394775     3.355281 
1 1 1 17 18 14 o 19.48361 3.572071  4.233168       1.303142  4.321242       1.524407  3.994107       2.511491  20.03326 3.945210  18.93396 5.956012  1.099293       7.144142 
1 1 1 17 18 15 o 28.13947 1.875004  8.122271       1.048321  8.362071       1.584538  7.935601       1.398019  28.46757 2.783058  27.81138 2.513394  0.6561852      3.750008 
1 1 1 17 18 16 o 27.18683 4.058774  11.29745       1.781865  4.613548       4.301740  12.68177       1.957713  19.46725 7.617798  34.90640 2.804232  -15.43915      8.117547 
1 1 1 17 18 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 17 18 18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 17 19 0  o 25.98696 1.872974  6.844341       0.9459134 6.056007       1.238295  7.948852       1.465728  24.17939 2.614371  27.79454 2.682759  0.000000       0.000000 
1 1 1 17 19 1  o 9.631777 2.471079  0.7345368      0.6286954 1.054891       0.8644283 0.3747920      0.9160330 10.54233 3.505144  8.721230 3.484091  1.821095       4.942158 
1 1 1 17 19 2  o 62.46763 1.040939  39.18073       1.274170  39.70308       1.650573  38.41040       2.004435  62.98988 1.310189  61.94538 1.617905  1.044498       2.081877 
1 1 1 17 19 3  o 36.94987 1.170302  13.54604       0.8314187 13.23807       1.035635  14.10438       1.394449  36.36957 1.423766  37.53017 1.857771  -1.160603      2.340603 
1 1 1 17 19 4  o 54.78001 1.060996  29.94929       1.125264  29.69374       1.419975  30.38067       1.844900  54.47300 1.303375  55.08701 1.674532  -0.6140099     2.121991 
1 1 1 17 19 5  o 105.6710 1.444489  111.9804       3.031887  112.7153       4.064267  111.0582       4.552645  106.0749 1.915753  105.2672 2.162424  0.8077545      2.888977 
1 1 1 17 19 6  o 57.49285 1.353116  32.31140       1.382676  31.40710       1.608616  34.86942       2.705500  56.01310 1.435928  58.97260 2.293862  -2.959499      2.706232 
1 1 1 17 19 7  o 114.6844 1.595683  131.9119       3.610320  131.7627       5.582490  132.0191       4.733445  114.6024 2.435591  114.7663 2.062209  -0.1639709     3.191365 
1 1 1 17 19 8  o 102.0988 1.392437  104.4829       2.843252  104.1310       4.030814  104.8315       4.011190  101.9267 1.977311  102.2709 1.961062  -0.3442078     2.784874 
1 1 1 17 19 9  o 28.76175 2.094416  8.421127       1.187811  9.861301       1.661127  6.914257       1.699156  31.32530 2.651414  26.19819 3.242887  5.127111       4.188832 
1 1 1 17 19 10 o 34.00989 2.044648  12.42019       1.302106  15.44310       1.723668  8.402104       1.987243  39.20349 2.198360  28.81629 3.448124  10.38720       4.089296 
1 1 1 17 19 11 o 57.98044 1.211738  31.16704       1.202153  38.81453       2.570087  29.02527       1.360114  62.13847 2.068032  53.82241 1.263520  8.316055       2.423476 
1 1 1 17 19 12 o 43.80878 1.203845  19.70476       1.000338  17.92429       1.666870  20.70696       1.250575  42.18975 1.975444  45.42780 1.376442  -3.238049      2.407690 
1 1 1 17 19 13 o 37.50410 1.382195  14.05616       1.021165  14.92413       1.608067  13.46962       1.321914  38.44208 2.091546  36.56614 1.807565  1.875942       2.764391 
1 1 1 17 19 14 f 36.52530 1.424460  13.60269       1.017257  13.14903       1.602917  13.90862       1.316297  35.95624 2.228983  37.09436 1.774255  -1.138123      2.848920 
1 1 1 17 19 15 o 51.86759 1.333402  27.72222       1.361519  23.31607       1.988853  31.60834       1.867800  47.84668 2.078360  55.88850 1.671006  -8.041821      2.666804 
1 1 1 17 19 16 o 42.75210 3.719972  26.61424       2.091303  12.35849       4.260520  31.13928       2.400373  30.47388 7.113101  55.03032 2.180955  -24.55644      7.439944 
1 1 1 17 19 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 17 20 0  o 76.90949 1.438451  58.53195       2.006159  57.46629       2.372206  61.20802       3.759180  75.73959 1.567524  78.07939 2.412349  0.000000       0.000000 
1 1 1 17 20 1  o 75.72835 1.052673  57.08618       1.569502  59.13050       2.464774  55.69190       2.035536  76.85721 1.603477  74.59949 1.364310  2.257721       2.105345 
1 1 1 17 20 2  o 146.5136 1.689293  216.4194       4.753093  219.8010       5.967852  210.5532       7.860188  148.1364 2.014310  144.8908 2.712451  3.245514       3.378585 
1 1 1 17 20 3  f 150.8207 1.837151  228.1952       5.443186  228.5851       7.067417  227.6268       8.533968  151.0189 2.339912  150.6225 2.832898  0.3963318      3.674303 
1 1 1 17 20 4  o 77.60986 1.489225  61.41302       2.264605  53.90338       3.437001  67.17447       3.010484  73.32454 2.343691  81.89519 1.838010  -8.570648      2.978451 
1 1 1 17 20 5  o 113.0078 1.408824  128.2682       3.059699  129.0689       3.835804  126.8674       5.073315  113.5259 1.689396  112.4897 2.255013  1.036217       2.817648 
1 1 1 17 20 6  o 39.70741 1.658533  15.85832       1.278758  16.01661       1.628671  15.60389       2.064844  39.97980 2.036868  39.43503 2.618033  0.5447655      3.317066 
1 1 1 17 20 7  o 79.27356 1.335039  62.48452       2.102058  67.00645       3.204942  59.07076       2.784681  81.76443 1.959864  76.78270 1.813352  4.981728       2.670077 
1 1 1 17 20 8  o 143.2617 1.696215  205.9964       4.859891  204.8681       6.888360  207.1146       6.857592  142.8685 2.410734  143.6549 2.386828  -0.7863922     3.392431 
1 1 1 17 20 9  f 56.13655 2.133254  31.13281       1.980396  32.83566       4.282963  30.66973       2.233503  56.98264 3.758129  55.29045 2.019791  1.692188       4.266508 
1 1 1 17 20 10 o 29.62801 2.106347  8.839816       1.232651  8.659757       1.613454  9.092249       1.910385  29.29037 2.754238  29.96564 3.187626  -0.6752663     4.212694 
1 1 1 17 20 11 f 16.31355 3.941235  2.609631       1.518546  2.599828       2.459968  2.615666       1.930211  16.59549 5.890618  16.03161 5.237744  0.5638733      7.882471 
1 1 1 17 20 12 o 43.86723 1.172610  19.49163       0.9897872 18.79323       1.624924  19.90362       1.248042  43.20481 1.880490  44.52966 1.401361  -1.324841      2.345219 
1 1 1 17 20 13 f 30.11634 1.499420  8.707630       0.8607519 10.67643       1.515414  7.769931       1.045833  32.47149 2.333453  27.76120 1.883624  4.710281       2.998840 
1 1 1 17 20 14 o 10.76896 2.696462  1.009335       0.8051152 -0.2314120     1.329077  1.728561       1.011909  8.834984 3.888604  12.70293 3.736626  -3.867943      5.392923 
1 1 1 17 20 15 o 34.39433 1.817134  12.20977       1.200750  11.97470       1.983105  12.34583       1.508758  33.99699 2.916589  34.79168 2.168273  -0.7946892     3.634268 
1 1 1 17 20 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 17 20 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 17 21 0  o 21.46909 3.452467  8.459742       0.8579699 9.442784       0.9226850 2.180164       2.332022  30.60994 1.515065  12.32825 6.736668  0.000000       0.000000 
1 1 1 17 21 1  o 103.1396 1.325912  107.4895       2.701250  99.47365       4.063825  113.8348       3.615623  99.64985 2.039052  106.6293 1.695418  -6.979431      2.651825 
1 1 1 17 21 2  o 79.88082 1.271271  63.73151       2.018227  65.35603       3.046017  62.46022       2.694591  80.78020 1.885373  78.98144 1.705838  1.798767       2.542542 
1 1 1 17 21 3  o 98.83417 1.405556  97.04411       2.758925  91.34425       3.652067  104.6211       4.210713  95.48930 1.912291  102.1790 2.060459  -6.689720      2.811112 
1 1 1 17 21 4  o 65.08711 1.099103  42.58671       1.387580  43.13312       1.765486  41.70380       2.244211  65.64552 1.344711  64.52869 1.738925  1.116829       2.198206 
1 1 1 17 21 5  o 51.51450 1.260242  26.57858       1.298105  26.57358       1.856056  26.58336       1.816190  51.50889 1.801685  51.52011 1.762603  -0.1122665E-01 2.520483 
1 1 1 17 21 6  o 115.0195 1.460323  132.5670       3.217505  132.4089       4.009505  132.8529       5.392223  114.9651 1.743793  115.0740 2.342937  -0.1089249     2.920645 
1 1 1 17 21 7  o 64.60569 1.195172  42.00642       1.471764  42.46607       1.828781  41.16148       2.479493  65.12700 1.404011  64.08438 1.934554  1.042618       2.390344 
1 1 1 17 21 8  o 39.84164 2.208650  15.56925       1.444487  15.26872       1.622788  16.71583       3.169729  39.01570 2.079661  40.66757 3.897121  -1.651875      4.417300 
1 1 1 17 21 9  o 76.80840 1.343640  58.99801       2.060335  62.45216       3.026705  56.01533       2.812572  78.89420 1.918205  74.72260 1.882009  4.171600       2.687279 
1 1 1 17 21 10 o 106.4815 1.856010  113.2259       3.681700  117.2814       6.578028  111.3760       4.442754  107.7048 3.053732  105.2582 2.110408  2.446564       3.712021 
1 1 1 17 21 11 o 22.23287 2.912260  5.248417       1.231937  5.460240       1.585977  4.926184       1.956121  23.10890 3.431528  21.35683 4.706340  1.752068       5.824519 
1 1 1 17 21 12 o 20.42380 2.024314  3.961586       0.7180867 4.814164       1.491252  3.704219       0.8193333 21.68806 3.437956  19.15954 2.138187  2.528519       4.048628 
1 1 1 17 21 13 o 13.64076 2.788278  1.977208       0.7707550 1.909834       1.367786  2.008556       0.9329904 13.58988 4.408730  13.69164 3.414831  -0.1017599     5.576555 
1 1 1 17 21 14 o 13.64492 2.787579  2.117008       0.8545920 1.001758       1.405123  2.771726       1.076603  11.30268 4.367886  15.98715 3.464673  -4.684464      5.575158 
1 1 1 17 21 15 o 24.11524 4.176075  8.043484       2.188484  2.802532       4.047214  10.20917       2.601650  17.52110 7.198290  30.70939 4.235920  -13.18829      8.352149 
1 1 1 17 21 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 17 21 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 17 22 0  o 99.86334 1.404870  99.65915       2.789262  97.27554       3.741032  102.6428       4.185510  98.53014 1.899996  101.1965 2.069940  0.000000       0.000000 
1 1 1 17 22 1  o 46.80479 0.9984153 21.78212       0.9309375 20.32671       1.250537  23.59125       1.394244  45.06361 1.387524  48.54597 1.436004  -3.482361      1.996831 
1 1 1 17 22 2  o 23.32279 1.813635  5.081367       0.8020965 4.365891       0.9657599 6.672290       1.440113  20.86617 2.314177  25.77941 2.793147  -4.913242      3.627269 
1 1 1 17 22 3  o 45.95858 1.132928  21.28760       1.030089  22.22648       1.378004  20.09851       1.550787  47.11959 1.462241  44.79756 1.730883  2.322033       2.265857 
1 1 1 17 22 4  o 128.1794 2.058029  166.8008       4.749043  169.2460       5.628044  160.7549       8.849757  129.9463 2.165527  126.4126 3.500348  3.533707       4.116059 
1 1 1 17 22 5  o 76.42110 1.161822  58.50618       1.717329  58.54505       2.168974  58.44087       2.811517  76.47030 1.418181  76.37189 1.840675  0.9841156E-01  2.323644 
1 1 1 17 22 6  o 16.78908 2.742669  2.864841       0.8784270 2.589925       1.100651  3.347185       1.457902  15.72471 3.579066  17.85345 4.156827  -2.128737      5.485337 
1 1 1 17 22 7  o 67.62093 1.194964  46.48555       1.567751  48.88935       2.018212  42.82801       2.489504  69.87440 1.444171  65.36745 1.904239  4.506943       2.389928 
1 1 1 17 22 8  o 106.7539 1.465448  113.8320       3.115321  119.7180       4.669763  109.1115       4.181950  109.2178 2.137822  104.2901 2.004959  4.927628       2.930895 
1 1 1 17 22 9  o 50.48410 1.592632  26.06374       1.565668  27.76925       2.037264  23.60320       2.447001  52.57517 1.937477  48.39304 2.528257  4.182129       3.185263 
1 1 1 17 22 10 o 45.84778 2.958978  23.80247       2.006917  18.16134       4.572998  25.14813       2.233496  41.72644 5.479738  49.96912 2.234877  -8.242683      5.917956 
1 1 1 17 22 11 o 20.82058 3.027009  4.729762       1.211935  5.377733       1.572749  3.782534       1.901556  22.94525 3.427179  18.69592 4.990548  4.249323       6.054018 
1 1 1 17 22 12 o 52.79781 1.517396  27.63904       1.566870  25.80238       1.989049  30.64265       2.543630  50.57372 1.966485  55.02190 2.311471  -4.448181      3.034791 
1 1 1 17 22 13 o 30.16935 1.541288  8.975211       0.8779495 10.08111       1.554509  8.457241       1.063866  31.42406 2.473438  28.91465 1.839666  2.509405       3.082575 
1 1 1 17 22 14 o 23.99562 1.980086  5.522846       0.8720576 7.059898       1.666624  4.943363       1.023325  26.00920 3.203912  21.98204 2.327639  4.027153       3.960171 
1 1 1 17 22 15 f 15.14519 4.677982  1.120362       2.682969  0.7335979      4.023228  1.430113       3.600458  15.07601 6.684998  15.21437 6.545599  -0.1383581     9.355964 
1 1 1 17 22 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 17 22 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 17 23 0  o 198.7884 2.582370  395.0120       10.21873  377.0914       13.73983  417.1944       15.28655  193.7860 3.547757  203.7907 3.753392  0.000000       0.000000 
1 1 1 17 23 1  o 85.68600 1.132134  72.81553       1.847862  71.27691       2.276456  75.78768       3.163949  84.38746 1.348812  86.98455 1.818685  -2.597092      2.264268 
1 1 1 17 23 2  o 146.1440 2.347355  214.1551       6.861035  214.1551       6.861035  ?              ?         146.1440 2.347355  ?        ?         ?              ?        
1 1 1 17 23 3  o 200.7230 2.985653  395.6096       9.325371  389.3478       10.30097  424.0494       21.95280  196.9839 2.614672  204.4622 5.368425  -7.478348      5.971306 
1 1 1 17 23 4  o 79.88236 1.146436  63.59716       1.765386  62.75527       2.211562  65.07585       2.930964  79.17305 1.396663  80.59167 1.818404  -1.418625      2.292872 
1 1 1 17 23 5  o 61.72083 1.129288  38.34674       1.356326  39.02565       1.737009  37.28614       2.171055  62.43540 1.391045  61.00625 1.779371  1.429153       2.258577 
1 1 1 17 23 6  o 37.44191 1.391967  14.07868       0.9993253 14.14287       1.248630  13.96431       1.666793  37.57407 1.661559  37.30976 2.233722  0.2643089      2.783934 
1 1 1 17 23 7  o 57.73170 1.193807  33.21508       1.328834  32.70792       1.664379  34.10675       2.206880  57.14367 1.456311  58.31974 1.892052  -1.176075      2.387614 
1 1 1 17 23 8  o 37.82055 1.419285  13.99704       1.028514  13.16470       1.266281  15.61075       1.763162  36.22834 1.747638  39.41275 2.236792  -3.184402      2.838570 
1 1 1 17 23 9  f 36.05444 1.800882  12.73853       1.164988  12.30594       1.361822  13.91900       2.249599  35.00164 1.945370  37.10725 3.031211  -2.105618      3.601764 
1 1 1 17 23 10 o 69.34052 1.404016  48.47540       1.945413  49.28939       2.709678  47.60949       2.794753  69.95431 1.936748  68.72672 2.033237  1.227592       2.808032 
1 1 1 17 23 11 o 48.68171 2.636707  25.78192       2.100210  21.72907       4.321088  27.03546       2.403156  45.63673 4.734221  51.72668 2.322937  -6.089951      5.273414 
1 1 1 17 23 12 o 54.92553 1.628188  28.50893       1.611811  26.12439       1.872204  35.33745       3.168203  50.90835 1.838799  58.94271 2.687528  -8.034363      3.256376 
1 1 1 17 23 13 o 31.97678 1.524418  10.40396       0.9032913 10.37121       1.612664  10.41894       1.090393  31.84059 2.532403  32.11297 1.697745  -0.2723808     3.048836 
1 1 1 17 23 14 o 17.28801 4.482550  3.363714       2.034584  -0.5021458     4.712692  4.249320       2.255622  15.48139 7.027421  19.09463 5.566719  -3.613237      8.965099 
1 1 1 17 23 15 o 19.29338 7.056945  4.942326       3.553921  4.942326       3.553921  ?              ?         19.29338 7.056945  ?        ?         ?              ?        
1 1 1 17 23 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 17 24 0  o 100.3000 1.418276  100.8599       2.836928  101.4128       3.897680  100.2371       4.137057  100.6000 1.938823  100.0000 2.070506  0.000000       0.000000 
1 1 1 17 24 1  o 80.00612 0.9177395 63.98714       1.440337  63.66569       1.861196  64.46707       2.274207  79.76263 1.166709  80.24960 1.416959  -0.4869766     1.835479 
1 1 1 17 24 2  o 67.18592 1.006424  44.59537       1.299448  43.12387       1.614016  47.30651       2.190808  65.64099 1.229427  68.73085 1.593759  -3.089859      2.012848 
1 1 1 17 24 3  o 32.10382 1.322615  10.34738       0.8419075 10.48030       1.123459  10.17712       1.271513  32.34405 1.736733  31.86358 1.995245  0.4804707      2.645230 
1 1 1 17 24 4  o 86.20432 1.183092  74.27227       1.984003  73.74716       2.523444  75.12237       3.210692  85.82214 1.470159  86.58649 1.854038  -0.7643509     2.366184 
1 1 1 17 24 5  o 56.13240 1.138031  31.65712       1.237603  31.95688       1.570464  31.16591       2.010361  56.49580 1.389894  55.76899 1.802401  0.7268105      2.276061 
1 1 1 17 24 6  o 99.93803 1.657933  98.47150       2.758452  97.05772       3.119036  103.5474       5.909991  98.42857 1.584416  101.4475 2.912833  -3.018921      3.315866 
1 1 1 17 24 7  o 50.93365 1.216001  25.92525       1.187922  25.72538       1.480302  26.28679       1.990918  50.67592 1.460558  51.19139 1.944583  -0.5154686     2.432001 
1 1 1 17 24 8  o 27.80605 1.880661  7.805905       0.9700845 7.817275       1.171534  7.781106       1.730257  27.88355 2.100762  27.72855 3.119992  0.1549988      3.761323 
1 1 1 17 24 9  o 73.07244 1.297134  53.99089       1.862629  55.56459       2.438674  51.78737       2.885703  74.39469 1.639011  71.75019 2.010938  2.644501       2.594268 
1 1 1 17 24 10 o 47.46063 2.311075  24.87418       1.818457  26.74622       2.107468  19.41828       3.597792  51.52268 2.045185  43.39859 4.145057  8.124096       4.622151 
1 1 1 17 24 11 o 26.74218 2.301324  7.423134       1.196266  7.828569       1.548180  6.822394       1.884533  27.74234 2.790283  25.74202 3.660423  2.000319       4.602649 
1 1 1 17 24 12 o 15.03048 3.545907  2.453464       1.278174  3.069468       1.499379  0.8154889      2.444966  16.72155 4.416941  13.33940 5.548375  3.382151       7.091815 
1 1 1 17 24 13 o 37.37949 1.407060  13.73166       0.9528193 15.30179       1.816834  13.13598       1.119058  38.68993 2.347942  36.06906 1.551271  2.620872       2.814120 
1 1 1 17 24 14 f 17.21446 4.284690  3.471182       1.936997  0.2888116      3.905633  4.509272       2.230660  14.85432 6.586649  19.57461 5.481817  -4.720298      8.569380 
1 1 1 17 24 15 o 13.51144 5.934430  0.9289125      3.082169  0.9289125      3.082169  ?              ?         13.51144 5.934430  ?        ?         ?              ?        
1 1 1 17 24 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 17 25 0  o 30.43611 1.642671  10.24798       0.8062023 10.98109       0.9298546 8.028279       1.617991  33.03765 1.412841  27.83457 2.966034  0.000000       0.000000 
1 1 1 17 25 1  o 52.30247 0.8365101 27.32258       0.8576518 27.10147       1.105851  27.65631       1.358600  52.04168 1.062467  52.56327 1.292347  -0.5215950     1.673020 
1 1 1 17 25 2  o 98.36015 1.175130  97.33872       2.162212  98.14968       2.633904  95.66281       3.786378  99.01958 1.329991  97.70071 1.937744  1.318871       2.350261 
1 1 1 17 25 3  o 100.9068 1.281785  102.3210       2.522616  103.3939       3.237029  100.6615       4.025548  101.6052 1.592945  100.2085 2.008586  1.396667       2.563570 
1 1 1 17 25 4  o 98.67776 1.292562  97.95240       2.503299  99.58571       3.256603  95.59351       3.913677  99.70816 1.633067  97.64738 2.003985  2.060783       2.585124 
1 1 1 17 25 5  o 100.9548 1.647302  103.3447       2.856832  104.3531       3.294572  100.2881       5.735732  102.0587 1.614058  99.85090 2.872149  2.207779       3.294605 
1 1 1 17 25 6  o 78.10580 1.211653  61.01845       1.872907  60.27592       2.468945  62.02491       2.874439  77.55973 1.591641  78.65186 1.827318  -1.092133      2.423306 
1 1 1 17 25 7  o 62.80656 1.427094  37.99037       1.548541  36.47065       1.769997  42.94912       3.197257  60.31279 1.467348  65.30034 2.448117  -4.987549      2.854187 
1 1 1 17 25 8  o 72.69408 1.251323  52.39769       1.757936  50.62823       2.200264  55.52092       2.923189  71.05013 1.548389  74.33803 1.966147  -3.287903      2.502647 
1 1 1 17 25 9  o 104.5190 1.446595  110.4118       2.983910  111.9964       3.930424  108.2561       4.584440  105.4776 1.863157  103.5604 2.213413  1.917137       2.893191 
1 1 1 17 25 10 o 87.90756 1.437651  77.84966       2.524508  78.76714       3.671284  77.02669       3.477019  88.38346 2.076907  87.43166 1.988421  0.9517975      2.875302 
1 1 1 17 25 11 o 35.34548 1.862114  12.74819       1.286496  12.96646       1.661485  12.42142       2.032980  35.78703 2.321351  34.90394 2.912251  0.8830833      3.724228 
1 1 1 17 25 12 o 22.55988 3.000005  5.824820       1.277166  7.360980       1.700234  3.835592       1.934785  26.66468 3.188177  18.45509 5.082877  8.209587       6.000010 
1 1 1 17 25 13 o 13.29353 4.312048  -0.9628025E-01 1.920847  -2.427664      5.334736  0.2509982      2.058946  15.07438 7.061091  11.51268 4.951366  3.561698       8.624096 
1 1 1 17 25 14 o 13.97705 4.388060  0.3861437      2.450313  -0.2673407     3.689809  0.9016770      3.277288  13.73596 6.228892  14.21814 6.182327  -0.4821768     8.776119 
1 1 1 17 25 15 o 11.40500 5.327665  -1.117971      2.994321  -1.117971      2.994321  ?              ?         11.40500 5.327665  ?        ?         ?              ?        
1 1 1 17 25 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 17 26 0  f 121.6313 2.032928  144.7017       4.474265  139.7241       5.262633  157.6827       8.498652  118.0513 2.230737  125.2114 3.399265  0.000000       0.000000 
1 1 1 17 26 1  o 31.51241 1.004432  9.835974       0.6033359 9.599617       0.7433691 10.29220       1.032790  30.96932 1.200170  32.05550 1.610940  -1.086174      2.008865 
1 1 1 17 26 2  o 49.41341 0.9157575 24.45376       0.8392037 24.47206       1.012606  24.41363       1.499624  49.45279 1.023811  49.37402 1.518637  0.7876968E-01  1.831515 
1 1 1 17 26 3  o 157.8691 1.832598  250.3583       5.531090  250.4928       6.879718  250.1125       9.301118  158.0291 2.176725  157.7092 2.948819  0.3199158      3.665197 
1 1 1 17 26 4  o 72.65030 1.127365  52.85063       1.614073  52.70146       2.108485  53.06176       2.508581  72.53825 1.453361  72.76234 1.723818  -0.2240906     2.254730 
1 1 1 17 26 5  o 40.99659 1.501256  17.84848       1.092620  19.22485       1.307340  14.65990       1.989849  43.80752 1.492141  38.18566 2.605492  5.621861       3.002512 
1 1 1 17 26 6  o 73.52153 1.211279  54.03130       1.761900  52.89104       2.316070  55.59763       2.714497  72.62068 1.594636  74.42237 1.823710  -1.801689      2.422557 
1 1 1 17 26 7  o 76.92161 1.374590  59.34488       2.108502  60.55397       3.116698  58.32449       2.863155  77.63163 2.007363  76.21159 1.878425  1.420044       2.749180 
1 1 1 17 26 8  o 76.30703 1.531111  59.71519       2.084025  61.01025       2.460868  56.43111       3.918766  77.94000 1.578694  74.67406 2.623914  3.265945       3.062222 
1 1 1 17 26 9  o 51.69559 1.494216  26.95390       1.544229  27.33987       2.162577  26.55234       2.205804  52.08066 2.076181  51.31053 2.149465  0.7701302      2.988432 
1 1 1 17 26 10 o 29.64665 1.865150  9.206589       0.9503995 9.501833       1.103879  8.360757       1.868413  30.71519 1.796959  28.57811 3.268957  2.137081       3.730301 
1 1 1 17 26 11 o 70.00177 1.411228  49.48523       1.973587  47.78827       2.714148  51.38920       2.874932  68.73918 1.974237  71.26437 2.017089  -2.525185      2.822457 
1 1 1 17 26 12 o 17.78290 4.530785  3.339180       1.806658  3.030078       4.142273  3.411793       2.007681  18.19997 7.351458  17.36582 5.297933  0.8341484      9.061569 
1 1 1 17 26 13 o 22.33150 4.729575  5.626051       1.976569  7.122209       4.366285  5.240421       2.216709  23.37771 7.877672  21.28529 5.236199  2.092419       9.459149 
1 1 1 17 26 14 o 35.17677 3.850653  14.19355       2.559519  10.12369       3.309471  20.25112       4.037556  28.36885 6.015790  41.98469 4.808367  -13.61584      7.701306 
1 1 1 17 26 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 17 27 0  o 59.80605 1.148987  36.06086       1.334970  36.69633       1.710055  35.06930       2.136100  60.50787 1.414803  59.10423 1.810804  0.000000       0.000000 
1 1 1 17 27 1  o 96.30015 1.152809  93.52995       2.097942  94.85349       2.584857  90.97509       3.591289  97.33443 1.327823  95.26587 1.884877  2.068558       2.305618 
1 1 1 17 27 2  o 85.44062 1.226535  73.17391       2.095582  74.45344       2.957542  71.88386       2.969696  86.19287 1.715654  84.68837 1.753308  1.504501       2.453071 
1 1 1 17 27 3  o 71.21559 1.070308  50.88693       1.505281  51.30928       1.982516  50.31201       2.313089  71.57565 1.384910  70.85555 1.632257  0.7201004      2.140616 
1 1 1 17 27 4  o 160.5753 1.869197  259.2130       5.728370  258.9828       7.108502  259.6393       9.674292  160.6096 2.212976  160.5411 3.013027  0.6849670E-01  3.738395 
1 1 1 17 27 5  o 51.11777 1.164148  26.40355       1.177672  27.78318       1.581438  24.68597       1.764523  52.64117 1.502092  49.59437 1.778955  3.046799       2.328296 
1 1 1 17 27 6  o 10.65957 2.906374  0.5157584      0.9114152 -0.1977833     1.199497  1.490448       1.401918  8.574245 3.734397  12.74489 4.454471  -4.170646      5.812747 
1 1 1 17 27 7  o 54.14223 1.214787  29.55449       1.293470  30.07319       1.690703  28.82240       2.008580  54.74033 1.544294  53.54414 1.875630  1.196186       2.429574 
1 1 1 17 27 8  o 10.26778 2.826819  0.6180828      0.8344307 0.2748269      1.095190  1.093075       1.288320  9.055873 3.736535  11.47969 4.242869  -2.423820      5.653638 
1 1 1 17 27 9  o 38.62096 1.472768  15.27608       1.069671  15.76588       1.318586  14.33335       1.829335  39.59912 1.664918  37.64279 2.429862  1.956333       2.945536 
1 1 1 17 27 10 o 73.42598 1.282255  54.17224       1.807483  53.77588       2.255782  54.88313       3.020993  73.12923 1.542326  73.72272 2.048888  -0.5934982     2.564510 
1 1 1 17 27 11 o 34.21263 1.868694  12.14393       1.237572  12.67705       1.585977  11.31391       1.978917  35.29741 2.246592  33.12785 2.986787  2.169567       3.737388 
1 1 1 17 27 12 o 24.10972 4.425911  7.155236       2.182512  5.715017       3.281783  8.297332       2.922449  21.55043 6.812910  26.66902 5.651460  -5.118593      8.851822 
1 1 1 17 27 13 o 26.62325 4.772796  9.057343       2.525503  8.839750       3.929934  9.210422       3.296250  25.84066 7.288956  27.40583 6.163558  -1.565172      9.545592 
1 1 1 17 27 14 o 11.33143 5.221012  -0.6973426     2.751637  -0.6973426     2.751637  ?              ?         11.33143 5.221012  ?        ?         ?              ?        
1 1 1 17 27 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 17 28 0  o 78.50199 1.248192  62.02230       1.943235  63.88691       2.618926  59.73819       2.898605  79.83611 1.641736  77.16787 1.880595  0.000000       0.000000 
1 1 1 17 28 1  o 83.94083 1.138398  70.89911       1.747406  71.33714       2.088358  69.87644       3.190995  84.41019 1.237029  83.47148 1.911428  0.9387054      2.276796 
1 1 1 17 28 2  o 96.47974 1.086770  93.32957       2.085847  93.93616       2.813436  92.58921       3.108208  96.83793 1.452652  96.12156 1.616811  0.7163696      2.173540 
1 1 1 17 28 3  f 130.7851 1.569149  171.4251       3.946840  170.2727       4.937259  173.4655       6.569301  130.2618 1.895129  131.3083 2.501480  -1.046463      3.138298 
1 1 1 17 28 4  f 54.82275 1.057894  29.90157       1.141968  28.85834       1.478361  31.44500       1.798181  53.65779 1.377582  55.98771 1.605871  -2.329922      2.115787 
1 1 1 17 28 5  o 64.69947 1.139727  42.13462       1.466077  43.51068       1.988130  40.49446       2.170551  65.87364 1.509048  63.52530 1.708415  2.348347       2.279453 
1 1 1 17 28 6  o 11.07517 2.631298  1.072064       0.7902115 1.919557       0.9963253 -0.3650917     1.297433  13.49443 3.617058  8.655908 3.822540  4.838523       5.262597 
1 1 1 17 28 7  o 46.39489 1.616222  22.75046       1.243800  23.64071       1.424866  19.90022       2.549521  48.52357 1.468220  44.26621 2.879760  4.257355       3.232443 
1 1 1 17 28 8  o 45.63459 1.623553  21.07492       1.243606  21.10769       1.416954  20.96504       2.594736  45.83759 1.545624  45.43159 2.855652  0.4059982      3.247107 
1 1 1 17 28 9  o 10.11162 2.943968  0.3433295      0.8637094 0.1795215      1.008939  0.7926528      1.671001  8.512444 3.553902  11.71079 4.694420  -3.198350      5.887937 
1 1 1 17 28 10 f 13.23297 2.850835  1.977363       0.8648124 2.527043       1.023077  0.6014395      1.618641  15.33328 3.423625  11.13266 4.559368  4.200613       5.701670 
1 1 1 17 28 11 o 30.49982 2.444914  9.377604       1.355737  8.900160       1.595866  10.61575       2.569923  29.41621 2.712563  31.58344 4.068466  -2.167234      4.889828 
1 1 1 17 28 12 o 30.41286 4.346339  0.000000       0.000000  ?              ?         9.991986       2.643692  ?        ?         30.41286 4.346339  ?              ?        
1 1 1 17 28 13 o 17.64489 4.682413  3.621985       2.233931  5.122907       3.464274  2.553587       2.922805  19.62316 6.987878  15.66662 6.234542  3.956537       9.364826 
1 1 1 17 28 14 o 17.12688 6.232666  4.105611       2.769120  4.105611       2.769120  ?              ?         17.12688 6.232666  ?        ?         ?              ?        
1 1 1 17 28 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 17 29 0  o 84.65981 1.729393  67.64749       2.379147  64.69170       2.650767  79.89350       5.395500  80.31927 1.651700  89.00035 3.038929  0.000000       0.000000 
1 1 1 17 29 1  o 71.96514 0.9808717 52.26879       1.362104  53.33770       1.723534  50.49053       2.223031  72.97398 1.180924  70.95631 1.566479  2.017670       1.961743 
1 1 1 17 29 2  o 96.76546 1.190356  93.73791       2.180588  93.27319       2.678746  94.65074       3.754333  96.46428 1.388466  97.06664 1.933895  -0.6023636     2.380711 
1 1 1 17 29 3  o 121.2490 1.601312  147.6611       3.866799  145.0698       5.213776  150.8288       5.764575  120.0997 2.170604  122.3984 2.354841  -2.298714      3.202624 
1 1 1 17 29 4  o 95.53090 1.302147  91.65387       2.465296  91.81419       3.275093  91.44424       3.744846  95.65335 1.711960  95.40845 1.962534  0.2448959      2.604294 
1 1 1 17 29 5  o 19.72632 2.229022  4.206202       0.8168184 5.072333       1.085194  3.074116       1.240666  22.42291 2.419832  17.02972 3.744137  5.393185       4.458043 
1 1 1 17 29 6  o 42.06085 1.659062  19.20773       1.177173  20.59283       1.371655  15.33567       2.293375  45.28085 1.514608  38.84085 2.952272  6.440002       3.318124 
1 1 1 17 29 7  o 57.27859 1.336900  33.11290       1.527658  31.34955       2.198803  34.75833       2.124009  55.78405 1.970817  58.77314 1.806955  -2.989098      2.673800 
1 1 1 17 29 8  o 36.59021 1.425521  13.59348       0.9903411 13.78812       1.226832  13.22942       1.677887  37.02103 1.656940  36.15939 2.320127  0.8616447      2.851041 
1 1 1 17 29 9  o 43.48434 1.284507  19.28677       1.071030  19.88321       1.348348  18.26703       1.763042  44.46070 1.516337  42.50797 2.073778  1.952732       2.569014 
1 1 1 17 29 10 o 54.80083 1.490701  30.47005       1.632217  28.62577       2.273382  32.43217       2.344885  53.07758 2.141565  56.52408 2.074235  -3.446507      2.981401 
1 1 1 17 29 11 o 16.24268 3.794473  2.672176       1.355519  2.099976       1.634620  3.931990       2.425471  14.10315 4.820035  18.38222 5.861688  -4.279065      7.588947 
1 1 1 17 29 12 o 22.93658 3.655644  5.844004       1.331198  5.721387       1.467386  6.414118       3.164088  23.34668 3.142601  22.52648 6.601439  0.8201942      7.311289 
1 1 1 17 29 13 o 33.95015 3.490536  13.10666       2.167684  7.978374       2.810125  20.64183       3.406325  24.95864 5.744948  42.94165 3.966226  -17.98300      6.981072 
1 1 1 17 29 14 o 11.94352 5.453246  -0.1299682E-01 2.926300  -0.1299682E-01 2.926300  ?              ?         11.94352 5.453246  ?        ?         ?              ?        
1 1 1 17 30 0  o 27.50291 3.657264  8.263423       0.8514903 8.245479       0.8821079 8.508522       3.260180  28.56874 1.553502  26.43709 7.147654  0.000000       0.000000 
1 1 1 17 30 1  o 31.25618 1.007692  9.810535       0.6252611 9.943676       0.8380331 9.643354       0.9390734 31.50064 1.330184  31.01172 1.514062  0.4889145      2.015384 
1 1 1 17 30 2  o 65.57372 0.9603468 43.27906       1.219068  43.84803       1.546654  42.34579       1.980861  66.16388 1.168805  64.98354 1.524126  1.180336       1.920694 
1 1 1 17 30 3  o 83.58223 1.195982  70.07430       1.984178  69.70205       2.645236  70.55318       3.000284  83.34767 1.586868  83.81678 1.789787  -0.4691086     2.391964 
1 1 1 17 30 4  o 48.74577 1.460628  23.84950       1.423988  23.84950       1.423988  ?              ?         48.74577 1.460628  ?        ?         ?              ?        
1 1 1 17 30 5  o 59.22728 1.132146  35.31650       1.337895  36.57003       1.851065  33.94540       1.935926  60.34145 1.533826  58.11311 1.665653  2.228333       2.264293 
1 1 1 17 30 6  o 8.538913 2.658989  -0.4709349     0.9093106 0.2243423      1.283735  -1.171053      1.288196  9.585305 4.005737  7.492521 3.497853  2.092784       5.317979 
1 1 1 17 30 7  o 40.31469 1.310493  16.42468       1.021249  16.58827       1.292131  16.15242       1.666955  40.62104 1.590471  40.00834 2.083261  0.6127090      2.620987 
1 1 1 17 30 8  o 32.18089 1.543534  10.44163       0.9277046 10.38703       1.125193  10.55753       1.639390  32.11331 1.751911  32.24846 2.541811  -0.1351471     3.087069 
1 1 1 17 30 9  o 31.53325 1.549662  10.01312       0.9344641 9.790356       1.156977  10.43112       1.584845  31.10517 1.859782  31.96132 2.479318  -0.8561497     3.099324 
1 1 1 17 30 10 o 11.79578 3.312352  0.9736934      1.158934  0.8119460      1.550855  1.178254       1.744068  11.24580 4.516482  12.34576 4.846450  -1.099960      6.624703 
1 1 1 17 30 11 o 19.52801 3.760411  4.183379       1.319203  4.021877       1.488081  4.776222       2.851074  19.08862 4.023641  19.96740 6.353981  -0.8787842     7.520822 
1 1 1 17 30 12 o 21.31171 4.555466  6.282929       2.481067  1.709310       4.050439  9.029542       3.138852  15.75088 6.861188  26.87254 5.994428  -11.12166      9.110931 
1 1 1 17 30 13 o 13.56906 4.070296  1.488586       1.905215  0.9108083      2.526275  2.250603       2.901234  12.53350 5.438531  14.60462 6.057361  -2.071123      8.140593 
1 1 1 17 30 14 o 13.40703 5.865512  1.649751       2.986804  1.649751       2.986804  ?              ?         13.40703 5.865512  ?        ?         ?              ?        
1 1 1 17 31 0  o 52.77699 1.225025  28.44730       1.207103  29.31149       1.480784  26.73554       2.084051  54.04867 1.371821  51.50530 2.029989  0.000000       0.000000 
1 1 1 17 31 1  o 103.0890 1.106515  107.0928       2.248786  109.1837       2.957913  104.2290       3.461706  104.3221 1.417682  101.8558 1.699317  2.466354       2.213030 
1 1 1 17 31 2  o 39.57841 0.8526188 15.97445       0.6567179 17.05682       0.8540835 14.40895       1.027164  41.26020 1.034997  37.89662 1.355218  3.363579       1.705238 
1 1 1 17 31 3  o 65.77437 1.298860  43.93155       1.585063  44.60922       1.921197  42.48692       2.805046  66.65729 1.441101  64.89144 2.161338  1.765846       2.597721 
1 1 1 17 31 4  o 63.79568 1.232414  40.90449       1.561222  41.05475       2.354425  40.78658       2.085717  63.87981 1.842855  63.71154 1.636844  0.1682701      2.464827 
1 1 1 17 31 5  o 36.50169 1.736669  13.40112       1.267827  13.40112       1.267827  ?              ?         36.50169 1.736669  ?        ?         ?              ?        
1 1 1 17 31 6  o 36.44067 1.305583  13.48552       0.9349350 14.03761       1.228628  12.72604       1.441021  37.36089 1.644270  35.52046 2.028438  1.840435       2.611166 
1 1 1 17 31 7  o 15.91147 2.502663  2.789485       0.7658197 3.153785       0.9568349 2.140182       1.277411  17.60965 2.716791  14.21329 4.203847  3.396365       5.005326 
1 1 1 17 31 8  o 28.80301 1.650883  8.154106       0.9093484 7.515947       1.113831  9.429664       1.574724  27.22981 2.045241  30.37621 2.592035  -3.146400      3.301765 
1 1 1 17 31 9  f 19.15057 2.808877  4.104486       1.039965  4.763651       1.362306  3.183840       1.609994  21.42034 3.179935  16.88079 4.631108  4.539555       5.617753 
1 1 1 17 31 10 o 16.91057 3.605596  3.255796       1.198208  3.386230       1.348677  2.767142       2.610432  17.51787 3.944460  16.30327 6.036765  1.214598       7.211192 
1 1 1 17 31 11 o 12.54860 3.560674  0.9883265      1.198293  0.6298881      1.376493  2.110066       2.435077  10.34074 4.214676  14.75645 5.740218  -4.415709      7.121347 
1 1 1 17 31 12 o 15.28478 4.426964  2.537922       2.152751  2.650066       3.177014  2.442721       2.927206  15.50457 6.375056  15.06498 6.144160  0.4395914      8.853928 
1 1 1 17 31 13 o 21.20893 6.482055  0.000000       0.000000  ?              ?         6.735946       3.003633  ?        ?         21.20893 6.482055  ?              ?        
1 1 1 17 32 0  o 72.76499 1.936178  53.24001       2.813303  53.24001       2.813303  53.24001       2.813303  72.76499 1.936178  72.76499 1.936178  0.000000       0.000000 
1 1 1 17 32 1  o 29.45993 1.080105  8.718389       0.6348574 7.944258       0.8895550 9.521988       0.9063279 28.12220 1.581589  30.79765 1.471424  -2.675449      2.160211 
1 1 1 17 32 2  o 39.02053 1.001989  15.43744       0.7627915 16.05270       0.9876370 14.52785       1.200850  40.01096 1.234208  38.03011 1.578815  1.980843       2.003978 
1 1 1 17 32 3  o 27.06005 1.470813  7.308181       0.7904390 6.218457       1.064802  8.645787       1.179708  24.82881 2.144288  29.29129 2.013752  -4.462482      2.941626 
1 1 1 17 32 4  o 62.77750 1.108264  39.42348       1.383958  38.02376       1.849663  41.20375       2.086004  61.52904 1.503081  64.02595 1.629030  -2.496906      2.216527 
1 1 1 17 32 5  o 30.15075 1.386870  9.163941       0.8290541 9.140016       1.101829  9.195166       1.258684  30.12190 1.828951  30.17961 2.085322  -0.5770874E-01 2.773739 
1 1 1 17 32 6  o 37.92184 1.262905  14.52039       0.9470321 14.72028       1.253906  14.25495       1.444927  38.24828 1.639166  37.59541 1.921680  0.6528664      2.525811 
1 1 1 17 32 7  o 14.60940 3.029282  2.296983       0.8404785 2.368957       0.9436290 2.020712       1.848765  14.86872 3.262151  14.35008 5.105348  0.5186462      6.058565 
1 1 1 17 32 8  o 19.03273 2.557492  3.653300       0.9371926 2.783720       1.187477  5.089590       1.526130  15.97700 3.772120  22.08845 3.454587  -6.111452      5.114984 
1 1 1 17 32 9  o 40.92486 1.461167  16.89204       1.187648  15.76612       1.571455  18.39173       1.813632  39.37423 1.995537  42.47548 2.134916  -3.101250      2.922334 
1 1 1 17 32 10 o 44.12257 2.034206  20.08698       1.586271  19.95366       1.852643  20.45321       3.070537  44.22800 2.094423  44.01712 3.487889  0.2108803      4.068412 
1 1 1 17 32 11 o 42.62673 3.539009  0.000000       0.000000  ?              ?         19.62545       3.017128  ?        ?         42.62673 3.539009  ?              ?        
1 1 1 17 32 12 o 34.52446 3.501927  14.92312       2.161399  8.916078       3.061391  20.89333       3.051990  25.64894 6.057299  43.39997 3.516120  -17.75104      7.003854 
1 1 1 17 32 13 o 9.725789 4.701423  -2.497199      2.785392  -2.497199      2.785392  ?              ?         9.725789 4.701423  ?        ?         ?              ?        
1 1 1 17 33 0  o 62.82937 1.234627  40.18121       1.485705  41.55764       1.873683  37.85016       2.438343  64.35000 1.457516  61.30875 1.993203  0.000000       0.000000 
1 1 1 17 33 1  o 37.01451 0.8949624 13.64128       0.6499631 13.23928       0.8357161 14.25667       1.033992  36.33945 1.149875  37.68957 1.371721  -1.350121      1.789925 
1 1 1 17 33 2  o 35.14858 0.9112249 12.09249       0.6145568 11.38630       0.7581186 13.44591       1.049532  33.70196 1.124740  36.59520 1.433975  -2.893246      1.822450 
1 1 1 17 33 3  o 95.35767 1.273966  91.77311       2.405128  93.16604       3.196883  89.95645       3.650880  96.24223 1.660853  94.47311 1.932232  1.769119       2.547931 
1 1 1 17 33 4  o 21.07952 1.810949  4.445974       0.7566625 3.722753       1.009784  5.372047       1.142656  19.14287 2.637495  23.01619 2.482289  -3.873320      3.621897 
1 1 1 17 33 5  o 53.58810 1.090914  28.57254       1.148753  27.31680       1.477852  30.48959       1.825985  52.14008 1.417193  55.03612 1.658897  -2.896034      2.181829 
1 1 1 17 33 6  o 15.49509 2.540178  2.610106       0.7539634 2.685489       0.9510728 2.482598       1.236926  15.89247 3.102895  15.09771 4.022694  0.7947664      5.080356 
1 1 1 17 33 7  o 49.70470 1.293809  25.00430       1.283475  22.93113       1.797890  27.15882       1.832829  47.58400 1.889175  51.82541 1.768273  -4.241413      2.587619 
1 1 1 17 33 8  o 29.37539 1.775723  8.872384       1.039034  9.047201       1.416351  8.668673       1.528930  29.72710 2.382256  29.02367 2.633937  0.7034321      3.551445 
1 1 1 17 33 9  o 18.60476 3.224814  3.916610       1.103913  3.979507       1.296253  3.750578       2.106049  19.18627 3.508563  18.02325 5.411811  1.163019       6.449629 
1 1 1 17 33 10 o 21.20065 3.142807  4.757315       1.332591  4.757315       1.332591  ?              ?         21.20065 3.142807  ?        ?         ?              ?        
1 1 1 17 33 11 o 17.62129 4.151309  3.866884       1.889606  1.542940       2.623244  6.373197       2.724228  13.50044 5.688167  21.74215 6.047995  -8.241714      8.302619 
1 1 1 17 33 12 o 14.55019 4.106430  2.507308       1.861812  1.307261       2.853127  3.397292       2.457044  13.18593 5.751043  15.91445 5.863154  -2.728519      8.212860 
1 1 1 17 34 0  o 101.7097 1.510701  104.2454       3.047817  105.1854       4.083265  103.0628       4.579885  102.2700 1.998018  101.1495 2.266450  0.000000       0.000000 
1 1 1 17 34 1  o 51.91775 0.8802034 27.14849       0.8988236 27.61582       1.175039  26.48940       1.395445  52.47572 1.119603  51.35977 1.358500  1.115952       1.760407 
1 1 1 17 34 2  o 81.26929 0.9927402 66.56118       1.594733  67.84188       2.112072  64.86274       2.432255  82.21130 1.284539  80.32727 1.513966  1.884033       1.985480 
1 1 1 17 34 3  o 41.16775 1.362852  16.83682       1.080086  16.18011       1.343353  18.03760       1.816496  40.09293 1.675299  42.24257 2.150078  -2.149647      2.725704 
1 1 1 17 34 4  o 29.86977 1.409214  9.054502       0.8383564 9.706789       1.165028  8.353980       1.207334  31.00772 1.878610  28.73182 2.101039  2.275902       2.818429 
1 1 1 17 34 5  o 29.38962 1.395334  8.749425       0.8138601 8.730547       1.085539  8.773658       1.229870  29.37716 1.847590  29.40208 2.091467  -0.2491760E-01 2.790667 
1 1 1 17 34 6  o 50.01846 1.282791  25.35007       1.279366  24.85410       1.873188  25.78371       1.751526  49.53384 1.890816  50.50307 1.734079  -0.9692230     2.565583 
1 1 1 17 34 7  o 12.66839 2.941386  1.690268       0.8580434 1.770523       1.127315  1.579743       1.322940  12.83607 3.980934  12.50070 4.331185  0.3353643      5.882771 
1 1 1 17 34 8  o 25.18080 2.715307  7.369423       1.178380  8.342970       1.442151  5.413687       2.044030  28.49966 2.530120  21.86195 4.805211  6.637711       5.430614 
1 1 1 17 34 9  o 29.91325 2.148185  9.215478       1.200661  8.884729       1.449109  9.939738       2.144369  29.31873 2.471303  30.50776 3.514465  -1.189024      4.296371 
1 1 1 17 34 10 o 12.13262 3.804232  -0.4115368E-01 1.815269  1.551131       2.886087  -1.083385      2.334969  14.00502 5.936695  10.26021 4.758612  3.744813       7.608465 
1 1 1 17 34 11 o 12.82285 3.865992  1.301401       1.811057  2.789976       2.593729  -0.1148184     2.529907  14.58836 5.848351  11.05734 5.057704  3.531017       7.731985 
1 1 1 17 34 12 f 27.35569 3.772444  10.38526       1.962379  7.031595       2.994833  12.90860       2.597774  21.41181 6.458374  33.29958 3.900610  -11.88777      7.544889 
1 1 1 17 35 0  o 86.38994 1.955227  74.74223       2.689219  74.17658       3.001344  77.04536       6.056198  85.90122 1.748589  86.87866 3.497727  0.000000       0.000000 
1 1 1 17 35 1  o 54.69221 0.8670238 30.06154       0.9375579 30.22305       1.237903  29.84427       1.435816  54.88163 1.127794  54.50279 1.317195  0.3788338      1.734048 
1 1 1 17 35 2  o 53.21221 0.9432491 28.45154       1.000878  28.30135       1.362389  28.62765       1.475249  53.07003 1.283577  53.35440 1.382500  -0.2843704     1.886498 
1 1 1 17 35 3  o 75.38518 1.074174  56.89969       1.612274  61.08768       2.423753  53.57576       2.159293  77.84263 1.556829  72.92772 1.480434  4.914909       2.148348 
1 1 1 17 35 4  o 45.46577 1.084620  20.88068       0.9820842 21.32354       1.337355  20.36234       1.446853  46.00887 1.453366  44.92269 1.610381  1.086178       2.169240 
1 1 1 17 35 5  o 13.37936 2.662788  1.904825       0.8287771 0.6251116      1.212295  3.027732       1.135596  10.03173 4.007950  16.72699 3.506864  -6.695258      5.325576 
1 1 1 17 35 6  o 29.80336 1.680881  9.022218       0.9930841 10.85501       1.470494  7.485380       1.346543  32.59903 2.255426  27.00770 2.492888  5.591330       3.361761 
1 1 1 17 35 7  f 22.92172 2.487567  5.654713       1.057409  5.810145       1.325495  5.382662       1.753602  23.71464 2.794676  22.12881 4.116035  1.585833       4.975134 
1 1 1 17 35 8  o 11.39397 3.139400  1.064730       1.032948  1.427963       1.263588  0.3330255      1.793413  11.91421 4.222533  10.87374 4.646886  1.040471       6.278801 
1 1 1 17 35 9  o 27.29012 3.799729  10.01881       1.912985  5.875680       3.182774  12.36202       2.393575  20.80357 6.722888  33.77666 3.543238  -12.97309      7.599457 
1 1 1 17 35 10 o 16.44594 3.988250  3.312016       1.866020  0.2067145      2.819987  5.730817       2.488831  12.18301 5.489127  20.70888 5.787404  -8.525868      7.976501 
1 1 1 17 35 11 o 11.75773 3.664950  0.5520462      1.719672  -0.5673354     2.639044  1.378122       2.267084  10.97226 5.077386  12.54320 5.286547  -1.570949      7.329900 
1 1 1 17 36 0  o 8.385768 3.399837  0.4857855      0.6897861 0.1859733      0.7538339 2.028623       1.710059  5.391272 3.395859  11.38026 5.890985  0.000000       0.000000 
1 1 1 17 36 1  f 68.37244 1.203627  47.67272       1.568570  45.67409       2.624299  48.78363       1.956525  67.13823 1.954400  69.60666 1.405415  -2.468430      2.407254 
1 1 1 17 36 2  o 56.82302 0.8701230 32.44153       0.9718060 32.35149       1.261935  32.57273       1.523367  56.75409 1.111757  56.89195 1.338825  -0.1378555     1.740246 
1 1 1 17 36 3  o 11.06444 2.755178  1.164709       0.7503790 1.216047       1.172238  1.129069       0.9767120 11.36401 4.063058  10.76486 3.722309  0.5991573      5.510356 
1 1 1 17 36 4  o 19.27141 2.280124  4.080824       0.8145813 3.334789       1.299025  4.564285       1.045727  17.44053 3.828393  21.10229 2.477757  -3.661758      4.560249 
1 1 1 17 36 5  o 25.21549 3.454417  11.07139       1.221185  1.343170       3.653749  12.29478       1.295697  15.62402 6.653398  34.80697 1.861261  -19.18295      6.908835 
1 1 1 17 36 6  o 25.09436 2.781555  6.505806       1.396027  6.505806       1.396027  ?              ?         25.09436 2.781555  ?        ?         ?              ?        
1 1 1 17 36 7  o 15.12883 3.107518  2.373654       0.9450095 1.917887       1.139779  3.376031       1.690305  13.18100 3.985966  17.07667 4.768517  -3.895666      6.215037 
1 1 1 17 36 8  o 18.71561 3.164851  4.926030       1.695154  -3.908081      3.436028  7.767852       1.948828  10.68754 5.175888  26.74368 3.643531  -16.05614      6.329703 
1 1 1 17 36 9  o 13.05712 3.803629  1.515945       1.607804  0.7059269      2.672964  1.975169       2.012602  12.58141 5.526203  13.53283 5.227950  -0.9514151     7.607258 
1 1 1 17 36 10 o 16.88301 5.882713  0.000000       0.000000  ?              ?         3.925675       2.443451  ?        ?         16.88301 5.882713  ?              ?        
1 1 1 17 37 0  o 38.00153 2.775444  17.57081       1.357696  18.73714       1.493756  12.02924       3.255992  43.05033 1.741068  32.95274 5.270772  0.000000       0.000000 
1 1 1 17 37 1  o 8.267546 2.260608  0.4894756      0.5310076 0.5298499      0.7274241 0.4434182      0.7769350 8.312101 3.160985  8.222991 3.232579  0.8911037E-01  4.521216 
1 1 1 17 37 2  o 37.76442 1.263605  14.15397       0.8936125 15.30284       1.595692  13.62904       1.078614  38.77663 2.057544  36.75220 1.467414  2.024426       2.527210 
1 1 1 17 37 3  o 23.78333 1.842819  5.485674       0.8469858 7.215327       1.444230  4.578913       1.045691  26.44312 2.730825  21.12353 2.475181  5.319584       3.685637 
1 1 1 17 37 4  o 27.03899 1.871017  7.534013       1.010828  7.342155       1.449019  7.715884       1.410800  26.68274 2.715274  27.39524 2.574899  -0.7125092     3.742034 
1 1 1 17 37 5  o 19.20589 2.611322  3.961471       0.9515421 3.910882       1.202100  4.046357       1.557141  19.36164 3.104334  19.05015 4.199895  0.3114929      5.222644 
1 1 1 17 37 6  o 19.51691 2.774452  3.907057       1.048885  2.631191       1.321244  6.081497       1.724861  15.22580 4.203365  23.80801 3.622438  -8.582215      5.548904 
1 1 1 17 37 7  o 26.86187 3.665283  9.970578       1.597961  5.978073       3.229636  11.26481       1.838812  20.99411 6.770982  32.72964 2.809093  -11.73553      7.330566 
1 1 1 17 37 8  o 15.90024 3.836527  1.920443       1.576347  6.371589       2.804453  -0.1353833     1.905924  21.61863 6.176515  10.18186 4.552628  11.43677       7.673054 
1 1 1 17 37 9  o 12.35190 5.455492  0.8948663      2.643962  0.8948663      2.643962  ?              ?         12.35190 5.455492  ?        ?         ?              ?        
1 1 1 17 37 10 o 16.47881 4.216298  3.874139       1.721380  4.198638       3.078938  3.726588       2.076173  16.53270 6.449823  16.42491 5.432169  0.1077881      8.432596 
1 1 1 17 38 0  o 7.847183 3.540048  0.5630576      0.7433428 0.6094998      0.7734867 0.1809413E-02  2.688895  6.628042 3.780190  9.066324 5.986478  0.000000       0.000000 
1 1 1 17 38 1  o 35.21869 1.315031  12.04085       0.8392128 13.88647       1.611574  11.35416       0.9830133 36.89365 2.184081  33.54373 1.465271  3.349915       2.630063 
1 1 1 17 38 2  o 39.18060 2.166611  15.65898       1.697782  15.65898       1.697782  ?              ?         39.18060 2.166611  ?        ?         ?              ?        
1 1 1 17 38 3  o 43.95884 1.515249  19.61986       1.321872  20.52522       2.015809  18.93684       1.750880  44.79846 2.249864  43.11921 2.030278  1.679245       3.030498 
1 1 1 17 38 4  o 42.20975 1.488661  18.21155       1.256326  17.62088       1.754885  18.83255       1.799376  41.50412 2.114110  42.91538 2.096423  -1.411263      2.977323 
1 1 1 17 38 5  o 34.87572 3.536822  16.48078       1.711435  9.947569       3.662403  18.30598       1.935794  27.62601 6.690084  42.12543 2.297655  -14.49943      7.073645 
1 1 1 17 38 6  o 27.44114 3.595106  10.82110       1.586500  5.562296       3.143986  12.61763       1.837620  20.18913 6.684698  34.69315 2.648390  -14.50402      7.190212 
1 1 1 17 38 7  o 12.65554 3.685619  1.366544       1.420431  1.342261       2.598832  1.376889       1.696206  13.22788 5.621495  12.08319 4.768012  1.144697       7.371238 
1 1 1 17 38 8  o 21.63314 3.663579  6.817534       1.655628  4.002423       2.860062  8.236311       2.030414  16.49619 6.269415  26.77010 3.792317  -10.27391      7.327157 
1 1 1 17 38 9  o 11.55402 3.601650  0.6598448      1.575231  1.161360       2.566337  0.3566740      1.995334  12.44332 5.440502  10.66472 4.721066  1.778599       7.203299 
1 1 1 17 39 0  o 26.40050 5.648253  8.295288       2.617872  8.295288       2.617872  8.295288       2.617872  26.40050 5.648253  26.40050 5.648253  0.000000       0.000000 
1 1 1 17 39 1  f 26.21687 3.583220  9.513429       1.197824  5.696626       3.319381  10.08486       1.284363  21.02257 6.868634  31.41116 2.044438  -10.38859      7.166440 
1 1 1 17 39 2  o 48.26030 2.427635  28.12152       1.886037  18.49139       3.617337  31.71679       2.210236  40.81400 4.431490  55.70660 1.983819  -14.89260      4.855269 
1 1 1 17 39 3  o 22.76167 3.416263  8.607201       1.332763  1.077117       3.579854  9.818836       1.435990  14.68710 6.423542  30.83623 2.328414  -16.14912      6.832526 
1 1 1 17 39 4  o 14.67746 3.231171  2.801654       1.215650  -1.568842      2.908730  3.726590       1.338116  11.16260 5.226097  18.19231 3.801287  -7.029707      6.462343 
1 1 1 17 39 5  o 14.46291 5.908425  2.144826       2.711414  2.144826       2.711414  ?              ?         14.46291 5.908425  ?        ?         ?              ?        
1 1 1 17 39 6  o 23.42877 3.278020  0.000000       0.000000  ?              ?         5.982357       1.535999  ?        ?         23.42877 3.278020  ?              ?        
1 1 1 17 39 7  o 23.13083 3.374863  7.972942       1.591172  2.913323       2.669679  10.76056       1.981601  14.98598 5.960104  31.27569 3.167958  -16.28971      6.749726 
1 1 1 17 39 8  f 12.10701 3.646721  1.242013       1.533991  0.7924472      2.577524  1.488577       1.908849  12.04923 5.345812  12.16480 4.961511  -0.1155672     7.293442 
1 1 1 17 40 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 17 40 1  o 12.75669 5.605800  0.4975357      2.753142  0.4975357      2.753142  ?              ?         12.75669 5.605800  ?        ?         ?              ?        
1 1 1 17 40 2  o 10.79100 3.266653  0.6453164      0.7038885 0.7565423      2.823318  0.6379448      0.7268398 13.05544 5.707278  8.526569 3.179788  4.528869       6.533305 
1 1 1 17 40 3  o 12.34981 3.482124  0.9804913      1.010622  2.794530       2.487698  0.6219314      1.106000  15.26419 5.833650  9.435426 3.803851  5.828767       6.964248 
1 1 1 17 40 4  o 25.11173 3.218426  8.699198       1.328504  4.848312       2.493743  10.22519       1.569813  19.03308 5.924549  31.19038 2.516502  -12.15730      6.436852 
1 1 1 17 40 5  o 11.47488 3.513629  0.5348176      1.267529  2.215430       2.635983  0.2934538E-01  1.445631  13.87495 5.765450  9.074823 4.017704  4.800123       7.027258 
1 1 1 17 40 6  f 16.11122 3.502635  3.598261       1.376598  1.220496       2.587860  4.536602       1.625686  12.80630 5.529885  19.41614 4.300486  -6.609842      7.005270 
1 1 1 17 40 7  o 20.01553 3.313299  5.966578       1.556811  1.555658       2.633883  8.335063       1.930044  12.95572 5.586430  27.07533 3.564211  -14.11961      6.626598 
1 1 1 17 41 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 17 41 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 17 41 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 17 41 3  o 17.15414 5.817048  4.243427       2.380789  4.243427       2.380789  ?              ?         17.15414 5.817048  ?        ?         ?              ?        
1 1 1 17 41 4  o 27.27492 3.137808  10.15516       1.317516  6.354315       2.568212  11.51274       1.534881  21.46905 5.831074  33.08078 2.319898  -11.61173      6.275615 
1 1 1 17 41 5  o 11.03722 3.463886  0.4024170      1.207737  1.283313       2.822820  0.2050340      1.336213  12.98593 5.691590  9.088504 3.949660  3.897429       6.927772 
1 1 1 17 41 6  o 23.97493 3.366035  8.250484       1.478394  4.655512       2.558262  10.05301       1.811502  17.69139 6.029963  30.25847 2.993381  -12.56708      6.732071 
1 1 1 17 42 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 17 42 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 17 42 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 17 42 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 17 42 4  o 18.23835 6.416473  5.202408       2.912942  5.202408       2.912942  ?              ?         18.23835 6.416473  ?        ?         ?              ?        
1 1 1 17 43 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 17 43 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 18 0  0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 18 0  1  o 275.5528 4.312140  773.7140       22.95763  713.5518       36.73459  812.2712       29.40809  266.4727 6.903012  284.6328 5.169778  0.000000       0.000000 
1 1 1 18 0  2  o 90.94862 2.175092  83.08463       3.944586  85.69043       5.563783  80.45108       5.593308  92.39478 3.017945  89.50246 3.133066  0.000000       0.000000 
1 1 1 18 0  3  o 122.7234 2.138536  151.5013       4.893455  149.5480       8.606339  152.4344       5.948601  122.0800 3.531397  123.3667 2.413001  0.000000       0.000000 
1 1 1 18 0  4  o 53.42044 2.615793  29.40883       2.722901  33.28665       3.730133  24.98541       3.983910  57.38989 3.272058  49.45100 4.082051  0.000000       0.000000 
1 1 1 18 0  5  o 153.7382 2.559395  240.9003       7.532060  222.9176       12.33062  251.6040       9.513148  149.0097 4.144611  158.4667 3.004033  0.000000       0.000000 
1 1 1 18 0  6  o 54.42635 2.810073  30.15891       2.997112  30.20968       3.978729  30.09230       4.556991  54.54855 3.681036  54.30416 4.246883  0.000000       0.000000 
1 1 1 18 0  7  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 18 0  8  o 12.43660 3.453792  2.069105       0.7962571 1.889341       0.9969831 2.385746       1.323183  11.77257 4.506880  13.10064 5.234764  0.000000       0.000000 
1 1 1 18 0  9  o 80.14618 1.405923  64.16728       2.238999  62.19642       2.998586  66.65072       3.366015  78.76647 1.905943  81.52589 2.067331  0.000000       0.000000 
1 1 1 18 0  10 o 48.92664 1.456372  24.08511       1.377037  24.06765       1.747380  24.11371       2.236900  48.94107 1.790416  48.91219 2.297495  0.000000       0.000000 
1 1 1 18 0  11 o 50.63726 1.535246  25.55735       1.472468  24.99476       1.811101  26.65435       2.529011  49.87068 1.821097  51.40384 2.472150  0.000000       0.000000 
1 1 1 18 0  12 o 7.849382 4.062966  -0.8818478     1.301305  -0.4929314     1.327734  -10.36027      6.554670  5.930267 4.001149  9.768497 7.072593  0.000000       0.000000 
1 1 1 18 0  13 o 70.96434 1.774110  51.30920       2.380893  52.63510       2.955764  48.85930       4.017816  72.37662 2.045542  69.55206 2.899245  0.000000       0.000000 
1 1 1 18 0  14 o 32.40340 3.626623  13.16290       1.485137  14.26548       1.669065  8.971059       3.254400  37.49142 2.242588  27.31540 6.897852  0.000000       0.000000 
1 1 1 18 0  15 o 15.74529 4.905040  3.430536       1.362346  3.421594       1.467723  3.486188       3.661517  16.40383 5.117553  15.08675 8.369487  0.000000       0.000000 
1 1 1 18 0  16 o 19.27852 4.796672  5.335081       1.441582  5.492153       1.539313  4.214621       4.111270  22.55983 3.651952  15.99722 8.871049  0.000000       0.000000 
1 1 1 18 0  17 o 31.30139 4.686799  12.98818       1.889932  13.83348       2.121848  9.742999       4.157450  36.51733 2.942540  26.08545 8.899763  0.000000       0.000000 
1 1 1 18 0  18 o 12.20618 4.776330  2.512058       1.734304  3.055034       1.931028  0.2470977      3.943923  13.75324 6.383109  10.65911 7.106984  0.000000       0.000000 
1 1 1 18 0  19 f 11.61586 7.045454  2.474011       2.969134  2.474011       2.969134  2.474011       2.969134  11.61586 7.045454  11.61586 7.045454  0.000000       0.000000 
1 1 1 18 1  0  o 262.5909 3.903966  690.6273       20.49277  690.6273       20.49277  690.6273       20.49277  262.5909 3.903966  262.5909 3.903966  0.000000       0.000000 
1 1 1 18 1  1  o 207.6122 2.328538  432.8711       9.166255  427.5708       15.64761  435.6401       11.30993  206.5977 3.786977  208.6267 2.710566  -2.029007      4.657076 
1 1 1 18 1  2  o 33.82065 1.125167  11.47593       0.7588149 12.12637       1.054590  10.77765       1.092675  34.81780 1.514441  32.82349 1.664472  1.994312       2.250333 
1 1 1 18 1  3  o 133.4463 1.394819  178.1009       3.683637  177.6123       4.866425  178.7564       5.637010  133.2377 1.826219  133.6549 2.108792  -0.4172363     2.789638 
1 1 1 18 1  4  o 133.3184 1.279886  177.7642       3.411685  180.9347       4.896359  174.7724       4.756386  134.4729 1.820576  132.1639 1.799426  2.308914       2.559772 
1 1 1 18 1  5  o 21.99741 1.178430  4.839841       0.5183313 4.769430       0.7237268 4.913994       0.7427040 21.83326 1.657395  22.16155 1.675659  -0.3282890     2.356860 
1 1 1 18 1  6  o 79.19225 1.740843  62.72286       2.069907  62.67837       2.271385  62.94080       5.027108  79.14923 1.434875  79.23527 3.172267  -0.8603668E-01 3.481687 
1 1 1 18 1  7  o 121.6260 1.288280  148.3908       3.121045  144.0638       4.587753  152.1187       4.258287  119.9662 1.912103  123.2858 1.726999  -3.319588      2.576560 
1 1 1 18 1  8  o 88.88913 1.281043  79.19077       2.213934  78.72201       3.572801  79.48297       2.820773  88.66346 2.014810  89.11479 1.582663  -0.4513321     2.562085 
1 1 1 18 1  9  o 32.91288 1.110189  10.83656       0.7303377 11.03046       1.055036  10.65815       1.012013  33.19498 1.589150  32.63078 1.550704  0.5642052      2.220379 
1 1 1 18 1  10 f 69.42860 1.018842  48.24018       1.412663  48.00581       1.943635  48.50264       2.056777  69.25175 1.403311  69.60544 1.477454  -0.3536835     2.037683 
1 1 1 18 1  11 o 40.16385 1.579338  15.04612       1.083664  18.40093       2.313982  14.10366       1.226470  42.80283 2.703070  37.52487 1.634210  5.277966       3.158675 
1 1 1 18 1  12 o 61.40753 2.160628  40.15904       1.866624  41.14042       2.032173  34.86126       4.721597  64.08713 1.585477  58.72794 4.019890  5.359192       4.321256 
1 1 1 18 1  13 o 42.43449 1.355749  18.04916       1.143604  18.38965       1.721786  17.78037       1.529785  42.78278 2.012242  42.08620 1.817443  0.6965752      2.711497 
1 1 1 18 1  14 o 48.68202 1.248909  23.82812       1.215469  23.74314       1.742903  23.90858       1.695924  48.59352 1.793349  48.77053 1.738677  -0.1770096     2.497819 
1 1 1 18 1  15 o 28.83830 1.798657  8.453159       1.033344  7.892624       1.493910  8.967381       1.430865  27.89877 2.677376  29.77784 2.402567  -1.879065      3.597315 
1 1 1 18 1  16 o 10.93808 3.374630  0.1831333      1.110461  0.2657394      1.222562  -0.2063508     2.654664  9.372536 3.912478  12.50363 5.499549  -3.131090      6.749261 
1 1 1 18 1  17 f 9.720100 2.988450  -0.3830538     1.139189  0.7580025      1.638762  -1.450079      1.584710  11.31995 4.603746  8.120253 3.811672  3.199695       5.976899 
1 1 1 18 1  18 o 27.97457 2.364705  8.358259       1.307495  10.03708       1.892617  6.825509       1.808409  30.80192 3.072239  25.14722 3.595645  5.654703       4.729410 
1 1 1 18 1  19 o 16.01653 3.513578  3.241245       1.290616  2.113832       1.748281  4.591494       1.913271  13.25953 4.934197  18.77353 5.003462  -5.513999      7.027157 
1 1 1 18 2  0  o 95.95507 1.869698  92.19805       3.585102  92.19805       3.585102  92.19805       3.585102  95.95507 1.869698  95.95507 1.869698  0.000000       0.000000 
1 1 1 18 2  1  o 91.97443 1.228578  82.63396       1.949232  80.77184       2.234269  88.56725       3.988213  89.86463 1.243131  94.08424 2.119491  -4.219604      2.457156 
1 1 1 18 2  2  o 196.5102 1.959473  387.5372       7.648880  395.6296       10.29729  377.5759       11.42463  198.8172 2.589638  194.2032 2.941413  4.613983       3.918946 
1 1 1 18 2  3  f 77.68761 1.226313  58.84728       1.549171  57.78706       1.734269  63.03392       3.446279  76.01017 1.140814  79.36504 2.171157  -3.354874      2.452626 
1 1 1 18 2  4  o 105.3015 1.436997  106.2555       2.761783  100.0378       3.248674  122.4613       5.244764  99.99558 1.624409  110.6073 2.370893  -10.61176      2.873993 
1 1 1 18 2  5  f 43.52035 0.9893209 18.98437       0.8382362 19.11068       1.071160  18.78483       1.346374  43.70939 1.225320  43.33131 1.553581  0.3780861      1.978642 
1 1 1 18 2  6  o 147.0806 1.505902  216.9971       4.402184  220.5763       5.931782  212.6090       6.567970  148.4434 1.997995  145.7179 2.253660  2.725525       3.011804 
1 1 1 18 2  7  o 122.1591 1.731201  141.6850       3.994860  127.5487       4.809038  173.1583       7.175673  112.8657 2.130425  131.4524 2.729380  -18.58675      3.462402 
1 1 1 18 2  8  o 106.1044 1.117670  112.6777       2.371398  112.7810       3.385565  112.5783       3.322646  106.1513 1.594688  106.0575 1.566435  0.9380341E-01  2.235341 
1 1 1 18 2  9  o 149.4009 1.560550  223.6049       4.625340  224.0361       7.002738  223.2713       6.160368  149.5098 2.341900  149.2920 2.063195  0.2177582      3.121101 
1 1 1 18 2  10 o 58.36736 1.012257  34.10535       1.181491  34.78185       1.671652  33.43009       1.670110  58.94632 1.417944  57.78840 1.445022  1.157921       2.024513 
1 1 1 18 2  11 o 71.43190 1.119847  51.09797       1.599800  50.61522       2.251671  51.59008       2.273405  71.09122 1.583649  71.77258 1.583756  -0.6813507     2.239693 
1 1 1 18 2  12 o 59.53963 1.445080  34.56749       1.574329  33.20488       1.862515  37.97728       2.946315  57.57276 1.617532  61.50651 2.395124  -3.933746      2.890161 
1 1 1 18 2  13 o 51.21384 1.317782  26.17463       1.338356  25.16614       1.766618  27.53308       2.050360  50.07403 1.764006  52.35366 1.958182  -2.279636      2.635564 
1 1 1 18 2  14 o 33.53749 1.567702  11.35445       1.049464  11.16827       1.525647  11.52167       1.445895  33.26632 2.293080  33.80865 2.138350  -0.5423279     3.135404 
1 1 1 18 2  15 o 28.74580 3.296462  9.047584       1.344694  8.297577       3.263205  9.200990       1.475823  27.33585 6.121997  30.15576 2.447000  -2.819918      6.592925 
1 1 1 18 2  16 f 25.17450 2.064028  6.612661       1.021109  7.342875       1.377926  5.723228       1.520749  26.81583 2.569240  23.53317 3.231076  3.282663       4.128056 
1 1 1 18 2  17 o 36.31925 1.866220  13.56844       1.354443  13.94157       1.965004  13.23069       1.869506  36.78164 2.671175  35.85687 2.606900  0.9247704      3.732439 
1 1 1 18 2  18 o 18.24925 3.194518  3.854285       1.198362  2.529080       1.652963  5.322472       1.739852  14.82613 4.847004  21.67236 4.162491  -6.846231      6.389036 
1 1 1 18 2  19 o 17.84544 3.559581  4.043883       1.344728  3.004422       1.781956  5.418827       2.049441  15.22885 5.032574  20.46204 5.035441  -5.233191      7.119162 
1 1 1 18 3  0  o 36.75418 1.769496  13.60499       1.294292  13.60499       1.294292  13.60499       1.294292  36.75418 1.769496  36.75418 1.769496  0.000000       0.000000 
1 1 1 18 3  1  o 209.2904 2.070234  439.8480       8.623736  454.3986       11.75202  422.8713       12.69400  213.0650 2.757847  205.5159 3.088325  7.549149       4.140468 
1 1 1 18 3  2  o 44.91051 1.614626  20.06297       1.445901  21.94550       2.145186  18.49571       1.957326  46.82943 2.290425  42.99159 2.276406  3.837837       3.229253 
1 1 1 18 3  3  o 105.2195 1.451600  111.0447       2.997115  112.1515       3.890178  109.4284       4.701188  105.8731 1.837189  104.5659 2.247956  1.307220       2.903200 
1 1 1 18 3  4  o 161.3916 1.640451  260.4341       5.225468  258.9576       6.847215  262.4933       8.086223  160.8567 2.128358  161.9266 2.496880  -1.069855      3.280902 
1 1 1 18 3  5  o 33.16230 0.9121172 11.00430       0.6045700 11.48976       0.8567796 10.52288       0.8532137 33.89117 1.264016  32.43343 1.315331  1.457748       1.824234 
1 1 1 18 3  6  f 109.5710 1.318022  119.1316       2.766376  116.6644       3.431043  123.7152       4.676598  107.9768 1.588786  111.1652 2.103445  -3.188362      2.636043 
1 1 1 18 3  7  o 80.83514 1.472160  67.46423       2.305208  77.65536       3.067324  54.23780       3.494377  88.08378 1.741140  73.58650 2.374333  14.49728       2.944321 
1 1 1 18 3  8  o 106.9177 1.124918  114.3939       2.404782  115.3352       3.448205  113.5025       3.355443  107.3449 1.606134  106.4905 1.575466  0.8544159      2.249835 
1 1 1 18 3  9  o 61.56358 1.053458  37.99091       1.261582  37.69682       2.032248  38.17529       1.609195  61.36277 1.655929  61.76437 1.302688  -0.4015999     2.106917 
1 1 1 18 3  10 o 82.57893 1.229222  68.10816       1.996904  69.32319       3.132193  67.27612       2.591981  83.18698 1.882622  81.97089 1.581038  1.216095       2.458444 
1 1 1 18 3  11 o 61.73111 1.152677  38.23247       1.420366  39.54435       1.970737  36.81438       2.048947  62.83858 1.568095  60.62363 1.689892  2.214947       2.305354 
1 1 1 18 3  12 o 130.8951 1.465026  171.8582       3.809668  171.9488       5.102425  171.7439       5.726846  130.9567 1.948135  130.8335 2.188600  0.1231384      2.930051 
1 1 1 18 3  13 o 87.45547 1.184316  76.74524       2.071439  76.43365       2.936807  77.05372       2.922162  87.27749 1.682454  87.63347 1.667264  -0.3559799     2.368633 
1 1 1 18 3  14 o 34.39769 1.551585  11.93074       1.066580  12.04338       1.542302  11.82750       1.476586  34.54805 2.232111  34.24732 2.155769  0.3007317      3.103170 
1 1 1 18 3  15 o 47.08406 1.363744  22.31736       1.279895  22.53305       1.893124  22.13577       1.737024  47.27997 2.002036  46.88816 1.852306  0.3918076      2.727487 
1 1 1 18 3  16 o 18.81159 2.704889  3.698403       0.9990177 2.689784       1.329950  5.004486       1.513412  15.67683 4.168589  21.94635 3.447981  -6.269523      5.409779 
1 1 1 18 3  17 o 10.17546 3.023852  0.2418452E-02  1.120150  -1.246970      1.613202  1.165636       1.556577  8.428802 3.926940  11.92211 4.599333  -3.493306      6.047704 
1 1 1 18 3  18 o 12.47925 3.011786  0.6564241      0.9589309 -0.5066438     1.132073  3.610497       1.804192  7.558148 3.434418  17.40036 4.948554  -9.842212      6.023571 
1 1 1 18 3  19 o 13.08471 3.659704  1.852028       1.386929  1.590043       1.772493  2.265724       2.227340  12.32426 4.870598  13.84517 5.463607  -1.520911      7.319407 
1 1 1 18 4  0  o 72.33277 1.741415  50.88766       2.319338  48.46192       2.758355  56.74126       4.284897  69.52087 1.987419  75.14468 2.860117  0.000000       0.000000 
1 1 1 18 4  1  f 111.4232 1.312962  123.9786       2.631628  123.6860       3.102827  124.7284       4.967448  111.2002 1.395154  111.6461 2.224639  -0.4459152     2.625923 
1 1 1 18 4  2  o 66.07771 1.206633  43.71694       1.591758  44.33847       2.195204  43.02783       2.311466  66.57429 1.648688  65.58115 1.762294  0.9931412      2.413266 
1 1 1 18 4  3  o 144.5671 1.420732  208.4044       3.950856  206.4948       4.939661  211.7950       6.582175  143.6641 1.719171  145.4701 2.262381  -1.805984      2.841464 
1 1 1 18 4  4  o 114.4871 1.185291  131.6465       2.625494  133.1795       3.326665  129.1144       4.275343  115.3818 1.441590  113.5923 1.881881  1.789528       2.370582 
1 1 1 18 4  5  o 67.29137 0.8744090 45.29037       1.176453  45.09285       1.642183  45.49863       1.686200  67.14089 1.222938  67.44184 1.250114  -0.3009491     1.748818 
1 1 1 18 4  6  o 25.83751 1.149953  6.686445       0.5920775 6.604431       0.8725662 6.756430       0.8060339 25.68976 1.698276  25.98527 1.550944  -0.2955055     2.299906 
1 1 1 18 4  7  o 77.42583 1.018915  59.91619       1.576894  57.51601       2.188977  62.50544       2.273557  75.81570 1.443617  79.03595 1.438306  -3.220245      2.037831 
1 1 1 18 4  8  o 35.71793 1.021316  12.80274       0.7267717 12.29850       1.063103  13.24518       0.9958147 35.05442 1.516360  36.38142 1.368576  -1.327000      2.042633 
1 1 1 18 4  9  o 55.39223 1.137111  28.95302       1.158419  35.21589       2.192006  26.52609       1.364532  59.30011 1.848231  51.48436 1.325191  7.815758       2.274223 
1 1 1 18 4  10 o 57.47704 1.030654  32.97710       1.180720  34.15070       1.755779  32.00821       1.595313  58.40604 1.503080  56.54803 1.410582  1.858006       2.061308 
1 1 1 18 4  11 o 11.30582 3.174507  0.7140263      1.061028  1.217451       1.248074  -0.5981702     2.014987  11.81981 4.195781  10.79183 4.765018  1.027983       6.349013 
1 1 1 18 4  12 o 89.24934 1.151122  79.80773       2.053721  79.79569       2.951046  79.81904       2.859897  89.24011 1.653430  89.25857 1.602030  -0.1845551E-01 2.302245 
1 1 1 18 4  13 o 68.79178 1.157622  46.60038       1.566991  52.26621       2.497789  42.92329       2.012223  72.16269 1.730665  65.42086 1.537906  6.741829       2.315245 
1 1 1 18 4  14 o 47.24871 2.533459  21.11236       1.554534  25.28951       4.658053  20.58881       1.649078  49.26368 4.727674  45.23375 1.822841  4.029938       5.066917 
1 1 1 18 4  15 o 9.317007 2.842285  -0.9042352E-01 0.9589225 0.1151745      1.445718  -0.2519296     1.281353  9.897618 4.198984  8.736397 3.831822  1.161222       5.684569 
1 1 1 18 4  16 o 13.74873 3.166482  1.982980       0.9958704 1.948976       1.355184  2.022901       1.468361  13.60199 4.385970  13.89547 4.568338  -0.2934799     6.332965 
1 1 1 18 4  17 o 15.12812 4.535391  1.486060       1.630118  1.521679       1.716498  1.158637       5.204188  12.94207 4.874574  17.31417 7.649680  -4.372093      9.070782 
1 1 1 18 4  18 o 10.99308 3.256572  0.6087459      1.210290  0.8814058      1.688407  0.3205667      1.735793  11.39496 4.659984  10.59121 4.550339  0.8037491      6.513143 
1 1 1 18 4  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 18 5  0  o 244.2887 3.644776  599.5937       15.45469  600.5977       17.88694  596.6368       30.69720  244.8808 3.653993  243.6965 6.307606  0.000000       0.000000 
1 1 1 18 5  1  o 246.4448 2.649037  611.7101       11.89006  616.3209       14.17360  600.7579       21.84451  248.1195 2.856205  244.7701 4.462251  3.349457       5.298074 
1 1 1 18 5  2  o 96.55873 1.108462  93.62694       2.125815  96.66758       2.870587  89.93430       3.163413  98.30378 1.460059  94.81367 1.668226  3.490105       2.216924 
1 1 1 18 5  3  o 189.7191 1.820513  360.6478       6.680687  361.5466       8.441832  359.1415       10.92819  190.0633 2.220795  189.3750 2.885332  0.6883545      3.641026 
1 1 1 18 5  4  o 68.52856 0.9564598 45.86546       1.243623  43.63652       1.516537  50.44177       2.173007  66.04997 1.148022  71.00716 1.530133  -4.957184      1.912920 
1 1 1 18 5  5  o 121.9055 1.604294  148.6532       3.909101  152.1658       5.648202  145.4238       5.415729  123.2853 2.290704  120.5257 2.246710  2.759529       3.208588 
1 1 1 18 5  6  o 53.78323 1.684553  33.74069       1.444899  20.90717       2.815525  38.32896       1.683491  45.67033 3.082444  61.89613 1.359933  -16.22579      3.369107 
1 1 1 18 5  7  o 160.2586 1.627538  256.8711       5.158392  259.7507       7.928364  254.7573       6.792730  161.0174 2.461958  159.4997 2.129386  1.517715       3.255077 
1 1 1 18 5  8  f 113.3799 1.160981  128.6237       2.630868  130.1805       3.800357  127.1911       3.645680  114.0367 1.666287  112.7232 1.617095  1.313515       2.321962 
1 1 1 18 5  9  o 70.27613 1.200009  49.03697       1.676867  45.83628       2.230189  53.20002       2.543468  67.66237 1.648028  72.88989 1.744733  -5.227524      2.400018 
1 1 1 18 5  10 o 37.08707 1.330523  13.70741       0.9833573 14.59152       1.468345  12.98840       1.324159  38.16440 1.923711  36.00973 1.838613  2.154667       2.661045 
1 1 1 18 5  11 o 111.5754 1.295296  124.8300       2.873315  123.8305       4.295115  125.6397       3.865687  111.1586 1.931976  111.9922 1.725874  -0.8335648     2.590593 
1 1 1 18 5  12 o 73.21798 1.145372  53.82780       1.673709  51.08806       2.402959  56.40938       2.332574  71.39886 1.682771  75.03709 1.554281  -3.638229      2.290744 
1 1 1 18 5  13 o 59.91474 1.191208  36.14312       1.414529  35.08207       2.131965  36.97752       1.890604  59.11131 1.803348  60.71817 1.556869  -1.606857      2.382415 
1 1 1 18 5  14 o 20.56034 2.569864  4.552511       1.004831  3.380321       1.479294  5.556684       1.369177  17.74022 4.224144  23.38046 2.928037  -5.640240      5.139727 
1 1 1 18 5  15 o 38.83451 1.527598  15.21049       1.184613  15.57984       1.732360  14.88610       1.623523  39.26862 2.205783  38.40041 2.113940  0.8682060      3.055195 
1 1 1 18 5  16 o 24.90868 2.180849  6.420559       1.057037  4.638704       1.449733  8.443028       1.544517  21.11485 3.432970  28.70251 2.690561  -7.587660      4.361697 
1 1 1 18 5  17 o 18.11554 3.269392  3.683577       1.222024  4.964622       1.763307  2.499700       1.695115  21.13871 4.320089  15.09236 4.908413  6.046345       6.538784 
1 1 1 18 5  18 o 25.68187 2.743248  7.258415       1.396162  7.062924       2.097341  7.413977       1.870939  25.19831 4.161670  26.16544 3.575212  -0.9671288     5.486495 
1 1 1 18 5  19 o 12.49971 3.525800  1.550785       1.343555  2.019532       1.883869  1.065555       1.916704  13.29955 5.078354  11.69988 4.892379  1.599675       7.051600 
1 1 1 18 6  0  o 158.2541 2.447374  245.8581       6.523832  241.5644       7.410505  260.6484       13.75390  155.3368 2.386563  161.1713 4.273508  0.000000       0.000000 
1 1 1 18 6  1  o 94.33919 1.397390  82.56365       2.452096  72.79431       2.902053  106.9462       4.584716  85.30127 1.701061  103.3771 2.217472  -18.07584      2.794779 
1 1 1 18 6  2  o 87.58345 1.076541  77.19472       1.640936  77.67144       1.902412  75.80917       3.243196  88.12304 1.079407  87.04385 1.862967  1.079185       2.153082 
1 1 1 18 6  3  o 160.2813 1.974093  257.8193       6.197690  260.1008       8.013007  254.4221       9.777805  161.1886 2.485600  159.3739 3.067567  1.814651       3.948186 
1 1 1 18 6  4  o 152.5259 1.560177  231.3980       4.657298  226.0219       5.965456  239.7896       7.452960  150.2846 1.984720  154.7671 2.407798  -4.482498      3.120353 
1 1 1 18 6  5  o 166.0867 1.906525  267.4313       5.786879  255.3502       6.831580  298.1214       10.88846  159.7117 2.138723  172.4618 3.156774  -12.75011      3.813051 
1 1 1 18 6  6  o 89.63826 1.028501  80.40073       1.836195  80.48396       2.486687  80.30093       2.722905  89.69144 1.386246  89.58508 1.519731  0.1063614      2.057003 
1 1 1 18 6  7  o 14.07111 2.087786  2.033530       0.5629570 2.249698       0.8745099 1.880557       0.7356566 14.70062 3.074018  13.44160 2.825918  1.259018       4.175572 
1 1 1 18 6  8  o 48.57084 1.100542  23.90657       0.9961833 22.79588       1.743172  24.44522       1.213943  47.71407 1.826686  49.42761 1.228001  -1.713543      2.201083 
1 1 1 18 6  9  o 102.3133 1.192367  104.9409       2.428626  103.4731       3.598745  106.1684       3.291036  101.6487 1.770187  102.9778 1.597934  -1.329086      2.384734 
1 1 1 18 6  10 o 59.17155 1.053735  35.05073       1.247004  35.29484       1.764589  34.80720       1.762474  59.37755 1.485906  58.96556 1.494495  0.4119835      2.107470 
1 1 1 18 6  11 o 86.23027 1.180169  74.70153       2.027010  71.57071       2.966523  77.44347       2.776183  84.52298 1.754862  87.93757 1.578497  -3.414589      2.360337 
1 1 1 18 6  12 o 41.92373 1.201478  17.67513       0.9961307 17.20515       1.516103  18.03214       1.321372  41.42403 1.829979  42.42342 1.557361  -0.9993858     2.402956 
1 1 1 18 6  13 o 31.28675 1.571851  9.657619       0.9675493 10.88357       1.543804  8.864570       1.241664  32.87946 2.347672  29.69404 2.090764  3.185423       3.143701 
1 1 1 18 6  14 f 11.69719 3.656135  0.9315092E-01  1.282025  0.3223542      1.386387  -1.259597      3.368080  10.09814 4.187726  13.29625 5.994350  -3.198109      7.312269 
1 1 1 18 6  15 o 38.11117 1.537642  14.61931       1.169364  15.53879       1.726403  13.83985       1.589524  39.20913 2.201531  37.01321 2.147239  2.195923       3.075284 
1 1 1 18 6  16 o 9.250044 2.840643  -0.1265510     0.9862366 -0.4827598     1.398391  0.2259717      1.391136  8.700541 3.894716  9.799548 4.136207  -1.099008      5.681287 
1 1 1 18 6  17 o 11.92861 3.146250  1.293516       0.9897622 1.491066       1.217417  0.9083709      1.699860  12.12297 4.159224  11.73425 4.721907  0.3887243      6.292499 
1 1 1 18 6  18 o 13.36958 3.410711  1.225884       1.302577  -0.4819047     1.690803  3.719299       2.043022  9.348399 4.229069  17.39077 5.352268  -8.042369      6.821422 
1 1 1 18 6  19 o 33.26990 2.210957  12.02804       1.460760  11.58188       1.940687  12.61123       2.218782  32.70137 2.967287  33.83843 3.278494  -1.137058      4.421913 
1 1 1 18 7  0  o 173.0856 2.682004  287.4256       7.579469  278.4799       8.477729  323.0563       16.91930  166.7766 2.542965  179.3946 4.722914  0.000000       0.000000 
1 1 1 18 7  1  o 174.5129 1.669923  305.7551       5.659704  308.7921       7.209692  300.8782       9.136234  175.6649 2.052115  173.3609 2.635033  2.303970       3.339847 
1 1 1 18 7  2  o 90.51167 1.103536  82.60937       1.738908  83.29308       2.017442  80.63335       3.429697  91.25546 1.105381  89.76790 1.910314  1.487556       2.207072 
1 1 1 18 7  3  o 10.52950 2.460544  0.9562517      0.5499712 0.8124934      0.6431829 1.347224       1.060696  9.212466 3.023494  11.84653 3.882731  -2.634066      4.921089 
1 1 1 18 7  4  o 133.8898 1.416989  178.3087       3.720214  174.0270       4.782656  184.8684       5.919726  131.8767 1.813307  135.9030 2.177924  -4.026291      2.833978 
1 1 1 18 7  5  o 165.8774 1.903339  275.3049       5.946423  274.6291       7.270787  276.6703       10.33389  165.6202 2.195018  166.1345 3.110096  -0.5142822     3.806679 
1 1 1 18 7  6  o 86.76376 0.9860079 75.26147       1.710220  77.13421       2.464449  73.52184       2.375249  87.80382 1.403384  85.72369 1.385410  2.080124       1.972016 
1 1 1 18 7  7  o 172.1696 1.756868  297.0987       5.975352  296.4543       9.193390  297.5701       7.862649  171.9811 2.672790  172.3582 2.280905  -0.3770142     3.513735 
1 1 1 18 7  8  o 100.8686 1.235561  102.2334       2.450021  103.9259       3.198294  99.82957       3.811523  101.8944 1.569416  99.84276 1.908763  2.051643       2.471122 
1 1 1 18 7  9  f 75.44135 1.619277  56.85985       2.050639  56.69315       2.332831  57.42656       4.301215  75.25091 1.550035  75.63179 2.843523  -0.3808823     3.238554 
1 1 1 18 7  10 f 19.41409 3.006028  4.194500       1.027682  4.563047       1.191901  3.126635       2.028859  21.31973 2.795300  17.50845 5.322698  3.811289       6.012055 
1 1 1 18 7  11 o 87.36049 1.322475  76.04760       2.197664  77.87691       3.759467  75.09798       2.708668  88.12619 2.133002  86.59478 1.563991  1.531410       2.644951 
1 1 1 18 7  12 o 51.44355 1.150228  26.46956       1.174848  26.93286       1.778535  26.11090       1.564870  51.83607 1.715538  51.05103 1.532653  0.7850380      2.300455 
1 1 1 18 7  13 o 25.60023 3.859061  7.896625       1.131589  5.429185       3.886763  8.125139       1.182828  22.76942 7.432516  28.43104 2.080171  -5.661621      7.718122 
1 1 1 18 7  14 o 76.66234 1.311572  59.24477       1.999684  60.16882       2.701163  58.12423       2.974518  77.35232 1.746013  75.97236 1.957632  1.379959       2.623144 
1 1 1 18 7  15 o 45.49513 1.395069  20.65222       1.259070  22.64409       1.935632  19.19132       1.657691  47.36123 2.043478  43.62903 1.899756  3.732193       2.790139 
1 1 1 18 7  16 o 13.45423 3.187770  1.863037       1.010334  2.037295       1.463346  1.704305       1.396642  13.91295 4.560531  12.99551 4.455230  0.9174461      6.375540 
1 1 1 18 7  17 o 19.72756 3.005862  4.613888       1.298160  1.142232       1.918289  7.547042       1.763247  12.59049 5.036973  26.86463 3.281725  -14.27414      6.011724 
1 1 1 18 7  18 o 8.726682 2.836533  -0.7869392     1.138467  -0.6277779     1.545319  -0.9758660     1.683629  8.723222 3.976810  8.730142 4.045821  -0.6919861E-02 5.673067 
1 1 1 18 7  19 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 18 8  0  o 67.76622 1.656316  45.37585       2.134850  43.77127       2.625873  48.50423       3.666516  66.05888 1.991513  69.47356 2.647150  0.000000       0.000000 
1 1 1 18 8  1  o 85.48056 1.343139  73.29024       2.233000  73.87801       2.849766  72.35534       3.594079  85.93194 1.658153  85.02918 2.113438  0.9027557      2.686279 
1 1 1 18 8  2  f 39.03038 1.127305  15.38474       0.7016807 15.48091       0.7849160 15.00208       1.565714  39.34231 0.9975470 38.71845 2.021922  0.6238556      2.254611 
1 1 1 18 8  3  o 145.7833 1.603917  212.7085       4.675922  211.3810       6.553906  214.0847       6.673213  145.3209 2.254977  146.2457 2.281507  -0.9248047     3.207834 
1 1 1 18 8  4  o 85.70341 1.113051  73.34485       1.721861  73.15439       2.034599  73.82549       3.232191  85.51745 1.189581  85.88938 1.881601  -0.3719330     2.226101 
1 1 1 18 8  5  o 50.32737 1.666454  24.10327       1.559297  22.16856       1.854221  28.77590       2.881603  47.06045 1.970041  53.59430 2.688349  -6.533848      3.332909 
1 1 1 18 8  6  o 179.3628 2.083187  323.2560       7.012401  320.2589       12.22705  324.7250       8.560114  178.6662 3.421758  180.0594 2.377025  -1.393219      4.166374 
1 1 1 18 8  7  o 57.80174 1.049664  32.87074       1.134270  35.01057       2.027686  31.89619       1.368399  59.14064 1.714292  56.46283 1.211769  2.677811       2.099329 
1 1 1 18 8  8  o 82.75732 1.105441  68.80499       1.811253  70.44144       2.413166  66.69363       2.741044  83.89461 1.438213  81.62003 1.679149  2.274582       2.210881 
1 1 1 18 8  9  o 69.83255 0.9832265 48.79911       1.372083  46.10611       1.921877  51.59861       1.959508  67.86690 1.415916  71.79819 1.364594  -3.931297      1.966453 
1 1 1 18 8  10 o 49.36387 1.071070  24.43092       1.047443  24.15284       1.589947  24.64414       1.392272  49.11105 1.618726  49.61669 1.403028  -0.5056381     2.142139 
1 1 1 18 8  11 o 103.8803 1.263774  108.1508       2.608572  107.9276       3.916459  108.3288       3.497196  103.7720 1.887051  103.9886 1.681528  -0.2166519     2.527548 
1 1 1 18 8  12 f 40.89154 1.233812  16.37298       0.9780385 18.30488       1.630311  15.28680       1.222444  42.72263 1.908018  39.06046 1.564810  3.662163       2.467623 
1 1 1 18 8  13 o 17.26367 2.612077  2.879596       0.8530138 4.351055       1.453247  2.106146       1.053613  20.38905 3.700134  14.13830 3.687925  6.250751       5.224154 
1 1 1 18 8  14 o 32.35781 1.578905  10.64871       1.007222  10.00276       1.533098  11.13925       1.336008  31.46017 2.436570  33.25546 2.008705  -1.795294      3.157810 
1 1 1 18 8  15 o 53.56804 1.296077  28.87431       1.386540  29.64655       2.026205  28.19423       1.901462  54.23277 1.868063  52.90332 1.797111  1.329449       2.592155 
1 1 1 18 8  16 o 53.05039 1.411319  28.52709       1.495194  28.82055       2.179382  28.26614       2.055132  53.28959 2.044848  52.81120 1.945736  0.4783936      2.822639 
1 1 1 18 8  17 o 11.53140 3.306228  0.8182883      1.187544  0.9698700      1.715863  0.6789274      1.645242  11.86954 4.757451  11.19325 4.592520  0.6762915      6.612456 
1 1 1 18 8  18 o 16.08308 3.982594  3.108996       1.395677  3.128450       1.540619  3.019955       3.295963  16.13780 4.567502  16.02835 6.525499  0.1094494      7.965188 
1 1 1 18 8  19 o 10.24913 3.214277  0.2240856      1.303126  0.3809507      1.710797  0.7286381E-02  2.011241  10.18933 4.448619  10.30893 4.640700  -0.1196032     6.428554 
1 1 1 18 9  0  o 41.08094 2.131479  17.61252       1.658930  19.02906       2.124439  15.39904       2.655639  43.40218 2.464003  38.75970 3.478720  0.000000       0.000000 
1 1 1 18 9  1  o 95.67927 1.490434  91.67970       2.849255  96.34425       4.028383  87.01019       4.030526  98.11818 2.052822  93.24036 2.161364  4.877823       2.980868 
1 1 1 18 9  2  o 151.6918 2.525377  209.2138       6.516545  192.2437       7.337467  272.5774       14.17832  138.5632 2.647698  164.8205 4.301140  -26.25731      5.050754 
1 1 1 18 9  3  o 149.4185 1.715703  224.5035       4.851792  226.6105       5.979367  220.4423       8.301324  150.4777 1.986795  148.3593 2.797711  2.118439       3.431405 
1 1 1 18 9  4  o 48.67107 0.9863863 23.57984       0.8460474 23.44763       0.9845570 23.95309       1.654240  48.41682 1.016751  48.92532 1.690577  -0.5084953     1.972773 
1 1 1 18 9  5  f 194.5723 1.959982  376.9515       7.476286  367.8258       9.606778  390.9665       11.90531  191.6385 2.506485  197.5062 3.013909  -5.867722      3.919964 
1 1 1 18 9  6  o 144.2578 1.394049  208.3506       4.022018  208.9251       5.682085  207.7737       5.693920  144.4575 1.966697  144.0581 1.976258  0.3994141      2.788099 
1 1 1 18 9  7  o 156.1213 1.632757  243.5767       5.011883  247.6008       7.872910  240.8347       6.498851  157.1764 2.504483  155.0663 2.095508  2.110123       3.265515 
1 1 1 18 9  8  o 41.09947 0.9224691 16.71078       0.7487639 18.08022       1.172004  15.76635       0.9732919 42.50430 1.378689  39.69464 1.225974  2.809650       1.844938 
1 1 1 18 9  9  o 45.49305 1.026356  20.89080       0.9237515 19.32843       1.380825  22.15646       1.242812  43.93641 1.571390  47.04969 1.320744  -3.113277      2.052713 
1 1 1 18 9  10 o 78.58934 1.066465  61.74036       1.674722  65.35052       2.422618  58.43616       2.317695  80.78654 1.499394  76.39213 1.516972  4.394417       2.132930 
1 1 1 18 9  11 o 55.82066 1.393827  31.50021       1.531574  32.90734       2.022464  29.60827       2.345122  57.30823 1.764549  54.33310 2.158097  2.975128       2.787655 
1 1 1 18 9  12 o 52.06035 2.311879  26.19736       1.439779  28.81862       4.662805  25.92110       1.513750  53.25529 4.377786  50.86541 1.487996  2.389881       4.623758 
1 1 1 18 9  13 o 12.98849 2.924870  1.714940       0.8786819 1.030653       1.401340  2.158288       1.127968  11.66012 4.401025  14.31686 3.853627  -2.656744      5.849741 
1 1 1 18 9  14 o 36.50160 1.429472  13.55058       1.030234  12.48264       1.549049  14.39762       1.379575  35.17441 2.201954  37.82880 1.823446  -2.654385      2.858943 
1 1 1 18 9  15 o 30.36548 3.003387  10.15361       1.454860  10.54360       1.667133  8.908010       2.979393  32.22378 2.586806  28.50719 5.421234  3.716595       6.006774 
1 1 1 18 9  16 o 27.11999 3.827008  7.126618       1.405963  10.10086       4.038097  6.716326       1.499807  28.73027 7.066983  25.50971 2.939679  3.220560       7.654016 
1 1 1 18 9  17 o 17.90043 3.314728  3.623432       1.279007  5.310091       1.820339  1.978912       1.797456  21.83815 4.321526  13.96272 5.027337  7.875423       6.629457 
1 1 1 18 9  18 o 13.67040 3.386904  2.161520       1.139177  2.070853       1.513593  2.279981       1.730108  13.38922 4.633378  13.95158 4.941283  -0.5623541     6.773807 
1 1 1 18 9  19 o 29.41887 2.712437  9.874992       1.577538  12.12027       2.372567  8.095736       2.112043  32.57246 3.641984  26.26529 4.020598  6.307169       5.424874 
1 1 1 18 10 0  o 23.45794 3.059885  5.119688       1.061113  4.592703       1.175958  7.429244       2.461825  21.23899 2.774052  25.67690 5.454926  0.000000       0.000000 
1 1 1 18 10 1  o 46.12098 1.052492  21.26875       0.9696003 21.06341       1.334951  21.49804       1.410620  45.88591 1.454642  46.35605 1.521505  -0.4701385     2.104985 
1 1 1 18 10 2  o 281.1375 3.235269  791.9769       18.19111  791.9769       18.19111  ?              ?         281.1375 3.235269  ?        ?         ?              ?        
1 1 1 18 10 3  o 203.5295 2.297216  413.6045       8.771066  410.6425       10.67140  419.7722       15.39866  202.4904 2.635040  204.5686 3.763690  -2.078232      4.594431 
1 1 1 18 10 4  o 215.0242 2.291749  463.5721       9.855511  465.4296       13.97960  461.7367       13.89636  215.4518 3.244252  214.5965 3.237789  0.8553162      4.583497 
1 1 1 18 10 5  o 99.08754 1.148091  98.41821       2.241494  99.24854       2.935095  97.25629       3.472027  99.59577 1.473504  98.57932 1.761032  1.016457       2.296181 
1 1 1 18 10 6  o 147.5371 1.542496  217.8064       4.485752  216.8648       5.860489  219.1384       6.970565  147.1710 1.991048  147.9032 2.356461  -0.7322845     3.084993 
1 1 1 18 10 7  o 61.70038 1.117999  38.36992       1.358165  39.74339       1.789243  36.50262       2.086255  63.01797 1.419630  60.38279 1.727525  2.635174       2.235999 
1 1 1 18 10 8  o 32.19112 1.127371  10.64661       0.6770939 9.591197       1.163444  11.18715       0.8326212 30.94618 1.879787  33.43607 1.245094  -2.489883      2.254741 
1 1 1 18 10 9  o 62.38012 0.9380854 38.72211       1.160228  40.59298       1.778117  37.33498       1.531077  63.68175 1.396096  61.07850 1.253368  2.603256       1.876171 
1 1 1 18 10 10 o 25.74769 1.490341  6.577360       0.7272546 6.863692       1.259169  6.434033       0.8908688 26.15338 2.407278  25.34200 1.757692  0.8113804      2.980683 
1 1 1 18 10 11 o 110.5470 1.310240  122.1558       2.860078  124.4743       4.429597  120.4983       3.745457  111.4257 1.987691  109.6683 1.707629  1.757401       2.620480 
1 1 1 18 10 12 o 81.87281 1.170206  67.37006       1.909891  64.96123       2.786225  69.50515       2.623135  80.47861 1.731035  83.26701 1.575135  -2.788391      2.340412 
1 1 1 18 10 13 o 36.11113 1.430030  13.11324       1.008857  13.11278       1.608763  13.11353       1.295171  36.08903 2.228881  36.13323 1.792216  -0.4420090E-01 2.860061 
1 1 1 18 10 14 o 16.78024 2.785823  3.014884       0.9052390 2.958758       1.434530  3.052022       1.166915  16.59999 4.290787  16.96048 3.554206  -0.3604908     5.571645 
1 1 1 18 10 15 o 12.21464 3.045569  1.184071       0.9584385 2.227880       1.480363  0.4307749      1.257594  14.56432 4.570974  9.864968 4.025937  4.699351       6.091139 
1 1 1 18 10 16 o 28.79519 2.062013  8.580911       1.165021  8.489656       1.826161  8.643540       1.512880  28.57294 3.195613  29.01745 2.606845  -0.4445057     4.124025 
1 1 1 18 10 17 o 27.56470 2.346348  8.027422       1.288922  7.407139       1.842753  8.621566       1.803503  26.44750 3.483794  28.68190 3.143975  -2.234394      4.692696 
1 1 1 18 10 18 o 17.35606 3.630379  4.080116       1.459873  1.983704       2.591822  5.054304       1.766804  14.07715 5.768039  20.63498 4.410026  -6.557827      7.260758 
1 1 1 18 10 19 o 10.78152 3.483047  -0.8070873E-01 1.572535  0.4417580      2.757867  -0.3324135     1.914210  11.88154 5.386690  9.681497 4.417016  2.200044       6.966094 
1 1 1 18 11 0  o 140.1434 2.178740  199.3400       5.425533  202.3783       6.383423  191.4333       10.29752  142.1717 2.246223  138.1151 3.733914  0.000000       0.000000 
1 1 1 18 11 1  o 166.3287 1.682316  276.4039       5.523398  273.5558       7.231919  280.3911       8.556658  165.3168 2.187290  167.3405 2.556661  -2.023636      3.364633 
1 1 1 18 11 2  o 80.95651 1.647038  65.57764       2.666768  65.57764       2.666768  ?              ?         80.95651 1.647038  ?        ?         ?              ?        
1 1 1 18 11 3  o 229.6187 2.422897  530.4614       9.677357  532.2163       11.21002  525.3277       19.17335  230.5306 2.431351  228.7067 4.191689  1.823914       4.845794 
1 1 1 18 11 4  o 222.6527 2.111272  498.6423       9.136023  504.6433       11.65886  489.0946       14.70585  224.4546 2.597154  220.8508 3.329365  3.603836       4.222544 
1 1 1 18 11 5  o 65.47346 1.462169  43.12052       1.734519  42.44690       3.217146  43.39656       2.059483  65.09406 2.471152  65.85287 1.563700  -0.7588120     2.924337 
1 1 1 18 11 6  o 137.5635 1.389043  189.6905       3.681068  190.2719       4.625611  188.6866       6.078810  137.8750 1.677466  137.2521 2.214469  0.6229095      2.778087 
1 1 1 18 11 7  o 80.29745 0.9800763 64.52770       1.569580  64.50218       2.307056  64.54971       2.141608  80.28039 1.436874  80.31452 1.333263  -0.3413391E-01 1.960153 
1 1 1 18 11 8  o 43.20541 0.9665468 18.92737       0.8172964 17.37579       1.265257  20.03834       1.070632  41.66169 1.518490  44.74915 1.196260  -3.087460      1.933094 
1 1 1 18 11 9  o 92.87290 1.138200  86.37386       2.113878  87.44176       2.978361  85.28987       3.000715  93.45260 1.593515  92.29321 1.625642  1.159393       2.276401 
1 1 1 18 11 10 o 82.13432 1.126911  67.56243       1.851097  68.05714       2.614221  67.06497       2.621488  82.43649 1.585597  81.83215 1.601747  0.6043396      2.253821 
1 1 1 18 11 11 o 16.63239 3.262961  2.887479       0.8475543 2.016455       2.579077  2.992935       0.8973960 16.00622 5.985681  17.25855 2.599859  -1.252323      6.525921 
1 1 1 18 11 12 o 13.53294 2.889579  1.825555       0.8151310 2.096385       1.396446  1.685584       1.003910  14.31296 4.429058  12.75292 3.712425  1.560042       5.779157 
1 1 1 18 11 13 o 20.81060 2.295027  4.576424       0.8644708 4.168053       1.488984  4.784061       1.061736  19.85362 3.888554  21.76759 2.438800  -1.913977      4.590054 
1 1 1 18 11 14 o 35.68139 1.451260  12.79386       1.016761  13.05106       1.604854  12.62140       1.314156  35.95372 2.231833  35.40905 1.855678  0.5446663      2.902519 
1 1 1 18 11 15 o 27.93666 1.970016  8.304520       1.052458  6.128063       1.582879  10.02918       1.409043  24.41453 3.241675  31.45879 2.239507  -7.044260      3.940032 
1 1 1 18 11 16 o 39.08600 1.652313  15.56422       1.289059  16.48074       1.897932  14.77939       1.756303  40.14036 2.364119  38.03163 2.309003  2.108730       3.304626 
1 1 1 18 11 17 f 10.32607 3.057303  -0.9385540E-02 1.132332  -1.219299      1.537704  1.423890       1.673635  8.137594 3.807764  12.51455 4.784281  -4.376955      6.114606 
1 1 1 18 11 18 o 17.99282 3.282199  3.863995       1.192119  3.068470       1.576200  4.927288       1.822263  15.83384 4.665416  20.15179 4.617924  -4.317953      6.564398 
1 1 1 18 12 0  o 167.4290 2.575783  274.3370       7.257483  268.7392       8.235196  293.8021       15.35645  163.8178 2.514849  171.0401 4.496018  0.000000       0.000000 
1 1 1 18 12 1  o 51.31539 1.675046  26.34945       1.719112  26.34945       1.719112  ?              ?         51.31539 1.675046  ?        ?         ?              ?        
1 1 1 18 12 2  o 135.2337 1.576655  181.1889       3.955204  178.0717       4.752782  188.2103       7.132987  133.3915 1.781516  137.0759 2.601839  -3.684341      3.153310 
1 1 1 18 12 3  o 156.7995 1.783400  249.4880       5.348808  257.9357       6.716089  234.8367       8.844692  160.5155 2.092037  153.0834 2.888847  7.432129       3.566799 
1 1 1 18 12 4  o 89.41167 1.415745  80.24357       2.445187  80.87185       3.087992  79.18742       4.003698  89.89441 1.717566  88.92892 2.251066  0.9654922      2.831490 
1 1 1 18 12 5  o 63.79474 0.9760208 39.72200       1.101017  38.63597       1.277236  42.86335       2.172253  62.14758 1.027583  65.44190 1.659680  -3.294327      1.952042 
1 1 1 18 12 6  o 26.41954 1.420508  6.531157       0.6757982 6.001326       0.7845426 8.054894       1.330464  24.48621 1.602009  28.35286 2.346260  -3.866650      2.841015 
1 1 1 18 12 7  o 45.21983 1.186744  20.26641       1.036722  19.70569       1.298444  21.25248       1.721893  44.37184 1.463140  46.06782 1.868867  -1.695976      2.373487 
1 1 1 18 12 8  o 160.8499 1.687906  259.3976       5.362323  258.9727       7.046840  259.9821       8.264917  160.7299 2.192137  160.9699 2.567224  -0.2400513     3.375812 
1 1 1 18 12 9  o 119.2790 1.362801  141.6524       3.174875  146.6259       5.109195  138.5239       4.052220  120.9511 2.112091  117.6068 1.722782  3.344284       2.725602 
1 1 1 18 12 10 o 51.95395 1.016417  26.86318       1.042824  28.02149       1.622624  26.04810       1.361146  52.89788 1.533733  51.01001 1.334195  1.887875       2.032834 
1 1 1 18 12 11 o 61.21834 1.088986  37.20868       1.306019  39.18885       2.090867  35.94181       1.672409  62.53156 1.671849  59.90511 1.395882  2.626450       2.177973 
1 1 1 18 12 12 o 47.86726 1.212121  23.03926       1.127988  22.80980       1.818433  23.18277       1.438102  47.65247 1.908016  48.08205 1.495467  -0.4295807     2.424241 
1 1 1 18 12 13 o 42.16502 1.378500  17.54345       1.110205  19.11869       1.907759  16.73681       1.365179  43.52740 2.191446  40.80264 1.672905  2.724762       2.757000 
1 1 1 18 12 14 o 36.92229 1.415984  13.64376       1.028984  14.27987       1.620828  13.21430       1.331787  37.61497 2.154498  36.22961 1.837981  1.385357       2.831967 
1 1 1 18 12 15 o 11.97746 3.588846  0.7567248      1.147145  -1.526860      3.405207  1.049061       1.218361  12.86272 5.876942  11.09220 4.120780  1.770522       7.177693 
1 1 1 18 12 16 o 14.96646 4.187985  0.9497362      1.407988  0.3327398      1.525251  4.505814       3.661724  10.29893 4.338214  19.63398 7.164969  -9.335051      8.375971 
1 1 1 18 12 17 o 14.74352 3.426356  2.417216       1.180634  1.866575       1.606435  3.063977       1.741009  13.30743 4.756534  16.17962 4.933056  -2.872196      6.852711 
1 1 1 18 12 18 o 14.01282 3.328407  2.420251       1.208690  3.537719       1.614335  0.9946302      1.823385  16.70390 4.658728  11.32174 4.754938  5.382152       6.656815 
1 1 1 18 13 0  o 89.42549 1.729815  80.67882       3.013999  82.45723       3.885315  77.99139       4.776158  90.70394 2.144419  88.14703 2.714869  0.000000       0.000000 
1 1 1 18 13 1  o 89.23939 1.291429  79.86341       2.278899  80.79991       3.014812  78.61494       3.480905  89.85685 1.677564  88.62193 1.963907  1.234924       2.582857 
1 1 1 18 13 2  o 106.4315 1.695305  111.2776       2.387440  110.5698       2.548568  116.3498       6.822685  105.1328 1.212071  107.7302 3.166562  -2.597351      3.390609 
1 1 1 18 13 3  o 126.6137 1.442864  162.3952       3.349067  165.3837       4.022638  155.6448       6.045874  128.5620 1.564474  124.6655 2.424839  3.896545       2.885728 
1 1 1 18 13 4  o 110.0723 1.382122  121.0701       2.879274  120.5986       3.536529  121.9969       4.958698  109.7751 1.610806  110.3695 2.246408  -0.5943985     2.764244 
1 1 1 18 13 5  o 70.21411 1.166519  49.31162       1.636507  48.65186       2.258278  50.04126       2.374861  69.72099 1.619511  70.70724 1.679361  -0.9862595     2.333039 
1 1 1 18 13 6  f 59.75361 1.739274  37.83773       1.836703  40.58976       2.188696  31.28554       3.377169  63.67338 1.718690  55.83385 3.024302  7.839531       3.478549 
1 1 1 18 13 7  o 52.13576 1.406225  27.20116       1.432832  19.99336       1.954626  35.57299       2.106553  44.66822 2.187938  59.60330 1.767145  -14.93508      2.812450 
1 1 1 18 13 8  o 45.52005 1.045711  21.04332       0.9173160 19.57091       1.485838  21.95017       1.166074  44.20745 1.680529  46.83265 1.244937  -2.625206      2.091422 
1 1 1 18 13 9  o 76.90043 1.022518  59.08924       1.563908  60.31306       2.349096  58.11502       2.095898  77.60966 1.513404  76.19119 1.375420  1.418472       2.045036 
1 1 1 18 13 10 o 43.76859 1.125381  19.22314       0.9374157 19.07172       1.589569  19.30388       1.160741  43.62530 1.821843  43.91187 1.321671  -0.2865753     2.250762 
1 1 1 18 13 11 o 59.99300 1.137367  35.62053       1.352417  39.31740       2.089225  32.95406       1.774336  62.63466 1.667786  57.35133 1.546900  5.283333       2.274733 
1 1 1 18 13 12 o 43.30487 1.234383  18.41907       1.017577  20.11572       1.762682  17.57102       1.246205  44.74719 1.969601  41.86255 1.488449  2.884644       2.468767 
1 1 1 18 13 13 o 35.30672 1.453463  12.79548       0.9741484 11.79516       1.626332  13.35519       1.216530  34.16351 2.380217  36.44992 1.668768  -2.286411      2.906926 
1 1 1 18 13 14 o 41.91817 1.359663  17.95687       1.115558  16.37834       1.721543  19.09949       1.464677  40.26846 2.137583  43.56789 1.680914  -3.299423      2.719326 
1 1 1 18 13 15 o 53.21591 1.323368  28.90212       1.393951  26.53478       2.071582  30.86093       1.884377  51.15374 2.024858  55.27808 1.704452  -4.124336      2.646736 
1 1 1 18 13 16 o 43.99384 1.522229  19.50016       1.331191  22.17844       2.019007  17.44050       1.770544  46.62903 2.164968  41.35865 2.140476  5.270374       3.044458 
1 1 1 18 13 17 o 11.13984 3.260518  0.6393282      1.184289  0.1523131      1.568977  1.284243       1.805495  9.936493 4.298427  12.34318 4.903820  -2.406690      6.521037 
1 1 1 18 13 18 o 12.40528 4.915285  0.000000       0.000000  ?              ?         1.675586       1.809472  ?        ?         12.40528 4.915285  ?              ?        
1 1 1 18 14 0  o 9.872644 3.970706  1.111391       0.9596723 0.9765216      1.056311  1.748954       2.296661  8.291813 4.533088  11.45348 6.520517  0.000000       0.000000 
1 1 1 18 14 1  o 109.0395 1.122110  119.1635       2.387975  119.8635       3.064062  118.0805       3.811065  109.4556 1.399682  108.6234 1.754256  0.8322296      2.244220 
1 1 1 18 14 2  o 25.19181 3.078249  8.789412       0.6762052 9.116853       0.6997010 4.158025       2.631492  30.18896 1.158869  20.19465 6.046445  9.994310       6.156498 
1 1 1 18 14 3  o 11.84437 2.772503  1.298767       0.7360217 1.199586       0.9085310 1.488152       1.255452  11.10709 3.592138  12.58164 4.224174  -1.474546      5.545007 
1 1 1 18 14 4  o 158.1861 1.936882  251.3988       6.047815  254.4979       7.964029  247.1771       9.295262  159.3719 2.498568  157.0002 2.960271  2.371674       3.873764 
1 1 1 18 14 5  o 163.0314 2.248222  266.7650       7.330546  265.1332       10.34603  268.4099       10.38801  162.5302 3.182802  163.5327 3.176128  -1.002518      4.496445 
1 1 1 18 14 6  o 131.4822 1.548674  173.1699       4.071996  176.4816       5.806916  169.9660       5.711609  132.7189 2.187674  130.2454 2.192634  2.473557       3.097348 
1 1 1 18 14 7  o 130.4207 1.731573  170.7781       4.435755  169.5564       6.949508  171.6180       5.762207  129.9908 2.673078  130.8507 2.201825  -0.8599243     3.463146 
1 1 1 18 14 8  o 89.56907 1.861079  80.36155       3.333902  80.36155       3.333902  ?              ?         89.56907 1.861079  ?        ?         ?              ?        
1 1 1 18 14 9  f 75.15288 1.184054  57.04185       1.701977  54.94123       2.832820  58.22843       2.129083  74.04218 1.912977  76.26358 1.395871  -2.221405      2.368109 
1 1 1 18 14 10 o 44.06538 1.225824  19.13438       0.9446315 20.11773       1.884194  18.80424       1.091747  44.78904 2.103410  43.34173 1.259464  1.447311       2.451649 
1 1 1 18 14 11 o 29.64966 1.413905  8.425340       0.7620284 9.776227       1.458961  7.918554       0.8936062 31.19103 2.338751  28.10830 1.589577  3.082735       2.827811 
1 1 1 18 14 12 o 57.44873 1.142874  32.98742       1.285160  33.69176       2.048818  32.53051       1.650173  57.93456 1.768218  56.96290 1.448463  0.9716644      2.285747 
1 1 1 18 14 13 o 39.51263 2.082080  15.41072       1.438931  14.95543       1.659748  16.78845       2.887203  38.51170 2.154862  40.51355 3.563256  -2.001846      4.164159 
1 1 1 18 14 14 o 56.77626 1.719420  33.33537       1.617130  31.46549       3.387734  33.88718       1.840337  55.50633 3.051665  58.04619 1.585235  -2.539864      3.438841 
1 1 1 18 14 15 o 19.44468 2.684386  4.134167       1.001543  3.540142       1.550972  4.559046       1.311697  17.89150 4.366696  20.99786 3.123408  -3.106352      5.368772 
1 1 1 18 14 16 o 25.94846 2.428968  7.111716       1.244784  7.386933       1.658034  6.756224       1.884392  26.63793 3.112168  25.25898 3.730143  1.378946       4.857937 
1 1 1 18 14 17 o 26.40046 2.795061  7.840217       1.412950  6.424232       2.024862  9.184039       1.972590  23.57972 4.456120  29.22120 3.375272  -5.641481      5.590122 
1 1 1 18 14 18 o 13.45314 6.036487  0.000000       0.000000  ?              ?         1.013872       3.376934  ?        ?         13.45314 6.036487  ?              ?        
1 1 1 18 15 0  o 13.76170 4.131879  2.242396       0.8878166 2.085378       0.9551843 3.239221       2.406699  12.74847 4.225990  14.77493 7.101458  0.000000       0.000000 
1 1 1 18 15 1  o 71.18538 0.8881449 50.66683       1.232431  50.56752       1.574875  50.82372       1.979560  71.09887 1.107525  71.27188 1.388738  -0.1730118     1.776290 
1 1 1 18 15 2  o 169.5425 1.822506  287.4041       5.324294  286.8142       6.129943  289.2163       10.74391  169.2735 1.810662  169.8115 3.163481  -0.5379944     3.645012 
1 1 1 18 15 3  o 129.8806 1.539009  170.3471       3.835041  174.0917       4.817465  163.8680       6.336771  131.8743 1.826537  127.8869 2.477489  3.987358       3.078017 
1 1 1 18 15 4  o 187.0670 2.130520  351.1173       7.537364  351.2946       9.261917  350.7696       12.96990  187.2318 2.473382  186.9022 3.469703  0.3296509      4.261040 
1 1 1 18 15 5  o 164.1114 2.005975  270.9998       6.500913  275.5934       8.581393  264.8129       9.959018  165.7919 2.588001  162.4309 3.065616  3.361008       4.011951 
1 1 1 18 15 6  o 155.0404 1.945064  239.0199       5.867028  250.1434       9.565400  232.3113       7.428462  157.8541 3.029823  152.2267 2.439933  5.627365       3.890129 
1 1 1 18 15 7  o 41.03058 1.535150  16.58713       1.248911  19.61825       1.913986  14.33957       1.648134  44.23949 2.163209  37.82166 2.178823  6.417835       3.070300 
1 1 1 18 15 8  o 55.24221 1.958655  30.33351       1.835757  31.21520       3.808778  30.06671       2.095178  55.70293 3.418831  54.78149 1.912305  0.9214439      3.917310 
1 1 1 18 15 9  o 13.47119 2.979190  1.791566       1.010198  2.823052       1.263567  -0.3559976E-01 1.681727  16.40186 3.903080  10.54052 4.502028  5.861339       5.958379 
1 1 1 18 15 10 o 20.77629 1.901437  4.391525       0.6639840 4.243186       1.373857  4.436734       0.7584442 20.51424 3.348543  21.03833 1.802529  -0.5240898     3.802875 
1 1 1 18 15 11 o 87.53114 1.137359  76.34808       1.970513  80.19948       3.042687  73.56583       2.586107  89.40456 1.701640  85.65771 1.509559  3.746857       2.274719 
1 1 1 18 15 12 o 31.81248 1.440870  10.20629       0.8348948 10.12119       1.536530  10.24194       0.9945176 31.67829 2.425209  31.94666 1.556528  -0.2683678     2.881739 
1 1 1 18 15 13 o 22.93382 1.881481  5.292813       0.8079907 5.439591       1.426109  5.223423       0.9805551 23.11359 3.085000  22.75405 2.154683  0.3595467      3.762962 
1 1 1 18 15 14 o 51.77007 1.312907  27.11001       1.316675  26.63638       2.137135  27.39977       1.671601  51.35142 2.080892  52.18871 1.601497  -0.8372841     2.625815 
1 1 1 18 15 15 o 74.91900 1.327417  57.05435       1.960866  55.65356       3.017112  58.07869       2.580063  74.03415 2.037649  75.80385 1.701802  -1.769699      2.654834 
1 1 1 18 15 16 o 43.25665 1.598699  19.05755       1.379887  17.40779       1.891555  20.93419       2.017431  41.24977 2.292807  45.26353 2.228539  -4.013767      3.197397 
1 1 1 18 15 17 o 8.599175 4.058972  0.000000       0.000000  ?              ?         -1.552204      1.850601  ?        ?         8.599175 4.058972  ?              ?        
1 1 1 18 15 18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 18 16 0  o 63.60782 1.504129  42.48685       1.639600  44.47380       1.911412  36.95280       3.189940  66.63170 1.435795  60.58395 2.643504  0.000000       0.000000 
1 1 1 18 16 1  o 120.8772 1.276578  145.5364       3.048492  141.8043       3.987015  150.7890       4.730019  119.0294 1.674803  122.7249 1.927082  -3.695511      2.553156 
1 1 1 18 16 2  o 53.65671 0.9805362 28.75740       0.9470838 28.69196       1.117201  28.92453       1.785503  53.55557 1.043030  53.75785 1.660691  -0.2022781     1.961072 
1 1 1 18 16 3  o 47.22544 1.078372  22.47166       0.9879669 22.96753       1.260502  21.68184       1.590857  47.91031 1.315481  46.54057 1.709108  1.369740       2.156743 
1 1 1 18 16 4  o 63.38339 1.102829  40.50729       1.360717  41.56074       1.747671  38.88564       2.168356  64.44478 1.355944  62.32200 1.739639  2.122780       2.205659 
1 1 1 18 16 5  o 77.87763 1.680865  60.71868       2.618036  60.71868       2.618036  ?              ?         77.87763 1.680865  ?        ?         ?              ?        
1 1 1 18 16 6  o 73.14135 1.348080  53.50393       1.950222  53.02071       2.568371  54.16191       2.997046  72.76105 1.764935  73.52165 2.038207  -0.7606049     2.696161 
1 1 1 18 16 7  o 53.27741 1.391707  28.47796       1.480851  27.09887       2.112145  29.81126       2.076783  52.00378 2.030761  54.55104 1.903523  -2.547253      2.783413 
1 1 1 18 16 8  o 62.63494 1.317362  39.31930       1.649881  39.69087       2.315479  38.93608       2.351506  62.93721 1.839515  62.33267 1.886255  0.6045380      2.634725 
1 1 1 18 16 9  o 75.25923 1.814502  58.78323       2.538396  62.56475       3.124985  51.44865       4.352136  79.00009 1.977836  71.51838 3.042669  7.481712       3.629004 
1 1 1 18 16 10 o 50.56195 1.054499  25.45402       1.025346  26.17529       1.713872  25.05195       1.279603  51.10458 1.676829  50.01933 1.279109  1.085251       2.108998 
1 1 1 18 16 11 o 11.74942 2.679143  0.9968992      0.6360894 2.267935       1.351653  0.6353349      0.7209070 14.74886 4.312257  8.749975 3.180515  5.998885       5.358287 
1 1 1 18 16 12 o 60.38560 1.119911  36.39453       1.306365  37.54936       2.161666  35.73012       1.639653  61.10075 1.768936  59.67046 1.373924  1.430283       2.239822 
1 1 1 18 16 13 o 47.89500 1.796566  22.81192       1.268573  23.84899       3.174507  22.61484       1.383871  48.33266 3.284020  47.45735 1.458016  0.8753052      3.593132 
1 1 1 18 16 14 o 39.56088 1.364943  15.77691       1.052347  15.93497       1.693272  15.67743       1.343266  39.67894 2.133717  39.44283 1.702802  0.2361145      2.729887 
1 1 1 18 16 15 o 23.69859 2.248791  5.836125       1.044800  5.882346       1.649174  5.805136       1.350362  23.68534 3.481422  23.71183 2.847444  -0.2648926E-01 4.497581 
1 1 1 18 16 16 o 28.17322 2.227218  8.344086       1.250753  8.691584       1.726077  7.959893       1.814930  28.85666 2.990777  27.48978 3.301099  1.366873       4.454436 
1 1 1 18 16 17 o 19.79264 7.854504  0.000000       0.000000  ?              ?         6.365234       4.627130  ?        ?         19.79264 7.854504  ?              ?        
1 1 1 18 16 18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 18 17 0  o 188.8612 3.040750  358.3718       10.85778  358.4693       13.35625  358.1817       18.64467  189.0393 3.535426  188.6832 4.948274  0.000000       0.000000 
1 1 1 18 17 1  f 151.5557 1.462656  230.6319       4.325897  232.8620       5.555245  227.1965       6.895064  152.5133 1.821233  150.5981 2.289227  1.915268       2.925312 
1 1 1 18 17 2  o 72.45546 1.003953  52.14037       1.318618  51.60977       1.559716  53.46982       2.468868  71.82490 1.085777  73.08601 1.689015  -1.261116      2.007905 
1 1 1 18 17 3  o 86.16376 1.176565  74.75342       1.953833  75.98175       2.465249  72.67859       3.204021  87.13388 1.414633  85.19364 1.880435  1.940239       2.353130 
1 1 1 18 17 4  o 50.85209 1.721749  25.75884       1.209061  25.69715       1.301867  26.14584       3.260677  50.67558 1.284512  51.02860 3.194951  -0.3530197     3.443498 
1 1 1 18 17 5  o 22.81866 1.839995  5.037316       0.8247030 4.132378       1.057798  6.439955       1.316941  20.29791 2.605682  25.33940 2.598604  -5.041485      3.679989 
1 1 1 18 17 6  o 46.41544 1.983497  21.24921       1.657545  22.50804       3.161682  20.77208       1.946486  47.30767 3.341617  45.52319 2.137906  1.784481       3.966994 
1 1 1 18 17 7  o 56.37683 1.361238  31.79567       1.518883  32.16523       2.327814  31.52168       2.004346  56.65441 2.054398  56.09925 1.786429  0.5551567      2.722477 
1 1 1 18 17 8  o 19.57215 2.809992  4.000770       1.059910  3.966743       1.447587  4.040094       1.556175  19.50256 3.848276  19.64175 4.095729  -0.1391869     5.619984 
1 1 1 18 17 9  o 55.89923 1.376959  31.35322       1.537941  32.61077       2.161387  30.06353       2.188827  57.03931 1.894647  54.75915 1.998595  2.280159       2.753918 
1 1 1 18 17 10 o 54.96381 1.651044  30.77461       1.788028  25.52308       2.585069  35.59149       2.475777  50.37888 2.565628  59.54875 2.078782  -9.169876      3.302088 
1 1 1 18 17 11 o 18.22827 2.358378  3.228868       0.6453751 3.762918       1.570655  3.120386       0.7078946 18.83388 4.267762  17.62265 2.008479  1.211227       4.716755 
1 1 1 18 17 12 o 38.94709 1.243565  15.33921       0.9099474 15.00906       1.577579  15.50382       1.113923  38.59238 2.043900  39.30180 1.417140  -0.7094193     2.487129 
1 1 1 18 17 13 o 22.37472 1.847188  5.093412       0.7590795 5.043553       1.374874  5.115274       0.9104156 22.23097 3.092250  22.51847 2.021487  -0.2875004     3.694377 
1 1 1 18 17 14 o 24.13571 3.156270  8.143472       1.310426  10.43738       1.562386  2.701428       2.406475  31.99613 2.441524  16.27529 5.821265  15.72084       6.312540 
1 1 1 18 17 15 o 62.29680 1.315063  39.46297       1.631913  38.29354       2.396516  40.47407       2.228392  61.38871 1.951919  63.20488 1.762832  -1.816166      2.630126 
1 1 1 18 17 16 o 17.85140 3.405936  3.723695       1.249245  4.171569       1.787654  3.296221       1.746465  18.91735 4.732131  16.78545 4.899849  2.131891       6.811872 
1 1 1 18 17 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 18 18 0  o 77.61357 1.508128  60.85110       2.034096  61.29702       2.360101  59.56314       4.010973  78.23190 1.509655  76.99523 2.611271  0.000000       0.000000 
1 1 1 18 18 1  o 103.9875 1.628819  107.6402       2.800140  107.0903       3.164091  109.6266       6.013538  103.4380 1.529462  104.5370 2.876274  -1.098938      3.257638 
1 1 1 18 18 2  o 96.39304 1.372213  92.44909       2.631257  87.58973       3.509934  98.68390       3.975769  93.52461 1.876476  99.26147 2.002675  -5.736855      2.744425 
1 1 1 18 18 3  o 88.66120 1.190418  78.75967       2.041697  78.94292       2.580180  78.45274       3.339229  88.81216 1.452605  88.51025 1.886352  0.3019104      2.380837 
1 1 1 18 18 4  o 70.43204 1.161733  49.19808       1.578798  47.94868       1.974944  51.41022       2.627913  69.21479 1.426678  71.64928 1.833873  -2.434486      2.323467 
1 1 1 18 18 5  o 105.2615 1.474003  111.2469       3.085217  113.0463       4.164876  109.0589       4.592750  106.2198 1.960498  104.3032 2.201633  1.916618       2.948007 
1 1 1 18 18 6  o 73.76746 1.508520  54.01831       2.123291  52.84821       2.620662  56.25405       3.622514  72.63909 1.803892  74.89584 2.418368  -2.256744      3.017040 
1 1 1 18 18 7  o 45.26476 1.434469  20.64139       1.291464  18.43131       1.845979  22.76015       1.807442  42.87276 2.152858  47.65675 1.896313  -4.783985      2.868937 
1 1 1 18 18 8  o 76.84872 1.347687  58.89119       2.065004  62.99595       3.071124  55.50395       2.789816  79.27765 1.936942  74.41980 1.874377  4.857849       2.695373 
1 1 1 18 18 9  o 56.25529 1.385045  31.80485       1.553113  32.63194       2.128095  30.86229       2.271808  57.04720 1.865206  55.46339 2.048025  1.583809       2.770090 
1 1 1 18 18 10 o 62.16669 1.434815  38.67415       1.779638  36.63038       2.416112  41.09800       2.631199  60.38275 2.000664  63.95063 2.057211  -3.567886      2.869630 
1 1 1 18 18 11 o 66.17096 1.187187  42.97275       1.456487  46.56103       2.653795  41.42599       1.742349  68.05939 1.949618  64.28253 1.355227  3.776863       2.374374 
1 1 1 18 18 12 f 72.11302 1.404936  53.68223       1.843786  49.16258       3.325686  55.68790       2.215436  69.75289 2.383905  74.47314 1.487406  -4.720253      2.809872 
1 1 1 18 18 13 o 49.07080 1.208092  24.27470       1.173739  23.98931       1.785327  24.49195       1.557696  48.79256 1.829507  49.34904 1.578244  -0.5564804     2.416185 
1 1 1 18 18 14 o 55.26622 1.211826  30.96789       1.317810  30.19616       2.041975  31.51873       1.725157  54.62114 1.869217  55.91130 1.542763  -1.290157      2.423652 
1 1 1 18 18 15 o 17.57734 2.986266  3.493179       1.028407  3.104008       1.614036  3.759156       1.334333  16.59103 4.668416  18.56366 3.725190  -1.972633      5.972533 
1 1 1 18 18 16 o 18.07722 7.266016  0.000000       0.000000  ?              ?         3.957396       4.018524  ?        ?         18.07722 7.266016  ?              ?        
1 1 1 18 18 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 18 19 0  o 136.0920 2.144587  185.5186       5.833980  185.5186       5.833980  185.5186       5.833980  136.0920 2.144587  136.0920 2.144587  0.000000       0.000000 
1 1 1 18 19 1  o 99.21132 1.112342  98.60932       2.205267  101.5919       3.088834  95.50841       3.149488  100.7453 1.532992  97.67739 1.612189  3.067863       2.224684 
1 1 1 18 19 2  o 79.79657 1.403933  63.39655       2.032028  62.87999       2.405870  64.68218       3.795504  79.25956 1.517716  80.33357 2.362340  -1.074013      2.807866 
1 1 1 18 19 3  o 59.62096 1.092842  34.73674       1.251720  32.71900       1.546522  38.56909       2.131354  57.17775 1.352381  62.06418 1.717057  -4.886425      2.185685 
1 1 1 18 19 4  o 94.86682 1.377565  90.26950       2.600840  91.23162       3.518486  89.11052       3.861715  95.43414 1.843410  94.29951 2.047580  1.134636       2.755131 
1 1 1 18 19 5  o 136.9860 1.739667  188.5220       4.715854  190.3743       6.249300  186.0721       7.187042  137.7998 2.267529  136.1722 2.638954  1.627579       3.479334 
1 1 1 18 19 6  o 51.12724 1.170932  26.08349       1.145761  25.85608       1.423518  26.50183       1.930716  50.82249 1.400480  51.43199 1.876961  -0.6094971     2.341864 
1 1 1 18 19 7  o 41.20741 1.433821  16.98711       1.180457  17.81648       1.717119  16.24389       1.625483  42.15878 2.036491  40.25603 2.018931  1.902744       2.867643 
1 1 1 18 19 8  o 47.19568 1.423118  22.27059       1.341334  21.17448       1.837633  23.52056       1.962369  45.95695 1.999298  48.43440 2.025801  -2.477444      2.846237 
1 1 1 18 19 9  o 73.98461 1.384240  54.80347       2.045580  56.79831       2.986976  53.04159       2.807165  75.24705 1.984780  72.72218 1.930061  2.524872       2.768481 
1 1 1 18 19 10 f 8.935089 2.842523  -0.6941451     1.061480  -0.2613829     1.353749  -1.384911      1.710327  9.038240 3.951565  8.831937 4.087161  0.2063036      5.685046 
1 1 1 18 19 11 o 47.65502 1.567644  23.05396       1.471107  23.78680       1.937108  22.05537       2.261210  48.59590 1.993077  46.71414 2.420263  1.881760       3.135288 
1 1 1 18 19 12 o 56.61668 1.108153  32.14893       1.213491  32.43263       1.991152  31.98130       1.530581  56.78140 1.753349  56.45195 1.355649  0.3294487      2.216307 
1 1 1 18 19 13 o 35.15162 1.335818  12.10044       0.8711209 13.43032       1.592927  11.53303       1.040494  36.43883 2.185756  33.86442 1.536264  2.574409       2.671635 
1 1 1 18 19 14 o 20.67133 2.073074  4.414542       0.8053777 4.391549       1.397116  4.425986       0.9856207 20.51976 3.404319  20.82290 2.366675  -0.3031445     4.146147 
1 1 1 18 19 15 o 46.16864 1.478489  21.79056       1.321952  21.40981       2.145178  22.02368       1.678550  45.73221 2.345369  46.60507 1.800824  -0.8728638     2.956979 
1 1 1 18 19 16 o 14.47646 6.472736  0.000000       0.000000  ?              ?         0.8137450      3.852435  ?        ?         14.47646 6.472736  ?              ?        
1 1 1 18 19 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 18 20 0  o 64.03561 1.586497  42.55016       1.692420  43.73561       1.938190  38.74488       3.472561  66.06870 1.468413  62.00251 2.812767  0.000000       0.000000 
1 1 1 18 20 1  o 103.8423 1.680791  106.2333       2.968056  111.6607       6.170887  104.5999       3.385358  105.4720 2.925368  102.2127 1.656037  3.259323       3.361582 
1 1 1 18 20 2  o 129.0178 1.762595  166.2949       4.531406  174.1229       6.760019  159.9074       6.106455  131.7534 2.565406  126.2823 2.417780  5.471100       3.525191 
1 1 1 18 20 3  o 82.18454 1.462130  66.98709       2.183171  66.03190       2.584052  69.36932       4.080829  81.20784 1.591012  83.16123 2.453565  -1.953392      2.924260 
1 1 1 18 20 4  o 116.0430 1.519216  135.2203       3.497353  137.0124       4.675758  132.9443       5.269271  116.9353 1.999292  115.1507 2.287990  1.784676       3.038432 
1 1 1 18 20 5  o 194.9914 2.228441  382.1758       8.223683  382.3292       10.11361  381.8766       14.12805  195.2053 2.590507  194.7775 3.626716  0.4278412      4.456881 
1 1 1 18 20 6  o 62.76865 1.896452  40.89680       1.705434  41.50148       1.858602  37.67515       4.290089  64.38158 1.443427  61.15572 3.507512  3.225853       3.792905 
1 1 1 18 20 7  o 61.66846 1.208204  37.75243       1.407250  37.06475       1.719008  39.14973       2.450348  60.84266 1.412667  62.49426 1.960459  -1.651600      2.416408 
1 1 1 18 20 8  o 75.06102 1.837245  55.37408       2.391042  59.17489       4.847783  54.15222       2.748631  76.63220 3.163020  73.48985 1.870076  3.142357       3.674490 
1 1 1 18 20 9  o 42.45917 1.574231  18.15666       1.332762  18.64607       1.830288  17.60427       1.944514  43.07924 2.124327  41.83910 2.323801  1.240139       3.148462 
1 1 1 18 20 10 o 20.50253 2.960341  4.007017       1.171391  2.775691       1.455547  6.270467       1.973446  16.20022 4.385250  24.80484 3.977946  -8.604614      5.920681 
1 1 1 18 20 11 o 46.81512 1.577776  21.54673       1.447344  19.47189       1.837992  24.93332       2.348186  43.95097 2.090957  49.67927 2.363346  -5.728306      3.155552 
1 1 1 18 20 12 o 18.52088 4.138290  2.870872       1.279162  2.520650       1.373162  5.169341       3.517785  15.35140 4.301601  21.69037 7.070928  -6.338965      8.276581 
1 1 1 18 20 13 o 25.06090 1.647753  6.452059       0.7470912 6.214666       1.377876  6.550910       0.8891337 24.64282 2.795695  25.47899 1.744837  -0.8361702     3.295507 
1 1 1 18 20 14 o 58.45202 1.335950  34.57760       1.461593  34.90825       2.570281  34.41959       1.776842  58.51068 2.196420  58.39336 1.521442  0.1173248      2.671899 
1 1 1 18 20 15 o 17.54039 4.948558  2.793506       2.324319  4.676967       4.639708  2.162455       2.685618  19.84445 7.868289  15.23633 6.003578  4.608123       9.897117 
1 1 1 18 20 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 18 20 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 18 21 0  o 115.6806 2.052427  130.6526       4.343131  125.4630       5.142773  143.5577       8.109853  111.8645 2.300830  119.4967 3.399412  0.000000       0.000000 
1 1 1 18 21 1  o 78.01245 0.9073498 60.13294       1.369105  57.98572       1.714827  63.90797       2.273740  76.12371 1.126343  79.90118 1.422845  -3.777473      1.814700 
1 1 1 18 21 2  o 77.98106 1.425488  58.97511       1.975923  56.79686       2.294513  65.22601       3.886943  75.31907 1.523196  80.64306 2.409967  -5.323990      2.850977 
1 1 1 18 21 3  o 82.40816 1.388044  68.18658       2.277451  66.36397       3.359037  69.73727       3.098338  81.37849 2.063836  83.43781 1.856675  -2.059319      2.776088 
1 1 1 18 21 4  o 53.58926 1.337536  28.74367       1.433552  28.74367       1.433552  ?              ?         53.58926 1.337536  ?        ?         ?              ?        
1 1 1 18 21 5  o 47.28921 1.225718  22.62467       1.124303  23.36868       1.438593  21.45709       1.802148  48.30912 1.488946  46.26930 1.947455  2.039814       2.451437 
1 1 1 18 21 6  o 51.47277 1.188152  25.93625       1.184668  24.27410       1.479490  28.90618       1.977646  49.23551 1.502462  53.71003 1.841040  -4.474522      2.376304 
1 1 1 18 21 7  o 73.41028 1.755493  54.57698       1.983763  54.84731       2.195010  53.37186       4.634534  74.00568 1.483001  72.81487 3.182409  1.190804       3.510986 
1 1 1 18 21 8  o 97.14601 1.419891  94.63940       2.757103  95.68707       3.977134  93.67008       3.825547  97.65902 2.036235  96.63300 1.979421  1.026024       2.839781 
1 1 1 18 21 9  o 12.29467 3.341875  1.028560       1.126935  0.8474750      1.422994  1.333191       1.845650  11.30751 4.390230  13.28184 5.039682  -1.974332      6.683751 
1 1 1 18 21 10 o 19.25714 4.208090  4.270073       1.684354  1.019721       4.111303  4.925665       1.846423  17.02838 7.145248  21.48590 4.447192  -4.457523      8.416180 
1 1 1 18 21 11 o 33.66636 1.872350  11.37306       1.237580  10.93016       1.590867  12.05190       1.969560  32.88042 2.419171  34.45229 2.858389  -1.571861      3.744699 
1 1 1 18 21 12 o 67.61983 1.525205  46.00263       2.032022  45.03294       2.642561  47.40556       3.178522  66.80856 1.977712  68.43109 2.322426  -1.622536      3.050411 
1 1 1 18 21 13 o 7.619458 2.409281  -0.2341334     0.6514914 -0.3577730     1.337076  -0.1956411     0.7460435 8.672840 3.848738  6.566075 2.899268  2.106765       4.818562 
1 1 1 18 21 14 o 39.56609 1.439485  15.62488       1.044497  16.71036       1.932064  15.17663       1.241568  40.38711 2.391931  38.74506 1.602228  1.642048       2.878970 
1 1 1 18 21 15 o 17.69801 4.679368  2.203098       2.695158  -2.786406      3.749692  7.535868       3.876531  12.02254 5.721463  23.37349 7.406133  -11.35095      9.358736 
1 1 1 18 21 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 18 21 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 18 22 0  o 146.4008 2.753260  215.6190       8.046148  216.9567       11.25185  214.2189       11.51051  146.8791 3.836104  145.9226 3.950452  0.000000       0.000000 
1 1 1 18 22 1  o 52.76659 1.011389  27.40122       1.000153  26.56855       1.209142  29.20518       1.779736  51.52731 1.173302  54.00589 1.647724  -2.478580      2.022778 
1 1 1 18 22 2  o 50.26078 1.889066  25.30534       1.898919  25.30534       1.898919  ?              ?         50.26078 1.889066  ?        ?         ?              ?        
1 1 1 18 22 3  o 103.1744 1.764919  105.6117       3.205853  104.3266       3.723350  109.2950       6.303499  102.0521 1.824240  104.2968 3.021904  -2.244728      3.529839 
1 1 1 18 22 4  o 124.6931 1.522303  155.8103       3.635993  155.5503       4.530279  156.2809       6.095343  124.5965 1.817980  124.7896 2.442248  -0.1931076     3.044606 
1 1 1 18 22 5  o 151.7151 2.234535  239.1606       5.827242  247.0716       6.765778  216.4319       11.46807  156.9713 2.155100  146.4589 3.915116  10.51242       4.469070 
1 1 1 18 22 6  o 22.50390 2.066551  5.122496       0.8895805 5.199805       1.111480  4.984715       1.483812  22.75993 2.441746  22.24787 3.334728  0.5120602      4.133102 
1 1 1 18 22 7  o 23.84507 2.114173  5.978844       0.9495544 6.645127       1.202202  4.873774       1.548257  25.72214 2.336901  21.96801 3.523890  3.754128       4.228346 
1 1 1 18 22 8  o 73.43320 1.232445  53.59457       1.728120  52.43378       2.134880  55.80073       2.943174  72.32512 1.475891  74.54127 1.974191  -2.216148      2.464891 
1 1 1 18 22 9  o 36.42515 1.981024  13.25563       1.398403  12.85780       1.759244  13.93840       2.304723  35.72886 2.461937  37.12143 3.104303  -1.392570      3.962049 
1 1 1 18 22 10 o 50.02558 1.482647  25.10810       1.474612  24.13389       1.965439  26.36272       2.230442  48.93826 2.008080  51.11291 2.181877  -2.174656      2.965295 
1 1 1 18 22 11 o 46.61351 2.287101  22.93394       1.748495  23.56096       1.989094  20.80220       3.667565  48.34090 2.057361  44.88611 4.085412  3.454788       4.574202 
1 1 1 18 22 12 o 19.77638 3.553569  3.993889       1.258517  3.682293       1.445741  4.968655       2.557081  18.48771 4.022182  21.06505 5.859476  -2.577335      7.107137 
1 1 1 18 22 13 o 17.13455 2.559633  3.472848       0.7142413 2.488170       1.552463  3.737229       0.8044320 15.09158 4.669912  19.17751 2.097332  -4.085933      5.119266 
1 1 1 18 22 14 o 38.40086 4.153155  18.51246       2.294610  14.30992       5.083771  19.58768       2.571446  33.34380 7.761559  43.45792 2.958547  -10.11412      8.306311 
1 1 1 18 22 15 o 12.89408 5.985136  -1.132021      3.703577  -1.132021      3.703577  ?              ?         12.89408 5.985136  ?        ?         ?              ?        
1 1 1 18 22 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 18 23 0  o 7.605376 2.889240  -0.1040031     0.6574383 -0.8826438     0.7735946 1.920668       1.247447  3.719157 2.644742  11.49159 5.137720  0.000000       0.000000 
1 1 1 18 23 1  o 125.6748 1.254710  157.9406       3.070217  157.0360       3.912027  159.3912       4.954119  125.2312 1.561921  126.1184 1.964074  -0.8871841     2.509420 
1 1 1 18 23 2  o 94.92290 1.216478  90.94088       2.272452  94.46113       2.993213  86.15106       3.491482  97.12393 1.540924  92.72186 1.882772  4.402077       2.432957 
1 1 1 18 23 3  o 89.55064 1.207490  80.04611       2.093995  79.20251       2.642204  81.47077       3.433634  88.93739 1.485429  90.16389 1.904107  -1.226494      2.414979 
1 1 1 18 23 4  o 65.56606 1.130781  43.07114       1.467984  43.17643       1.944752  42.93168       2.238105  65.66628 1.480784  65.46584 1.709369  0.2004471      2.261562 
1 1 1 18 23 5  o 67.65132 1.155081  46.14507       1.528294  47.35880       1.979632  44.35452       2.404447  68.77246 1.439262  66.53017 1.807035  2.242287       2.310163 
1 1 1 18 23 6  o 81.75540 1.469222  67.50631       2.122550  68.02505       2.482534  66.09657       4.092544  82.40646 1.506274  81.10434 2.523012  1.302116       2.938443 
1 1 1 18 23 7  o 92.87946 1.775612  82.91409       3.043233  96.64812       5.676998  77.37596       3.604968  97.95504 2.897757  87.80389 2.052852  10.15115       3.551225 
1 1 1 18 23 8  o 79.03373 1.274823  62.16807       1.942281  60.72688       2.427975  64.72945       3.236840  77.81188 1.560157  80.25558 2.016583  -2.443695      2.549646 
1 1 1 18 23 9  o 46.49981 1.511471  21.52535       1.397455  19.23182       1.862109  24.48262       2.114455  43.69805 2.130655  49.30157 2.144410  -5.603519      3.022943 
1 1 1 18 23 10 o 47.98065 3.205604  23.76382       3.056101  24.96277       4.635036  22.84172       4.064840  48.96733 4.732784  46.99397 4.324852  1.973354       6.411209 
1 1 1 18 23 11 o 25.98869 2.400834  6.914897       1.215132  6.864384       1.549871  6.995481       1.957574  25.94016 2.987398  26.03722 3.759183  -0.9706116E-01 4.801667 
1 1 1 18 23 12 o 51.56480 1.782374  26.91229       1.748120  26.42438       2.153400  27.85524       2.993652  51.04000 2.109522  52.08960 2.873560  -1.049595      3.564749 
1 1 1 18 23 13 o 18.38680 3.351159  3.996887       1.233672  4.531032       1.523067  2.977898       2.103657  20.38374 3.875822  16.38986 5.468005  3.993881       6.702319 
1 1 1 18 23 14 o 14.05976 4.122690  0.9724715      2.083101  -3.550443      3.932478  2.736625       2.455983  12.12564 5.795670  15.99389 5.864853  -3.868255      8.245380 
1 1 1 18 23 15 o 11.91107 5.474523  -0.5842111     3.004031  -0.5842111     3.004031  ?              ?         11.91107 5.474523  ?        ?         ?              ?        
1 1 1 18 23 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 18 24 0  o 158.3953 2.095604  251.5789       6.624971  247.5995       9.110537  256.0446       9.651056  157.0776 2.902223  159.7130 3.023794  0.000000       0.000000 
1 1 1 18 24 1  o 109.0529 1.132319  119.5358       2.427140  121.5249       3.167558  116.7071       3.777395  110.1716 1.437557  107.9342 1.749861  2.237427       2.264637 
1 1 1 18 24 2  o 78.62013 1.117643  62.17155       1.749326  65.91619       2.411389  58.01163       2.541585  81.13665 1.486005  76.10362 1.669819  5.033028       2.235286 
1 1 1 18 24 3  f 112.5639 1.397017  126.7421       3.038683  125.9801       3.826327  128.0434       5.000136  112.1409 1.706036  112.9869 2.212707  -0.8460083     2.794035 
1 1 1 18 24 4  o 48.60657 1.117327  23.84694       1.062477  24.60570       1.379209  22.73940       1.666321  49.57362 1.391072  47.63951 1.748886  1.934109       2.234655 
1 1 1 18 24 5  o 29.02251 1.555531  8.258989       0.8886073 7.428513       1.140073  9.544437       1.418392  27.21119 2.094861  30.83383 2.300058  -3.622643      3.111063 
1 1 1 18 24 6  o 144.4544 1.804869  209.4766       5.125064  208.2325       6.651563  211.2944       8.040151  143.9952 2.309647  144.9136 2.774119  -0.9183502     3.609738 
1 1 1 18 24 7  o 77.40939 1.204060  60.40650       1.812527  61.33117       2.317470  58.94981       2.908725  78.20906 1.481587  76.60973 1.898404  1.599335       2.408119 
1 1 1 18 24 8  o 69.21059 1.442914  48.07384       1.993376  49.30672       2.926614  47.00689       2.722553  70.02834 2.089592  68.39283 1.990379  1.635513       2.885828 
1 1 1 18 24 9  o 71.18475 1.957778  49.26227       2.312354  47.64614       2.601681  55.34024       5.045391  68.79351 1.890935  73.57600 3.428693  -4.782494      3.915555 
1 1 1 18 24 10 o 61.91788 1.453169  38.68203       1.798003  39.68307       2.513687  37.63331       2.572867  62.75138 2.002894  61.08439 2.105994  1.666985       2.906337 
1 1 1 18 24 11 o 48.35955 1.564169  23.69847       1.502019  24.04913       2.016320  23.26126       2.251424  48.79715 2.066022  47.92195 2.349054  0.8751984      3.128338 
1 1 1 18 24 12 o 43.53928 1.680963  19.31269       1.433440  19.24201       1.848409  19.41933       2.270442  43.52456 2.123410  43.55399 2.606468  -0.2943420E-01 3.361926 
1 1 1 18 24 13 o 18.29877 5.046644  2.865229       1.940876  5.269839       5.519866  2.525996       2.073267  21.20394 8.518718  15.39359 5.413494  5.810351       10.09329 
1 1 1 18 24 14 o 14.83331 4.563551  0.7570255      2.615368  -1.257311      3.696837  2.775404       3.700544  12.95557 6.000611  16.71105 6.877256  -3.755478      9.127102 
1 1 1 18 24 15 o 11.52679 5.281722  -0.4962017     2.772565  -0.4962017     2.772565  ?              ?         11.52679 5.281722  ?        ?         ?              ?        
1 1 1 18 24 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 18 25 0  o 59.63631 1.555054  35.27411       1.828858  32.69341       2.383273  38.97034       2.852234  57.02414 2.095882  62.24848 2.297835  0.000000       0.000000 
1 1 1 18 25 1  o 108.1618 1.119538  116.7288       2.357542  115.2617       2.998680  119.1031       3.814911  107.2941 1.397411  109.0294 1.749487  -1.735329      2.239076 
1 1 1 18 25 2  o 109.8747 1.353146  121.1958       2.887609  121.8108       3.674382  120.2025       4.669607  110.2707 1.666074  109.4788 2.132654  0.7919388      2.706291 
1 1 1 18 25 3  o 109.1534 1.359986  119.8729       2.898190  121.5240       3.729028  117.3543       4.605734  110.1355 1.692927  108.1712 2.128909  1.964302       2.719973 
1 1 1 18 25 4  o 110.2827 1.399205  122.2221       3.010847  123.0681       3.862995  120.9127       4.805686  110.8069 1.743120  109.7586 2.189208  1.048309       2.798410 
1 1 1 18 25 5  o 15.68991 2.912201  2.131071       0.8578276 1.520174       0.9972942 3.868571       1.681907  12.23804 3.734051  19.14178 4.469958  -6.903730      5.824403 
1 1 1 18 25 6  o 22.49840 2.079565  5.146674       0.8947332 5.231566       1.118295  4.995664       1.491510  22.79228 2.453232  22.20452 3.358574  0.5877628      4.159131 
1 1 1 18 25 7  o 124.1124 1.805692  155.3247       4.478099  152.4832       6.435562  157.9920       6.235168  122.9876 2.616345  125.2372 2.489345  -2.249504      3.611384 
1 1 1 18 25 8  o 17.67848 2.718145  3.725621       0.9288774 4.720838       1.146149  1.821004       1.585572  21.59142 2.654177  13.76554 4.744322  7.825881       5.436290 
1 1 1 18 25 9  o 23.74212 2.586019  6.608981       0.9740640 7.352217       1.134969  4.530965       1.897777  27.00395 2.101487  20.48029 4.725858  6.523653       5.172038 
1 1 1 18 25 10 o 28.54522 2.098164  8.501387       1.155663  9.188717       1.491555  7.469011       1.827998  30.10624 2.477153  26.98420 3.387164  3.122042       4.196328 
1 1 1 18 25 11 o 38.02195 1.870474  14.76782       1.418418  16.18920       2.023684  13.39521       1.988666  39.85211 2.538993  36.19179 2.747400  3.660316       3.740948 
1 1 1 18 25 12 o 39.05880 1.799768  15.52605       1.380245  15.04713       1.777970  16.25242       2.189617  38.38968 2.315687  39.72792 2.755766  -1.338249      3.599535 
1 1 1 18 25 13 o 20.54491 4.668329  4.771769       1.872422  5.514886       4.322228  4.600090       2.077482  21.13261 7.777296  19.95720 5.165931  1.175402       9.336658 
1 1 1 18 25 14 o 25.44602 3.971527  8.055044       2.461253  1.144583       3.438281  15.31769       3.524806  14.42941 6.303163  36.46264 4.833449  -22.03323      7.943053 
1 1 1 18 25 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 18 26 0  o 121.9675 1.672270  149.2613       4.074325  152.3281       5.727075  146.1185       5.797501  123.2440 2.325318  120.6910 2.403922  0.000000       0.000000 
1 1 1 18 26 1  o 49.17016 0.8525472 24.24903       0.8252819 24.47815       1.078830  23.92581       1.281384  49.45516 1.090715  48.88515 1.310606  0.5700111      1.705094 
1 1 1 18 26 2  o 54.42270 1.030996  29.43705       1.115430  27.71814       1.482620  31.67885       1.693179  52.60902 1.409093  56.23639 1.505412  -3.627369      2.061992 
1 1 1 18 26 3  o 37.44993 1.214691  14.25062       0.8972494 16.18868       1.234018  12.07679       1.306923  40.19732 1.534950  34.70254 1.883037  5.494781       2.429383 
1 1 1 18 26 4  o 80.87817 1.172435  65.82149       1.867352  67.12324       2.449738  64.01604       2.884994  81.85339 1.496418  79.90295 1.805312  1.950439       2.344871 
1 1 1 18 26 5  o 60.95035 1.461775  37.24236       1.781913  37.24236       1.781913  ?              ?         60.95035 1.461775  ?        ?         ?              ?        
1 1 1 18 26 6  o 91.11791 1.513161  83.02824       2.723061  86.25171       4.231275  80.74938       3.557700  92.58479 2.285081  89.65104 1.984194  2.933746       3.026321 
1 1 1 18 26 7  o 27.05046 1.705363  7.174027       0.8700742 6.785470       1.053637  8.007024       1.542712  25.96671 2.028823  28.13420 2.741702  -2.167488      3.410726 
1 1 1 18 26 8  o 22.12608 3.618936  4.981056       1.379792  4.693699       1.572920  5.940425       2.874008  21.06994 3.877867  23.18221 6.111377  -2.112268      7.237871 
1 1 1 18 26 9  o 22.05614 2.254766  4.416233       0.9130524 3.690937       1.065044  6.427372       1.773497  19.06635 2.792993  25.04592 3.540490  -5.979570      4.509532 
1 1 1 18 26 10 o 34.33488 2.210178  12.27331       1.363385  12.57049       1.619903  11.55145       2.524652  35.23708 2.298577  33.43269 3.775724  1.804394       4.420356 
1 1 1 18 26 11 o 51.26054 1.606701  26.76744       1.643399  29.04080       2.337370  24.54492       2.311088  53.44804 2.186582  49.07305 2.354743  4.374989       3.213402 
1 1 1 18 26 12 o 46.09995 4.273609  27.98709       2.345516  19.49687       6.148811  29.43288       2.537377  38.58383 8.213148  53.61607 2.366247  -15.03223      8.547217 
1 1 1 18 26 13 o 18.52815 4.728182  4.066959       2.414809  1.577503       3.745606  5.837670       3.158958  15.65589 6.703853  21.40041 6.669422  -5.744520      9.456365 
1 1 1 18 26 14 o 19.66885 4.413771  4.476670       2.181038  1.290324       2.794501  9.442494       3.488618  13.39889 5.765608  25.93882 6.684553  -12.53993      8.827541 
1 1 1 18 26 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 18 27 0  o 31.45335 1.433780  9.223342       0.7765123 8.494874       0.8837588 11.69021       1.626301  29.01189 1.532124  33.89481 2.423941  0.000000       0.000000 
1 1 1 18 27 1  o 41.27654 0.8951073 16.88098       0.7111286 16.42491       0.8862214 17.70560       1.191670  40.50848 1.093872  42.04461 1.417150  -1.536133      1.790215 
1 1 1 18 27 2  o 94.76057 1.166911  89.01959       2.049764  87.44495       2.461492  92.58148       3.702099  93.44632 1.317062  96.07482 1.926675  -2.628502      2.333823 
1 1 1 18 27 3  o 99.06866 1.283380  98.67719       2.499870  99.67344       3.259202  97.25349       3.896160  99.70728 1.634385  98.43005 1.979152  1.277237       2.566760 
1 1 1 18 27 4  o 57.40104 1.092452  32.65703       1.229351  31.19456       1.573349  34.94951       1.969858  55.78434 1.410207  59.01775 1.668869  -3.233414      2.184905 
1 1 1 18 27 5  o 63.84838 1.321615  40.79631       1.666129  41.79223       2.583909  40.08755       2.179816  64.49348 2.003233  63.20327 1.724449  1.290211       2.643230 
1 1 1 18 27 6  o 39.72106 1.317406  16.33553       1.008502  18.14182       1.311507  13.72214       1.577529  42.52023 1.542215  36.92188 2.136306  5.598351       2.634812 
1 1 1 18 27 7  o 38.20450 2.002174  15.10915       1.450471  15.82335       1.812053  13.83542       2.419911  39.58436 2.288849  36.82463 3.285723  2.759731       4.004349 
1 1 1 18 27 8  o 64.51740 1.493172  40.62280       1.600019  39.58567       1.803276  44.46108       3.469089  62.79238 1.435904  66.24242 2.618479  -3.450047      2.986345 
1 1 1 18 27 9  o 19.94299 2.678807  4.944917       0.9421068 6.180597       1.149124  2.411552       1.645367  24.70863 2.325349  15.17735 4.826674  9.531279       5.357615 
1 1 1 18 27 10 o 24.01418 2.231259  5.882846       0.9429961 5.813378       1.096881  6.079634       1.846161  23.91581 2.293212  24.11255 3.828217  -0.1967335     4.462518 
1 1 1 18 27 11 o 13.82350 4.431550  -0.8163545     2.603840  -0.9345978     4.097973  -0.7362928     3.372039  14.37578 6.532873  13.27122 5.989667  1.104558       8.863100 
1 1 1 18 27 12 o 24.07587 4.505168  0.000000       0.000000  ?              ?         6.450490       2.088977  ?        ?         24.07587 4.505168  ?              ?        
1 1 1 18 27 13 o 17.44398 4.676101  3.472655       2.322883  5.256985       3.360726  1.840453       3.214271  19.86409 6.901238  15.02387 6.311623  4.840219       9.352201 
1 1 1 18 27 14 o 13.04091 5.612650  1.318626       2.649171  1.318626       2.649171  ?              ?         13.04091 5.612650  ?        ?         ?              ?        
1 1 1 18 27 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 18 28 0  o 46.28575 1.837768  18.83173       1.085348  18.05336       1.145405  25.67573       3.396411  42.40332 1.353640  50.16817 3.417195  0.000000       0.000000 
1 1 1 18 28 1  o 96.60326 1.538980  94.35036       2.341000  94.68224       2.607034  92.96870       5.319395  97.20524 1.340995  96.00128 2.770481  1.203957       3.077959 
1 1 1 18 28 2  o 35.70421 0.9820507 12.56533       0.6356174 12.28533       0.7497844 13.28056       1.198324  35.02599 1.070326  36.38242 1.646845  -1.356434      1.964101 
1 1 1 18 28 3  o 110.6741 1.513523  123.1857       3.349852  124.7804       4.729721  121.5805       4.745130  111.3979 2.122894  109.9503 2.157852  1.447647       3.027046 
1 1 1 18 28 4  o 139.7179 1.741080  196.4612       4.782493  195.7857       6.213123  197.4434       7.491879  139.5141 2.226700  139.9216 2.677171  -0.4074402     3.482160 
1 1 1 18 28 5  o 88.60983 1.247775  78.41762       2.165807  76.65623       2.779762  81.13871       3.455024  87.38932 1.590447  89.83033 1.923083  -2.441010      2.495550 
1 1 1 18 28 6  o 43.60108 1.603727  18.95519       1.121105  18.79393       1.252395  19.60565       2.515224  43.26566 1.447331  43.93649 2.862341  -0.6708298     3.207454 
1 1 1 18 28 7  o 46.39156 1.258994  20.66965       1.112095  18.67940       1.351249  24.84784       1.957834  43.11896 1.566885  49.66417 1.971073  -6.545212      2.517987 
1 1 1 18 28 8  o 30.07262 1.689670  9.009391       0.9344106 8.789619       1.113813  9.531597       1.716908  29.53310 1.885703  30.61213 2.804294  -1.079029      3.379340 
1 1 1 18 28 9  o 44.52136 1.371204  20.06049       1.169584  20.19065       1.461129  19.82835       1.951329  44.78401 1.631307  44.25872 2.204458  0.5252953      2.742407 
1 1 1 18 28 10 o 32.27631 1.676345  10.30713       1.035977  9.592929       1.272749  11.70937       1.783373  30.74277 2.069997  33.80986 2.637356  -3.067087      3.352691 
1 1 1 18 28 11 o 35.24088 2.299745  12.55791       1.499873  11.89892       1.788593  14.11930       2.753155  33.99697 2.630518  36.48477 3.773020  -2.487797      4.599489 
1 1 1 18 28 12 o 13.81651 4.106862  -0.5493646     2.376080  -7.440174      3.935724  3.402603       2.980548  10.26678 5.089965  17.36625 6.446513  -7.099478      8.213724 
1 1 1 18 28 13 f 15.50684 6.240833  2.707712       2.969917  2.707712       2.969917  ?              ?         15.50684 6.240833  ?        ?         ?              ?        
1 1 1 18 28 14 o 13.23416 5.670113  1.551722       2.682205  1.551722       2.682205  ?              ?         13.23416 5.670113  ?        ?         ?              ?        
1 1 1 18 29 0  o 34.70860 3.214776  15.25878       1.022865  15.81128       1.076253  10.10067       3.288462  39.67186 1.359944  29.74533 6.284082  0.000000       0.000000 
1 1 1 18 29 1  f 8.376171 2.152390  0.5513699      0.4647489 0.3966447      0.6087911 0.7674873      0.7195029 7.560880 2.886952  9.191463 3.193217  -1.630584      4.304780 
1 1 1 18 29 2  o 80.23029 1.166908  64.34684       1.860846  62.61140       2.482262  66.57346       2.811685  79.01181 1.570817  81.44876 1.726045  -2.436951      2.333817 
1 1 1 18 29 3  o 72.04718 1.103232  51.93966       1.575632  51.10183       2.085966  53.05278       2.404360  71.38637 1.461040  72.70799 1.653435  -1.321625      2.206465 
1 1 1 18 29 4  o 25.46338 1.505827  6.718080       0.7401949 8.515286       1.031456  4.809855       1.062836  29.10410 1.772012  21.82266 2.435167  7.281437       3.011654 
1 1 1 18 29 5  o 16.45374 2.616225  2.954566       0.8785865 1.662928       1.295976  4.053057       1.195156  12.94261 4.291805  19.96486 2.993149  -7.022259      5.232450 
1 1 1 18 29 6  o 40.00879 1.244616  16.39769       0.9672964 17.55748       1.255679  14.70493       1.517002  41.81263 1.501555  38.20494 1.985348  3.607689       2.489232 
1 1 1 18 29 7  o 76.36192 1.202203  58.27112       1.781990  57.08540       2.251977  60.25710       2.914473  75.38140 1.493722  77.34245 1.884135  -1.961044      2.404407 
1 1 1 18 29 8  o 71.89633 1.195344  52.00521       1.672016  51.90714       2.130169  52.16261       2.698563  71.86306 1.482103  71.92961 1.875836  -0.6655121E-01 2.390688 
1 1 1 18 29 9  o 12.71932 2.823679  1.761335       0.8832275 2.487988       1.070702  0.2138729      1.562483  15.15505 3.584282  10.28360 4.364125  4.871448       5.647359 
1 1 1 18 29 10 o 12.60221 3.041301  1.303214       1.091644  2.836759       1.458799  -0.6483969     1.645675  15.96071 4.421169  9.243706 4.177478  6.717000       6.082603 
1 1 1 18 29 11 o 25.56559 2.894268  6.135567       1.338176  5.106899       1.544236  9.236926       2.681341  22.02828 3.505121  29.10290 4.606656  -7.074614      5.788537 
1 1 1 18 29 12 o 17.65342 6.163773  0.000000       0.000000  ?              ?         3.851964       2.683676  ?        ?         17.65342 6.163773  ?              ?        
1 1 1 18 29 13 o 15.96394 4.426998  2.747473       2.125110  0.9653784      2.788261  5.217494       3.282605  12.98728 5.674654  18.94061 6.796436  -5.953336      8.853996 
1 1 1 18 29 14 o 14.37949 5.925745  2.567816       2.751086  2.567816       2.751086  ?              ?         14.37949 5.925745  ?        ?         ?              ?        
1 1 1 18 30 0  o 9.253067 3.193712  0.5760150      0.6517408 0.7007589E-01  0.7300140 2.563046       1.446719  5.072437 3.260445  13.43370 5.492604  0.000000       0.000000 
1 1 1 18 30 1  o 57.98943 0.8629140 33.88676       0.9874611 34.91432       1.306090  32.51570       1.508677  59.03294 1.106238  56.94592 1.324658  2.087017       1.725828 
1 1 1 18 30 2  o 47.65694 1.069440  24.90193       0.9295220 31.02545       1.202975  15.82894       1.464303  55.64451 1.080947  39.66936 1.845634  15.97515       2.138881 
1 1 1 18 30 3  o 97.06036 1.604770  93.36520       2.647783  91.80508       3.019909  98.55119       5.505894  95.58558 1.579689  98.53515 2.793873  -2.949570      3.209539 
1 1 1 18 30 4  o 49.80908 1.568703  25.16059       1.536290  25.79431       2.011871  24.27421       2.379355  50.60849 1.987682  49.00968 2.427434  1.598812       3.137406 
1 1 1 18 30 5  o 61.82985 1.135948  38.34475       1.398208  37.68258       1.881490  39.16148       2.089568  61.24788 1.535964  62.41182 1.674016  -1.163940      2.271896 
1 1 1 18 30 6  o 53.25894 1.138402  28.72800       1.199010  30.18676       1.606021  26.89111       1.802197  54.82202 1.464759  51.69586 1.743077  3.126160       2.276804 
1 1 1 18 30 7  o 50.91618 1.382616  26.21724       1.403172  25.19569       2.045811  27.12469       1.928179  49.95588 2.047618  51.87647 1.858433  -1.920589      2.765233 
1 1 1 18 30 8  o 44.05601 1.303882  19.50422       1.090267  19.25969       1.341037  19.98096       1.872478  43.72341 1.533545  44.38861 2.109188  -0.6651955     2.607764 
1 1 1 18 30 9  o 25.04214 2.184016  6.503753       1.082885  6.570900       1.439137  6.416115       1.644110  25.25533 2.849176  24.82895 3.310874  0.4263783      4.368031 
1 1 1 18 30 10 o 18.89737 3.175961  4.058254       1.171816  4.300607       1.524254  3.708024       1.832356  19.77522 3.993794  18.01952 4.939283  1.755705       6.351922 
1 1 1 18 30 11 o 11.35509 3.445264  0.3703231      1.216470  0.2194358      1.391959  0.8581058      2.502726  9.644444 4.106827  13.06574 5.532934  -3.421292      6.890528 
1 1 1 18 30 12 o 27.68527 4.012329  10.08024       2.185546  6.271707       3.198881  13.41439       2.993034  21.10928 6.731724  34.26127 4.367956  -13.15199      8.024658 
1 1 1 18 30 13 o 14.51416 4.122028  1.974267       2.089782  -1.180832      3.003902  4.933507       2.909172  11.01408 5.190748  18.01424 6.404734  -7.000161      8.244057 
1 1 1 18 31 0  o 9.704376 3.237971  1.447273       0.7361047 1.678843       0.8563798 0.7921705      1.440392  11.11233 4.151145  8.296421 4.970496  0.000000       0.000000 
1 1 1 18 31 1  o 53.82552 0.9167390 29.06400       0.9865043 29.16328       1.377578  28.95950       1.413365  53.92230 1.277374  53.72874 1.315279  0.1935539      1.833478 
1 1 1 18 31 2  o 58.68928 0.9851652 34.68393       1.141258  35.34371       1.505621  33.79288       1.749706  59.36506 1.268104  58.01350 1.508016  1.351555       1.970330 
1 1 1 18 31 3  o 21.38930 1.753887  4.601867       0.7481810 4.210794       1.016755  5.063692       1.104909  20.40261 2.491728  22.37600 2.468961  -1.973391      3.507774 
1 1 1 18 31 4  o 35.78520 1.229238  12.97497       0.8649941 13.44693       1.136688  12.32565       1.333267  36.58491 1.553492  34.98549 1.905457  1.599419       2.458476 
1 1 1 18 31 5  o 23.50990 1.711008  5.532456       0.7933179 5.236420       1.027957  5.968433       1.247483  22.75981 2.258272  24.25999 2.571070  -1.500183      3.422016 
1 1 1 18 31 6  o 13.17721 2.972176  1.785899       0.8888767 1.513165       1.298881  2.026134       1.219037  12.50421 4.295539  13.85021 4.108974  -1.345998      5.944352 
1 1 1 18 31 7  o 10.32837 2.765731  0.4920695      0.8116902 -0.2059792     1.024895  1.666583       1.329430  7.785647 3.420813  12.87110 4.346851  -5.085453      5.531463 
1 1 1 18 31 8  o 12.86694 3.136253  1.551412       1.048127  2.482046       1.436364  0.4914933      1.532890  15.06659 4.458207  10.66729 4.412339  4.399297       6.272507 
1 1 1 18 31 9  o 38.33493 1.599445  14.96869       1.217224  14.65542       1.618578  15.37650       1.846727  37.91916 2.134248  38.75070 2.382830  -0.8315430     3.198890 
1 1 1 18 31 10 o 15.27724 3.363390  2.821346       1.156074  3.388540       1.297374  0.6346670      2.547370  17.54654 3.803997  13.00795 5.547900  4.538591       6.726781 
1 1 1 18 31 11 o 14.98392 3.957672  1.716148       1.955078  -2.413754      3.038596  4.633653       2.553930  10.84999 5.157288  19.11785 6.004587  -8.267852      7.915345 
1 1 1 18 31 12 o 35.50861 3.429295  14.96091       2.187871  8.791377       2.941849  22.59651       3.272773  25.90210 5.821009  45.11512 3.627136  -19.21302      6.858590 
1 1 1 18 31 13 o 13.54167 4.095592  1.857077       1.941343  1.889972       3.108208  1.836035       2.485855  13.81170 6.013409  13.27163 5.561873  0.5400658      8.191185 
1 1 1 18 32 0  o 10.51192 3.231000  1.619431       0.6726317 1.710335       0.7538177 1.264289       1.489961  11.58926 3.702429  9.434577 5.296175  0.000000       0.000000 
1 1 1 18 32 1  o 54.68599 0.8556643 30.13698       0.9234982 30.96269       1.220835  29.03249       1.411960  55.57949 1.098279  53.79249 1.312414  1.786995       1.711329 
1 1 1 18 32 2  o 68.35255 0.9736399 47.07870       1.281248  47.59480       1.612129  46.19374       2.111033  68.89784 1.169941  67.80726 1.556642  1.090584       1.947280 
1 1 1 18 32 3  o 82.10360 1.174695  67.56528       1.904085  66.43163       2.490738  69.15945       2.953609  81.31199 1.531593  82.89521 1.781532  -1.583221      2.349390 
1 1 1 18 32 4  o 19.72985 2.010099  3.973013       0.7882462 4.051712       1.063800  3.877197       1.173797  19.96869 2.663670  19.49102 3.011122  0.4776630      4.020198 
1 1 1 18 32 5  o 49.35853 1.123792  24.32444       1.102221  23.00931       1.463017  26.05076       1.676192  47.83780 1.529143  50.87926 1.647226  -3.041466      2.247584 
1 1 1 18 32 6  o 41.65847 1.225855  17.58775       1.001567  17.91573       1.302196  17.11270       1.567192  42.17495 1.543802  41.14199 1.904614  1.032963       2.451710 
1 1 1 18 32 7  o 50.45671 1.572667  25.34292       1.493675  24.30465       1.810607  27.55491       2.642766  49.00731 1.847282  51.90612 2.545717  -2.898804      3.145334 
1 1 1 18 32 8  o 27.33595 1.948703  7.541193       1.053110  6.614271       1.369133  8.884121       1.647974  25.33945 2.701585  29.33246 2.809131  -3.993010      3.897407 
1 1 1 18 32 9  o 31.15234 2.308064  9.598176       1.242139  9.087815       1.418576  11.27556       2.571757  29.78914 2.381028  32.51553 3.954660  -2.726387      4.616127 
1 1 1 18 32 10 o 15.32412 4.153638  2.493832       1.771790  1.463129       3.171600  2.961421       2.136208  14.66077 6.219487  15.98746 5.507161  -1.326692      8.307277 
1 1 1 18 32 11 o 27.06836 5.160907  0.000000       0.000000  ?              ?         9.027178       2.693629  ?        ?         27.06836 5.160907  ?              ?        
1 1 1 18 32 12 o 25.12761 3.785773  8.476933       1.953887  4.679487       2.743309  12.38662       2.783556  17.87893 6.232895  32.37629 4.298759  -14.49735      7.571546 
1 1 1 18 33 0  o 81.71152 1.618595  67.44474       2.596564  66.56644       4.043118  68.06127       3.387463  81.19470 2.494953  82.22832 2.062669  0.000000       0.000000 
1 1 1 18 33 1  o 58.12544 0.8756321 33.90317       1.006240  33.90843       1.326547  33.89604       1.544202  58.14589 1.140706  58.10500 1.328803  0.4088974E-01  1.751264 
1 1 1 18 33 2  o 26.94579 1.072581  7.319110       0.5483093 7.363517       0.6770494 7.234478       0.9346681 27.08751 1.249745  26.80406 1.743520  0.2834511      2.145163 
1 1 1 18 33 3  o 46.05459 1.099107  21.32445       1.011643  21.23973       1.402919  21.41622       1.460156  45.96389 1.526110  46.14529 1.582129  -0.1814003     2.198214 
1 1 1 18 33 4  o 23.24090 1.663809  5.504748       0.7692489 5.988344       1.070257  4.987932       1.106408  24.32239 2.200148  22.15940 2.496475  2.162991       3.327617 
1 1 1 18 33 5  o 41.25277 1.142648  17.00967       0.9332550 16.14577       1.223118  18.21346       1.443811  40.02895 1.527792  42.47660 1.699537  -2.447651      2.285295 
1 1 1 18 33 6  o 50.80653 1.267068  26.12622       1.285521  25.69651       1.861415  26.51805       1.777488  50.38902 1.847045  51.22406 1.735013  -0.8350410     2.534136 
1 1 1 18 33 7  o 23.67900 2.000596  5.876121       0.9319810 6.705597       1.278756  4.936324       1.361139  25.57045 2.500456  21.78756 3.123660  3.782885       4.001192 
1 1 1 18 33 8  o 26.05050 2.411619  7.316542       1.163473  7.709714       1.428127  6.540566       2.006317  27.37443 2.608504  24.72656 4.057009  2.647875       4.823237 
1 1 1 18 33 9  o 29.76986 2.561289  9.968541       1.330112  10.65517       1.580436  8.301214       2.462784  32.13826 2.458808  27.40146 4.493892  4.736799       5.122577 
1 1 1 18 33 10 o 12.69923 5.765575  -0.2015294     3.175409  -0.2015294     3.175409  ?              ?         12.69923 5.765575  ?        ?         ?              ?        
1 1 1 18 33 11 o 19.88932 3.622957  4.731709       1.872357  0.1330922      2.544999  10.15743       2.764413  11.45253 5.184324  28.32611 5.062217  -16.87358      7.245913 
1 1 1 18 33 12 o 28.06304 3.653766  10.27890       1.958484  6.540709       2.713688  14.34258       2.829361  21.17620 6.084064  34.94988 4.047741  -13.77369      7.307533 
1 1 1 18 34 0  o 13.20143 3.009962  2.429859       0.6543563 2.591325       0.7326745 1.793414       1.454624  15.58488 2.513620  10.81798 5.470028  0.000000       0.000000 
1 1 1 18 34 1  o 50.76169 0.8567212 25.82225       0.8558292 25.64185       1.113218  26.08297       1.338272  50.56139 1.100858  50.96198 1.313010  -0.4005928     1.713442 
1 1 1 18 34 2  o 56.37880 0.9194676 31.91856       0.9917251 31.88951       1.234106  31.97151       1.666283  56.37988 1.094456  56.37771 1.477785  0.2170563E-02  1.838935 
1 1 1 18 34 3  o 45.98376 1.437963  21.81177       1.210201  22.43814       1.457125  20.41891       2.172877  47.19252 1.543809  44.77500 2.426440  2.417522       2.875927 
1 1 1 18 34 4  f 34.41508 1.277702  11.91689       0.8770471 11.14768       1.188236  12.83751       1.299942  33.20498 1.789244  35.62517 1.824471  -2.420193      2.555403 
1 1 1 18 34 5  o 57.18942 1.258085  32.99020       1.426584  33.79886       2.175632  32.38027       1.889483  57.76302 1.883239  56.61583 1.668688  1.147182       2.516169 
1 1 1 18 34 6  o 28.88671 1.648937  8.502954       0.9508312 9.243842       1.388318  7.848415       1.304911  30.07430 2.308147  27.69913 2.355509  2.375160       3.297873 
1 1 1 18 34 7  o 26.03988 2.347526  7.395632       1.100267  7.876560       1.327319  6.339362       1.967085  27.73031 2.393265  24.34945 4.039281  3.380861       4.695052 
1 1 1 18 34 8  o 31.16743 2.022100  9.875258       1.194413  9.403790       1.457177  10.84062       2.085118  30.23518 2.409738  32.09969 3.247879  -1.864504      4.044200 
1 1 1 18 34 9  o 24.98672 3.881233  8.674367       1.921170  4.373858       3.314014  10.85116       2.357777  18.41012 6.804827  31.56331 3.734997  -13.15319      7.762466 
1 1 1 18 34 10 o 25.71488 3.796923  8.722973       1.937692  5.286572       2.867178  11.61198       2.628919  19.46990 6.383652  31.95986 4.112844  -12.48996      7.593846 
1 1 1 18 34 11 o 12.99118 3.721103  0.8649524      1.775781  -2.421808      2.623186  3.645341       2.412669  9.600826 4.623482  16.38153 5.831797  -6.780706      7.442207 
1 1 1 18 35 0  o 22.64575 1.856125  4.627500       0.6906960 4.206263       0.7648188 6.490151       1.608278  20.17559 1.927955  25.11591 3.172348  0.000000       0.000000 
1 1 1 18 35 1  o 43.69005 0.8677978 19.22855       0.7513159 19.50454       1.001197  18.87280       1.136697  44.06585 1.136024  43.31425 1.312152  0.7516022      1.735596 
1 1 1 18 35 2  o 21.89363 1.283147  4.912935       0.5318133 5.060054       0.6596819 4.639827       0.8988053 22.41043 1.471819  21.37683 2.102289  1.033596       2.566295 
1 1 1 18 35 3  o 20.07384 2.082611  3.684716       0.7772479 5.565330       1.471349  2.956795       0.9153940 23.17349 3.174639  16.97419 2.696430  6.199303       4.165221 
1 1 1 18 35 4  o 29.49796 1.526249  8.766459       0.8853688 9.366597       1.403495  8.369776       1.141057  30.28720 2.316978  28.70872 1.987300  1.578482       3.052498 
1 1 1 18 35 5  o 7.803498 2.468007  -0.3800791     0.7903860 -0.2471404     1.128817  -0.5079403     1.107050  8.054233 3.560051  7.552763 3.419104  0.5014696      4.936015 
1 1 1 18 35 6  o 12.49744 3.085102  1.562875       1.021027  2.270825       1.244476  0.1049497      1.785882  14.35433 4.118786  10.64056 4.594238  3.713772       6.170204 
1 1 1 18 35 7  o 18.73801 2.872779  4.067805       1.035891  4.675758       1.310873  3.056865       1.690393  21.12989 3.101939  16.34614 4.836259  4.783754       5.745557 
1 1 1 18 35 8  o 21.50643 3.749400  6.623694       1.688270  2.371465       3.457745  7.954716       1.934538  15.86414 6.598339  27.14871 3.562854  -11.28457      7.498800 
1 1 1 18 35 9  o 20.05135 4.005181  5.495288       1.760810  3.752627       2.764213  6.685275       2.284209  16.84140 6.216819  23.26129 5.051442  -6.419886      8.010362 
1 1 1 18 35 10 o 18.93079 3.658868  4.887073       1.876646  0.3790899E-01  2.850019  8.598979       2.493520  11.78285 5.380641  26.07873 4.959635  -14.29588      7.317737 
1 1 1 18 35 11 o 25.37440 3.586025  8.969812       1.877161  3.811314       2.689401  13.87045       2.621321  16.11338 6.092486  34.63541 3.784164  -18.52202      7.172049 
1 1 1 18 36 0  o 35.53205 3.338717  16.69418       1.093215  17.44096       1.156212  10.39607       3.357751  41.61467 1.392607  29.44942 6.530603  0.000000       0.000000 
1 1 1 18 36 1  o 24.37168 1.207980  6.047991       0.5813628 7.196311       0.8267509 4.924767       0.8176665 26.70028 1.548207  22.04308 1.854701  4.657198       2.415960 
1 1 1 18 36 2  o 51.61663 2.544973  31.78116       1.614657  23.17970       4.470312  33.07169       1.731554  45.99048 4.860040  57.24277 1.512465  -11.25229      5.089945 
1 1 1 18 36 3  o 46.37173 1.303961  21.98156       1.170408  21.10661       1.890470  22.52537       1.490387  45.52995 2.076073  47.21350 1.578348  -1.683559      2.607923 
1 1 1 18 36 4  o 34.85387 1.613561  12.33762       1.120632  13.87914       1.656656  11.03724       1.521573  36.85945 2.247261  32.84830 2.316061  4.011143       3.227123 
1 1 1 18 36 5  o 13.50243 3.127802  1.838292       0.9826723 1.266672       1.291214  2.625050       1.514835  11.65608 4.254610  15.34877 4.585943  -3.692688      6.255604 
1 1 1 18 36 6  o 19.79335 6.819504  4.914179       3.275757  4.914179       3.275757  ?              ?         19.79335 6.819504  ?        ?         ?              ?        
1 1 1 18 36 7  f 13.24720 3.810920  1.425983       1.482824  1.508655       2.738908  1.391704       1.763650  14.03325 5.856926  12.46116 4.877384  1.572098       7.621840 
1 1 1 18 36 8  o 13.39688 3.815091  1.784472       1.568138  1.085720       2.627069  2.171257       1.954542  12.93966 5.579349  13.85409 5.204858  -0.9144316     7.630182 
1 1 1 18 36 9  o 17.07439 3.837293  4.236872       1.541911  2.928560       2.698945  4.870786       1.878684  14.76287 5.946046  19.38592 4.852195  -4.623055      7.674585 
1 1 1 18 36 10 o 10.94896 4.931448  0.000000       0.000000  ?              ?         0.1839389      2.274167  ?        ?         10.94896 4.931448  ?              ?        
1 1 1 18 37 0  o 4.390882 2.990309  -0.3336488     0.7670022 -0.3336488     0.7670022 -0.3336488     0.7670022 4.390882 2.990309  4.390882 2.990309  0.000000       0.000000 
1 1 1 18 37 1  o 44.13126 2.258466  23.56266       1.282840  16.05848       3.313938  24.88537       1.391312  38.58455 4.294385  49.67796 1.400331  -11.09341      4.516932 
1 1 1 18 37 2  o 12.85452 2.648225  1.755354       0.8361064 0.2579694      1.277261  2.878122       1.106008  9.447975 3.974365  16.26106 3.500972  -6.813087      5.296450 
1 1 1 18 37 3  o 24.20877 2.032784  6.041495       0.9820024 6.515333       1.447692  5.637658       1.336486  25.08083 2.886053  23.33672 2.863484  1.744116       4.065568 
1 1 1 18 37 4  o 16.99360 2.698857  3.180399       0.9255292 2.226087       1.312953  4.123007       1.304876  14.18085 4.276015  19.80635 3.294086  -5.625496      5.397713 
1 1 1 18 37 5  o 15.26180 3.520785  2.893398       1.440877  -2.307585      3.438487  4.001209       1.586928  11.80016 5.558969  18.72344 4.322218  -6.923274      7.041570 
1 1 1 18 37 6  o 22.65532 3.555254  7.359825       1.516699  3.219964       3.040684  8.730987       1.749938  16.60818 6.423901  28.70246 3.048412  -12.09428      7.110507 
1 1 1 18 37 7  o 11.78801 3.524763  0.8402347      1.470999  -0.7537527     2.578780  1.609054       1.790952  10.94761 5.048040  12.62841 4.920682  -1.680802      7.049526 
1 1 1 18 37 8  o 39.76816 2.634619  19.03948       1.905382  11.41535       2.773415  25.85476       2.622176  30.55212 4.538826  48.98420 2.676553  -18.43207      5.269238 
1 1 1 18 37 9  o 12.06141 5.322097  0.8131635      2.508086  0.8131635      2.508086  ?              ?         12.06141 5.322097  ?        ?         ?              ?        
1 1 1 18 38 0  o 41.64130 3.461174  18.17257       2.844032  18.17257       2.844032  18.17257       2.844032  41.64130 3.461174  41.64130 3.461174  0.000000       0.000000 
1 1 1 18 38 1  o 43.13178 2.081231  21.75518       1.516070  14.28921       2.735002  25.06684       1.821536  36.59562 3.736788  49.66795 1.833714  -13.07232      4.162462 
1 1 1 18 38 2  o 26.98067 6.133283  8.909349       3.235501  8.909349       3.235501  ?              ?         26.98067 6.133283  ?        ?         ?              ?        
1 1 1 18 38 3  o 33.67175 2.329884  0.000000       0.000000  ?              ?         11.68475       1.569025  ?        ?         33.67175 2.329884  ?              ?        
1 1 1 18 38 4  o 26.96400 3.569494  10.52825       1.390573  5.459627       3.216514  11.69335       1.542135  20.27309 6.761361  33.65491 2.291100  -13.38183      7.138987 
1 1 1 18 38 5  o 15.14736 3.201303  3.000135       1.302758  -1.474219      2.718719  4.333723       1.484260  10.77636 5.046566  19.51835 3.940245  -8.741987      6.402606 
1 1 1 18 38 6  o 11.67287 3.298979  0.7163506      1.405101  -3.182498      2.557039  2.402873       1.681765  9.122879 4.432157  14.22286 4.887642  -5.099982      6.597959 
1 1 1 18 38 7  o 25.05213 3.375079  8.566072       1.529159  5.799207       2.561976  10.09725       1.905874  19.92925 5.965857  30.17501 3.158034  -10.24575      6.750157 
1 1 1 18 38 8  o 13.52294 3.803480  2.110573       1.518498  1.994042       2.491638  2.179429       1.915278  13.55564 5.617358  13.49024 5.129438  0.6540489E-01  7.606960 
1 1 1 18 39 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 18 39 1  o 11.31791 5.219790  -1.066985      2.758965  -1.066985      2.758965  ?              ?         11.31791 5.219790  ?        ?         ?              ?        
1 1 1 18 39 2  o 35.50129 3.941082  13.87098       2.798269  13.87098       2.798269  ?              ?         35.50129 3.941082  ?        ?         ?              ?        
1 1 1 18 39 3  o 26.73050 3.362767  11.00508       1.387512  4.167371       2.854739  13.11998       1.587655  17.86127 6.345116  35.59973 2.229869  -17.73846      6.725534 
1 1 1 18 39 4  o 10.90696 3.267303  0.7334566      1.150942  -0.1890938     2.346112  1.025848       1.320798  11.04307 4.989420  10.77085 4.219807  0.2722206      6.534606 
1 1 1 18 39 5  o 10.92129 3.122419  1.048877       0.9052966 -0.5215465     2.503422  1.285141       0.9710105 10.95622 5.019670  10.88636 3.714958  0.6985760E-01  6.244838 
1 1 1 18 39 6  o 32.77084 2.884976  0.000000       0.000000  ?              ?         11.66085       1.890862  ?        ?         32.77084 2.884976  ?              ?        
1 1 1 18 39 7  o 14.48546 3.581105  2.733561       1.460357  0.3554493      2.517073  3.940233       1.792976  11.55882 5.198111  17.41211 4.927158  -5.853290      7.162210 
1 1 1 18 40 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 18 40 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 18 40 2  o 10.80446 4.655134  0.4657948      1.826146  0.4657948      1.826146  ?              ?         10.80446 4.655134  ?        ?         ?              ?        
1 1 1 18 40 3  o 21.90544 5.743594  6.405374       2.547192  6.405374       2.547192  ?              ?         21.90544 5.743594  ?        ?         ?              ?        
1 1 1 18 40 4  o 23.21515 3.132728  7.945355       1.319381  3.486452       2.304398  10.11987       1.609256  15.74967 5.690161  30.68063 2.622593  -14.93096      6.265455 
1 1 1 18 40 5  o 10.81993 3.307471  0.6424663      1.202435  -0.1977791     2.516504  0.8910612      1.368802  11.17222 5.088330  10.46763 4.226862  0.7045870      6.614943 
1 1 1 18 40 6  o 17.17623 3.536065  4.192002       1.321831  2.732662       2.561490  4.721670       1.543178  14.50446 5.813066  19.84799 4.027812  -5.343535      7.072129 
1 1 1 18 41 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 18 41 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 18 41 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 18 41 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 18 41 4  o 9.771749 4.657545  -1.618162      2.494662  -1.618162      2.494662  ?              ?         9.771749 4.657545  ?        ?         ?              ?        
1 1 1 18 41 5  o 18.40981 6.095735  5.084422       2.614382  5.084422       2.614382  ?              ?         18.40981 6.095735  ?        ?         ?              ?        
1 1 1 18 42 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 18 42 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 18 42 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 19 0  1  o 214.2542 3.239780  457.5984       11.88479  466.1178       24.23138  454.8997       13.63783  215.3889 5.633565  213.1194 3.201192  0.000000       0.000000 
1 1 1 19 0  2  o 157.9063 2.429507  253.5674       6.734199  242.3662       13.01216  257.6649       7.870140  155.3919 4.193643  160.4207 2.454255  0.000000       0.000000 
1 1 1 19 0  3  o 71.61479 1.854546  50.90987       2.493438  53.33612       4.375830  49.74330       3.034232  72.81474 3.015965  70.41485 2.159009  0.000000       0.000000 
1 1 1 19 0  4  o 71.58066 1.283459  51.35558       1.834716  51.15668       2.603839  51.55170       2.585617  71.44185 1.824988  71.71946 1.805127  0.000000       0.000000 
1 1 1 19 0  5  o 11.50946 3.344150  1.848837       0.7525551 1.955261       1.140773  1.766837       1.001352  11.77394 4.888438  11.24499 4.564706  0.000000       0.000000 
1 1 1 19 0  6  o 39.63075 1.788143  15.80841       1.411111  15.80841       1.411111  15.80841       1.411111  39.63075 1.788143  39.63075 1.788143  0.000000       0.000000 
1 1 1 19 0  7  o 90.70448 1.793418  82.37460       3.241901  79.78367       4.427771  85.36853       4.759683  89.17273 2.486969  92.23624 2.584644  0.000000       0.000000 
1 1 1 19 0  8  o 7.185834 2.997016  -0.3169187     0.8137594 -1.436393      1.025919  1.582411       1.336307  4.047274 2.914441  10.32439 5.237792  0.000000       0.000000 
1 1 1 19 0  9  o 34.27195 1.603133  11.99140       1.060624  12.27491       1.365156  11.55968       1.684618  34.85247 1.971687  33.69143 2.528358  0.000000       0.000000 
1 1 1 19 0  10 o 36.96670 1.709639  13.91952       1.182443  14.04335       1.455575  13.67924       2.027637  37.30193 1.962552  36.63146 2.799973  0.000000       0.000000 
1 1 1 19 0  11 o 29.05291 5.696338  7.795140       1.276245  7.572244       1.303389  12.97994       6.286230  27.17062 2.435517  30.93519 11.12930  0.000000       0.000000 
1 1 1 19 0  12 o 98.62353 1.743832  96.08005       3.358603  90.53018       4.267964  105.1069       5.443108  94.97265 2.249748  102.2744 2.665039  0.000000       0.000000 
1 1 1 19 0  13 o 68.67888 1.825479  46.65570       2.396309  44.54825       2.961154  50.65473       4.079055  66.53523 2.230751  70.82253 2.890198  0.000000       0.000000 
1 1 1 19 0  14 o 23.56221 4.189813  10.32217       1.468592  11.70795       1.586797  2.046679       3.877673  33.88863 2.364435  13.23580 8.039127  0.000000       0.000000 
1 1 1 19 0  15 o 59.54598 2.036259  34.37774       2.067074  32.91488       2.354002  39.30512       4.320286  57.12144 2.066429  61.97053 3.509314  0.000000       0.000000 
1 1 1 19 0  16 o 40.76808 2.971404  17.92329       1.745426  18.18466       1.918367  16.66662       4.206480  42.26903 2.283268  39.26712 5.486680  0.000000       0.000000 
1 1 1 19 0  17 o 9.824615 4.586907  0.4815629      1.577784  0.4665034      1.695091  0.5792081      4.316320  8.003506 5.063430  11.64572 7.649872  0.000000       0.000000 
1 1 1 19 0  18 o 6.588523 3.309690  -1.939456      1.632530  -1.112755      1.927390  -4.038465      3.071160  6.450647 4.483590  6.726399 4.869664  0.000000       0.000000 
1 1 1 19 0  19 o 11.29451 7.083009  2.136818       3.235461  2.136818       3.235461  2.136818       3.235461  11.29451 7.083009  11.29451 7.083009  0.000000       0.000000 
1 1 1 19 1  0  o 21.93668 2.668842  5.025691       1.142192  5.025691       1.142192  5.025691       1.142192  21.93668 2.668842  21.93668 2.668842  0.000000       0.000000 
1 1 1 19 1  1  f 30.13706 1.978134  9.371043       0.9556609 9.566833       1.075088  8.633751       2.086260  30.92236 1.738367  29.35176 3.553891  1.570595       3.956269 
1 1 1 19 1  2  o 42.72949 1.309738  17.99972       0.9952288 17.69011       1.160999  18.85765       1.932656  42.05255 1.380414  43.40644 2.226232  -1.353886      2.619476 
1 1 1 19 1  3  o 237.1879 2.512397  563.4846       11.91229  576.1187       17.17904  551.7834       16.53259  239.7424 3.582812  234.6335 3.523068  5.108856       5.024793 
1 1 1 19 1  4  o 104.3926 1.467296  111.1480       2.986537  120.3796       3.916785  98.32597       4.616034  109.6814 1.785528  99.10383 2.328888  10.57761       2.934592 
1 1 1 19 1  5  o 38.13269 1.309582  14.54732       0.9987575 14.54732       0.9987575 ?              ?         38.13269 1.309582  ?        ?         ?              ?        
1 1 1 19 1  6  o 124.7390 1.386943  155.7602       3.460108  155.5839       4.886563  155.9375       4.900127  124.6683 1.959826  124.8097 1.963040  -0.1414108     2.773886 
1 1 1 19 1  7  o 186.7888 1.889138  349.5452       6.973313  350.8620       10.73012  348.5824       9.174989  187.0598 2.868100  186.5178 2.459548  0.5419769      3.778277 
1 1 1 19 1  8  o 153.9597 1.481279  237.4294       4.560795  235.7755       6.402600  239.1332       6.498343  153.4164 2.086673  154.5029 2.102984  -1.086456      2.962558 
1 1 1 19 1  9  o 34.28816 1.073971  11.73975       0.7353925 12.64767       1.069225  10.92472       1.013051  35.54332 1.504115  33.03300 1.533392  2.510315       2.147942 
1 1 1 19 1  10 o 90.88918 1.090072  82.67681       1.980544  83.74717       2.853118  81.68137       2.751471  91.45535 1.559842  90.32300 1.523129  1.132347       2.180144 
1 1 1 19 1  11 o 42.07628 1.122739  17.76254       0.9430455 17.06381       1.358241  18.41291       1.310381  41.27351 1.645415  42.87904 1.527998  -1.605530      2.245477 
1 1 1 19 1  12 o 60.23166 1.238203  36.47812       1.473137  37.10937       1.946121  35.63108       2.254365  60.85588 1.598959  59.60743 1.891010  1.248451       2.476406 
1 1 1 19 1  13 o 79.23506 1.271972  63.03291       2.015101  62.53161       2.878273  63.51486       2.822123  78.92184 1.823496  79.54829 1.773843  -0.6264496     2.543945 
1 1 1 19 1  14 o 48.96409 1.254030  24.11255       1.226626  24.06342       1.776959  24.15727       1.695341  48.90968 1.816572  49.01851 1.729287  -0.1088295     2.508060 
1 1 1 19 1  15 o 17.20637 2.465483  3.142720       0.8234960 3.378162       1.088506  2.827614       1.259264  18.19462 2.991286  16.21812 3.920031  1.976500       4.930967 
1 1 1 19 1  16 o 30.13477 5.055884  12.13810       1.626347  12.33309       1.670868  8.624628       7.092558  34.76619 2.403006  25.50335 9.822088  9.262846       10.11177 
1 1 1 19 1  17 o 16.53772 3.220077  3.118387       1.135909  2.130554       1.674901  3.959700       1.545703  14.20641 4.878077  18.86903 4.204753  -4.662616      6.440154 
1 1 1 19 1  18 o 9.691513 3.000172  -0.1334418     1.137110  0.7754344      1.650748  -0.9541386     1.568627  10.99781 4.565742  8.385213 3.893346  2.612601       6.000345 
1 1 1 19 1  19 o 10.04899 3.141160  0.1960884      1.241347  0.1811733      1.706170  0.2128637      1.809438  9.919284 4.381587  10.17870 4.502137  -0.2594194     6.282320 
1 1 1 19 2  0  o 120.3605 1.647422  144.9810       3.964027  144.9810       3.964027  144.9810       3.964027  120.3605 1.647422  120.3605 1.647422  0.000000       0.000000 
1 1 1 19 2  1  o 154.4127 2.048266  235.0337       6.263206  265.5522       9.727807  213.4251       8.185534  162.8331 2.987049  145.9923 2.803412  16.84074       4.096533 
1 1 1 19 2  2  o 55.12511 1.512987  30.30116       1.635046  30.96689       2.595391  29.86309       2.105361  55.62107 2.333101  54.62916 1.926957  0.9919090      3.025975 
1 1 1 19 2  3  o 37.46415 1.115198  14.00088       0.8338230 13.44547       1.135181  14.65165       1.228781  36.65995 1.548257  38.26836 1.605479  -1.608406      2.230396 
1 1 1 19 2  4  o 9.345137 2.311864  0.7197913      0.5795926 1.204514       0.7366485 -0.6788819E-01 0.9390492 10.87443 3.184771  7.815844 3.352029  3.058585       4.623729 
1 1 1 19 2  5  o 83.54028 0.9499427 69.80312       1.586626  69.15447       2.210833  70.49199       2.278345  83.14059 1.329575  83.93997 1.357127  -0.7993774     1.899885 
1 1 1 19 2  6  f 38.42643 1.317323  14.77298       1.012400  14.77298       1.012400  ?              ?         38.42643 1.317323  ?        ?         ?              ?        
1 1 1 19 2  7  o 32.69565 1.029758  10.70946       0.6718503 9.838802       0.9468630 11.59228       0.9534509 31.35497 1.509909  34.03633 1.400637  -2.681358      2.059517 
1 1 1 19 2  8  o 103.1221 1.232191  105.4692       2.475335  110.8053       4.025288  102.2243       3.139020  105.1870 1.913396  101.0572 1.553091  4.129784       2.464381 
1 1 1 19 2  9  o 85.71548 1.090152  73.46327       1.856473  74.38702       2.798962  72.73768       2.480660  86.19033 1.623710  85.24065 1.455092  0.9496841      2.180305 
1 1 1 19 2  10 o 100.3843 1.484390  99.09473       2.796764  106.4937       4.970585  95.66714       3.383101  103.0367 2.412046  97.73185 1.730808  5.304855       2.968781 
1 1 1 19 2  11 o 59.21311 1.043709  35.00153       1.234090  37.56306       1.802114  32.73952       1.693481  61.24711 1.471183  57.17910 1.480856  4.068008       2.087418 
1 1 1 19 2  12 o 110.7626 1.249952  122.7306       2.765064  127.6813       4.043284  118.3812       3.789794  112.8529 1.791397  108.6724 1.743679  4.180458       2.499903 
1 1 1 19 2  13 o 43.78098 1.263091  19.24392       1.105678  18.73568       1.564566  19.75100       1.562767  43.20111 1.810793  44.36085 1.761426  -1.159737      2.526182 
1 1 1 19 2  14 o 52.53466 1.262310  27.71089       1.324015  28.49905       1.940354  27.02417       1.811192  53.22618 1.822744  51.84314 1.746800  1.383045       2.524620 
1 1 1 19 2  15 o 21.57128 2.422096  4.967070       0.9906091 3.830376       1.443369  5.979263       1.362032  18.90780 3.945840  24.23476 2.810080  -5.326963      4.844193 
1 1 1 19 2  16 o 29.81535 1.879411  9.124780       1.119058  9.499434       1.564876  8.732672       1.600913  30.46676 2.568168  29.16394 2.744678  1.302822       3.758823 
1 1 1 19 2  17 o 10.77659 3.150318  0.5056227      1.123501  -0.8985882E-01 1.659190  1.009863       1.526796  10.00929 4.375415  11.54389 4.533624  -1.534604      6.300635 
1 1 1 19 2  18 o 14.62867 3.357870  2.499381       1.144424  1.859845       1.581542  3.202324       1.658090  13.01168 4.712679  16.24567 4.784539  -3.233991      6.715740 
1 1 1 19 2  19 o 10.55389 3.271358  0.3358508      1.364293  1.126908       1.647948  -1.387381      2.432267  11.26639 4.605009  9.841393 4.647689  1.424995       6.542716 
1 1 1 19 3  0  o 235.6384 3.039821  555.9722       14.32063  555.9722       14.32063  555.9722       14.32063  235.6384 3.039821  235.6384 3.039821  0.000000       0.000000 
1 1 1 19 3  1  o 29.96470 1.188363  8.454735       0.6906071 6.758414       0.8605344 11.52415       1.157556  25.99075 1.655463  33.93865 1.705366  -7.947895      2.376727 
1 1 1 19 3  2  o 125.5701 1.351012  155.7104       3.305364  166.7247       5.393508  149.0855       4.182915  129.0716 2.089348  122.0686 1.713346  7.002998       2.702023 
1 1 1 19 3  3  o 107.5158 1.140848  115.5613       2.355249  115.3265       2.942955  115.9797       3.928044  107.3713 1.370457  107.6604 1.824276  -0.2890701     2.281696 
1 1 1 19 3  4  o 93.88313 1.097227  87.97073       2.011974  87.19680       2.575725  89.18208       3.222409  93.35991 1.379460  94.40636 1.706669  -1.046455      2.194454 
1 1 1 19 3  5  o 46.80284 0.8206098 21.91399       0.7664042 21.93497       1.049468  21.89002       1.121870  46.82738 1.120571  46.77831 1.199134  0.4906845E-01  1.641220 
1 1 1 19 3  6  o 95.21568 1.034553  90.62972       1.969043  93.31680       2.842540  88.15089       2.730153  96.57088 1.471737  93.86048 1.454368  2.710403       2.069105 
1 1 1 19 3  7  o 140.4655 1.486097  197.6795       4.128458  198.1310       5.450805  197.0720       6.322805  140.6695 1.937451  140.2616 2.253933  0.4079285      2.972193 
1 1 1 19 3  8  o 27.28424 1.235719  7.528325       0.6666303 6.826622       0.9912934 8.107653       0.9007172 26.10888 1.898383  28.45961 1.582449  -2.350727      2.471437 
1 1 1 19 3  9  o 108.9373 1.234958  119.1640       2.676873  115.5618       3.958097  122.2003       3.633977  107.4066 1.842576  110.4679 1.644810  -3.061325      2.469917 
1 1 1 19 3  10 o 70.79532 1.027497  50.12271       1.453905  52.63853       2.092732  47.77551       2.021388  72.51119 1.443041  69.07945 1.463089  3.431740       2.054994 
1 1 1 19 3  11 o 53.68554 1.197016  28.91982       1.276764  29.29343       1.716149  28.45671       1.910717  54.08038 1.586665  53.29071 1.792730  0.7896652      2.394031 
1 1 1 19 3  12 o 47.87034 1.197689  22.99384       1.144871  21.53810       1.620772  24.44357       1.617416  46.35287 1.748298  49.38781 1.637465  -3.034946      2.395378 
1 1 1 19 3  13 o 86.06647 1.289739  74.27011       2.217953  76.47807       3.223019  72.28391       3.056889  87.27579 1.846457  84.85715 1.801197  2.418648       2.579479 
1 1 1 19 3  14 o 13.52863 3.906701  1.019978       1.154210  0.9977177      3.508479  1.022679       1.222242  15.90110 6.632199  11.15616 4.130763  4.744933       7.813403 
1 1 1 19 3  15 o 27.38936 1.835429  7.647283       0.9983936 6.602409       1.408520  8.702370       1.415388  25.47361 2.764666  29.30512 2.414917  -3.831511      3.670858 
1 1 1 19 3  16 o 22.18155 2.396814  5.094684       1.060293  5.613535       1.565102  4.654562       1.441476  23.22482 3.369460  21.13828 3.409634  2.086531       4.793627 
1 1 1 19 3  17 o 13.72054 3.307299  1.903895       1.114656  2.664531       1.620863  1.221414       1.535334  15.45070 4.769789  11.99039 4.582795  3.460318       6.614597 
1 1 1 19 3  18 o 19.32623 3.376174  5.567474       1.483567  0.7572352      3.093332  7.004444       1.690701  13.26450 5.874275  25.38797 3.329730  -12.12347      6.752348 
1 1 1 19 3  19 o 15.32393 3.533279  3.098964       1.268644  3.570889       1.684571  2.480605       1.928293  16.63901 4.797828  14.00886 5.188169  2.630151       7.066558 
1 1 1 19 4  0  o 175.5682 3.257181  308.8458       11.42836  308.8458       11.42836  308.8458       11.42836  175.5682 3.257181  175.5682 3.257181  0.000000       0.000000 
1 1 1 19 4  1  o 187.6745 1.793482  353.3982       6.540002  355.9540       8.331612  349.2954       10.55616  188.5862 2.208967  186.7628 2.826089  1.823425       3.586965 
1 1 1 19 4  2  o 167.5013 1.569427  280.7625       5.256966  284.1279       7.507223  277.5244       7.363798  168.4854 2.227856  166.5171 2.211124  1.968307       3.138855 
1 1 1 19 4  3  o 65.26904 0.9381902 42.47466       1.165178  42.16381       1.438259  43.06826       1.987513  64.92606 1.107613  65.61204 1.514595  -0.6859818     1.876380 
1 1 1 19 4  4  o 7.020522 2.155942  -0.8688856E-01 0.5412757 0.1292971      0.6474217 -0.5888714     0.9865480 6.952976 2.871235  7.088068 3.216886  -0.1350923     4.311884 
1 1 1 19 4  5  o 73.55057 1.010281  54.08170       1.474526  53.78617       1.963660  54.46378       2.232750  73.32264 1.339054  73.77849 1.513144  -0.4558487     2.020562 
1 1 1 19 4  6  o 83.15170 0.9537034 69.17841       1.586012  69.05206       2.235367  69.30647       2.250631  83.07536 1.345385  83.22804 1.352087  -0.1526871     1.907407 
1 1 1 19 4  7  o 28.36062 1.104719  8.037096       0.6230502 8.169326       0.9356738 7.931759       0.8351259 28.56867 1.637588  28.15257 1.483214  0.4160938      2.209438 
1 1 1 19 4  8  f 37.45578 1.182532  13.81879       0.8580441 13.18224       1.075066  14.93587       1.424179  36.29122 1.481166  38.62033 1.843820  -2.329113      2.365063 
1 1 1 19 4  9  o 82.59082 1.270129  69.85003       1.995622  63.12305       3.299530  73.73019       2.505923  79.36221 2.078779  85.81944 1.459997  -6.457230      2.540259 
1 1 1 19 4  10 o 114.5291 1.511205  131.0552       3.249292  130.2004       3.956771  132.8253       5.694082  114.0080 1.735304  115.0501 2.474609  -1.042107      3.022411 
1 1 1 19 4  11 o 98.79910 1.160853  97.78982       2.293550  96.22008       3.247594  99.35180       3.239561  98.00644 1.656827  99.59175 1.626420  -1.585312      2.321706 
1 1 1 19 4  12 o 76.27060 1.156172  58.32858       1.755904  57.96755       2.603899  58.62966       2.377907  76.04610 1.712053  76.49511 1.554287  -0.4490128     2.312343 
1 1 1 19 4  13 o 18.23305 3.410941  3.783232       1.171058  4.204205       1.310974  2.120836       2.605161  20.37825 3.216603  16.08784 6.015940  4.290403       6.821882 
1 1 1 19 4  14 o 29.88412 4.524236  14.44238       1.481269  2.178741       6.320451  15.15511       1.523705  20.97397 8.832792  38.79427 1.963827  -17.82030      9.048471 
1 1 1 19 4  15 o 29.21542 1.743650  8.686928       1.014480  9.450187       1.420340  7.892023       1.449487  30.55286 2.324399  27.87798 2.599699  2.674873       3.487300 
1 1 1 19 4  16 o 11.61489 2.964620  1.042034       0.9757109 -0.1815520     1.428757  2.111372       1.335669  9.235768 4.048568  13.99400 4.331856  -4.758235      5.929239 
1 1 1 19 4  17 o 24.80077 4.466440  7.146824       1.603753  7.111474       1.697209  7.441553       4.900611  26.06274 3.256006  23.53881 8.318339  2.523933       8.932880 
1 1 1 19 4  18 o 15.55806 3.408809  2.943328       1.165461  2.798249       1.575336  3.118745       1.732236  15.20390 4.704091  15.91221 4.934719  -0.7083111     6.817618 
1 1 1 19 4  19 o 9.908182 3.120852  -0.5079741E-01 1.261901  -0.7695395     1.709939  0.8087752      1.869973  8.752672 4.064336  11.06369 4.737092  -2.311021      6.241704 
1 1 1 19 5  0  o 164.5641 2.528411  271.0411       7.169077  270.5896       8.259918  272.4197       14.43409  164.3923 2.513573  164.7359 4.387870  0.000000       0.000000 
1 1 1 19 5  1  o 199.9638 1.896278  402.8760       7.416679  412.9828       9.605038  387.9510       11.67206  203.1180 2.364398  196.8097 2.965317  6.308334       3.792557 
1 1 1 19 5  2  o 76.95303 1.085176  59.27033       1.668798  62.12738       2.363039  56.42777       2.357046  78.80464 1.499302  75.10142 1.569242  3.703224       2.170352 
1 1 1 19 5  3  f 100.2895 1.135582  100.5298       2.226451  100.1537       2.858646  101.1097       3.549754  100.0566 1.428514  100.5223 1.765654  -0.4657211     2.271165 
1 1 1 19 5  4  o 111.4979 1.359335  125.3371       2.858839  127.2189       3.516276  121.6676       4.910225  112.7584 1.559208  110.2374 2.227114  2.521034       2.718669 
1 1 1 19 5  5  o 122.9545 1.209403  151.2485       2.973460  153.2036       4.255991  149.3841       4.156005  123.7301 1.719869  122.1790 1.700786  1.551094       2.418806 
1 1 1 19 5  6  o 117.1555 1.182588  137.3684       2.770902  138.1900       3.929230  136.5556       3.908148  117.5040 1.671956  116.8070 1.672909  0.6969910      2.365177 
1 1 1 19 5  7  o 67.28176 0.8990558 45.26694       1.208200  45.81781       1.759081  44.77501       1.662328  67.66812 1.299785  66.89540 1.242483  0.7727203      1.798112 
1 1 1 19 5  8  o 45.70589 1.866368  19.20577       1.069148  23.27827       3.367082  18.74912       1.127498  48.12661 3.498150  43.28516 1.302407  4.841450       3.732736 
1 1 1 19 5  9  o 41.78326 1.006846  17.11426       0.8321089 20.11103       1.298633  15.02686       1.083837  44.82135 1.448677  38.74517 1.398674  6.076180       2.013692 
1 1 1 19 5  10 o 82.51874 1.626369  62.74290       2.040055  77.14884       5.113572  60.01604       2.224771  87.61459 2.918220  77.42288 1.436766  10.19170       3.252738 
1 1 1 19 5  11 o 49.73223 1.082987  24.75726       1.070509  24.88228       1.607740  24.65768       1.434830  49.84093 1.612871  49.62353 1.445716  0.2173996      2.165975 
1 1 1 19 5  12 o 9.238595 2.617076  0.2467306      0.7956614 -0.7860807     1.247478  0.9550310      1.033073  7.879533 3.587049  10.59766 3.811749  -2.718124      5.234152 
1 1 1 19 5  13 o 52.33765 1.195660  27.33824       1.237774  28.47839       1.913535  26.51796       1.623063  53.25890 1.796447  51.41639 1.578351  1.842506       2.391321 
1 1 1 19 5  14 o 39.64428 1.373410  15.70292       1.084099  17.15765       1.629975  14.54893       1.451750  41.27335 1.974610  38.01520 1.909433  3.258156       2.746820 
1 1 1 19 5  15 o 14.24188 4.034825  0.3301583      1.159765  3.930870       3.607183  -0.8496778E-01 1.224797  19.69222 7.118722  8.791533 3.800399  10.90069       8.069650 
1 1 1 19 5  16 f 10.91009 2.960345  0.8003277      0.9663110 -0.1767930     1.450896  1.579257       1.295422  9.306976 4.079799  12.51321 4.290667  -3.206232      5.920691 
1 1 1 19 5  17 o 21.08382 2.921842  4.882265       1.205956  5.710054       1.717256  4.076801       1.693942  23.18331 3.703648  18.98433 4.520137  4.198982       5.843685 
1 1 1 19 5  18 o 23.14048 2.825494  5.912013       1.261163  7.487741       1.997138  4.866884       1.626494  25.84035 3.864379  20.44061 4.123135  5.399736       5.650988 
1 1 1 19 5  19 o 13.08857 3.445033  1.884886       1.271249  0.7593957      1.743695  3.161828       1.857314  10.76571 4.590773  15.41143 5.137881  -4.645715      6.890067 
1 1 1 19 6  0  f 327.9262 4.899997  1073.630       27.48169  1066.366       31.51682  1096.676       56.13533  326.1006 4.834757  329.7518 8.524377  0.000000       0.000000 
1 1 1 19 6  1  o 161.9153 1.872974  260.4937       5.664484  256.9662       6.853466  268.0982       10.06274  160.2347 2.138571  163.5957 3.075490  -3.361008      3.745947 
1 1 1 19 6  2  o 127.7697 1.340559  163.8615       3.397593  167.5433       4.552629  159.2331       5.104419  129.4007 1.759121  126.1388 2.023334  3.261864       2.681117 
1 1 1 19 6  3  f 66.75672 1.000265  44.94818       1.220168  45.49389       1.459573  43.68178       2.223476  67.44087 1.082113  66.07257 1.682602  1.368301       2.000529 
1 1 1 19 6  4  o 10.86629 2.425663  1.010973       0.5344664 0.8080937      0.6202410 1.596099       1.053333  9.141014 2.969078  12.59156 3.836656  -3.450541      4.851325 
1 1 1 19 6  5  f 128.9937 1.385669  166.5771       3.526094  166.6910       4.621786  166.4185       5.454279  129.0568 1.790602  128.9307 2.115198  0.1260834      2.771339 
1 1 1 19 6  6  o 64.49951 0.8799967 41.56012       1.134267  40.07283       1.566166  43.20076       1.644921  63.28790 1.237335  65.71112 1.251631  -2.423218      1.759993 
1 1 1 19 6  7  o 139.6967 1.483996  196.0409       4.106737  191.1975       6.211657  199.8018       5.473694  138.1423 2.248283  141.2511 1.937576  -3.108810      2.967992 
1 1 1 19 6  8  o 110.1934 1.157611  121.5658       2.551166  121.0132       3.614413  122.1144       3.601409  109.9434 1.643761  110.4435 1.630431  -0.5000916     2.315223 
1 1 1 19 6  9  o 71.35390 1.088147  51.10369       1.542984  52.20961       2.081132  49.75367       2.299372  72.21858 1.440856  70.48921 1.631010  1.729370       2.176295 
1 1 1 19 6  10 f 124.3050 1.299468  154.8274       3.230299  151.9283       4.555357  157.7598       4.581420  123.1329 1.849772  125.4771 1.825600  -2.344200      2.598937 
1 1 1 19 6  11 o 88.44358 1.110228  78.28464       1.961062  79.45300       2.859483  77.24713       2.694579  89.06296 1.605315  87.82420 1.534076  1.238754       2.220456 
1 1 1 19 6  12 o 47.36935 1.161160  22.49239       1.085108  22.51427       1.678924  22.47669       1.422023  47.37929 1.771791  47.35940 1.501311  0.1988983E-01  2.322321 
1 1 1 19 6  13 o 39.45493 2.208636  15.90030       1.234858  15.57319       3.189709  15.95797       1.339293  39.03638 4.085560  39.87348 1.679429  -0.8371048     4.417271 
1 1 1 19 6  14 f 44.94018 3.057745  22.70008       1.744767  23.31837       1.870349  18.55416       4.843242  48.11702 1.943542  41.76334 5.798437  6.353683       6.115490 
1 1 1 19 6  15 o 65.27982 1.278906  43.03957       1.665579  41.15303       2.407055  44.77267       2.307093  63.88294 1.883958  66.67669 1.730059  -2.793747      2.557812 
1 1 1 19 6  16 o 14.50517 3.116914  2.271651       1.001124  1.721371       1.402132  2.843928       1.429882  12.99958 4.463267  16.01076 4.351995  -3.011176      6.233829 
1 1 1 19 6  17 o 30.03486 4.116234  13.41592       1.742069  6.546521       4.349256  14.72863       1.901247  22.25420 7.839267  37.81552 2.513845  -15.56132      8.232468 
1 1 1 19 6  18 o 11.48035 3.152732  1.008683       1.110557  2.130827       1.582519  -0.8018334E-01 1.558877  13.55956 4.733325  9.401152 4.165875  4.158404       6.305464 
1 1 1 19 6  19 o 12.26044 3.471898  1.607414       1.289965  1.627131       1.740619  1.583392       1.921306  12.21687 4.827098  12.30402 4.991536  -0.8714294E-01 6.943796 
1 1 1 19 7  0  o 245.0449 3.699086  590.1346       15.22607  579.7223       17.27554  626.3735       32.22895  240.5495 3.592643  249.5402 6.467291  0.000000       0.000000 
1 1 1 19 7  1  o 192.9284 2.105285  374.2528       7.373323  376.2365       8.764114  369.4478       13.64027  193.8748 2.260251  191.9820 3.552487  1.892822       4.210569 
1 1 1 19 7  2  o 54.84391 0.9957730 30.32792       1.027024  30.80287       1.259646  29.38614       1.773790  55.49324 1.134954  54.19459 1.636501  1.298649       1.991546 
1 1 1 19 7  3  o 129.8499 1.306016  169.7420       3.290275  173.0015       4.195261  164.5331       5.303454  131.4919 1.595254  128.2080 2.068301  3.283936       2.612031 
1 1 1 19 7  4  o 66.84998 1.169354  44.55917       1.543098  43.75094       2.017011  45.69983       2.396187  66.12510 1.525148  67.57487 1.772987  -1.449768      2.338709 
1 1 1 19 7  5  o 15.42935 2.174375  2.426744       0.5745023 2.419974       0.6619198 2.447418       1.156684  15.54689 2.128786  15.31181 3.792084  0.2350731      4.348750 
1 1 1 19 7  6  o 114.5608 1.328607  131.3548       3.040085  132.0616       4.420096  130.7204       4.187950  114.8500 1.924291  114.2716 1.832454  0.5784073      2.657213 
1 1 1 19 7  7  o 76.74476 0.9327430 58.85102       1.430240  60.81535       2.079978  57.08921       1.969842  77.95715 1.334052  75.53236 1.303972  2.424789       1.865486 
1 1 1 19 7  8  o 35.81392 1.329201  12.85699       0.8844616 12.87511       1.069071  12.81769       1.574522  35.86430 1.490438  35.76353 2.201295  0.1007729      2.658403 
1 1 1 19 7  9  f 32.69931 1.187093  10.80661       0.7681430 9.844019       1.140190  11.60658       1.039426  31.34969 1.818502  34.04893 1.526371  -2.699238      2.374185 
1 1 1 19 7  10 o 65.80812 1.218097  43.13354       1.546713  42.45335       1.939040  44.32344       2.564629  65.11352 1.488969  66.50272 1.928214  -1.389198      2.436193 
1 1 1 19 7  11 o 80.50903 1.222947  64.93307       1.918432  65.00099       3.083284  64.89017       2.450558  80.52542 1.914479  80.49264 1.522225  0.3278351E-01  2.445894 
1 1 1 19 7  12 o 69.02681 1.141946  47.26676       1.558954  51.10444       2.426151  44.56790       2.034569  71.37730 1.699526  66.67632 1.525706  4.700981       2.283893 
1 1 1 19 7  13 o 30.50613 1.527030  9.272397       0.9072747 9.787281       1.477330  8.960615       1.149608  31.15804 2.370705  29.85423 1.925369  1.303808       3.054060 
1 1 1 19 7  14 o 8.387868 2.600066  -0.6163505     0.8582260 0.4580649      1.336064  -1.371096      1.119803  10.19795 4.153710  6.577786 3.128589  3.620164       5.200132 
1 1 1 19 7  15 o 13.24904 3.099136  1.651778       0.9504811 2.407443       1.522080  1.168744       1.216919  15.05015 4.617301  11.44794 4.135108  3.602214       6.198273 
1 1 1 19 7  16 o 26.36446 2.073243  7.232422       1.085778  6.551914       1.573741  7.850616       1.499960  25.11161 3.133494  27.61730 2.715616  -2.505695      4.146487 
1 1 1 19 7  17 o 9.315786 2.920611  -0.8840228     1.124072  0.7931722      1.741273  -2.082331      1.471836  11.52162 4.725512  7.109957 3.433571  4.411658       5.841221 
1 1 1 19 7  18 o 17.83850 3.161361  3.790104       1.121982  4.174698       1.683990  3.483098       1.504569  18.60672 4.555588  17.07029 4.384453  1.536430       6.322722 
1 1 1 19 7  19 o 9.675320 3.093127  -0.1619565     1.288836  0.2622375      1.735660  -0.6833553     1.924276  10.02139 4.423942  9.329255 4.324175  0.6921301      6.186255 
1 1 1 19 8  0  o 87.17787 1.799380  75.01540       2.941678  72.77478       3.566023  79.78744       5.204190  85.21274 2.095234  89.14301 2.925931  0.000000       0.000000 
1 1 1 19 8  1  o 45.63922 1.000043  20.21761       0.8932888 18.03705       1.130596  23.84051       1.457307  42.46254 1.331286  48.81590 1.492656  -6.353359      2.000086 
1 1 1 19 8  2  o 142.9678 1.559694  204.5180       3.860347  204.4234       4.456234  204.8023       7.727511  142.9392 1.558787  142.9965 2.701993  -0.5728149E-01 3.119388 
1 1 1 19 8  3  o 105.8591 1.264918  112.6264       2.431301  113.2944       2.890636  111.0112       4.495031  106.4156 1.358183  105.3026 2.134340  1.112968       2.529836 
1 1 1 19 8  4  o 85.33115 1.088955  71.69900       1.802972  68.34055       2.264229  77.51842       2.980508  82.64909 1.369785  88.01322 1.693216  -5.364136      2.177910 
1 1 1 19 8  5  o 66.77032 1.517885  45.29854       1.919542  46.78576       2.382674  42.54829       3.240141  68.37000 1.742485  65.17065 2.485890  3.199348       3.035770 
1 1 1 19 8  6  o 51.13904 1.053234  26.35071       1.028974  25.55692       1.720470  26.79277       1.283908  50.52956 1.702439  51.74852 1.240527  -1.218960      2.106468 
1 1 1 19 8  7  o 48.73166 0.8973516 23.73810       0.8695875 23.99157       1.304512  23.53540       1.166581  48.96395 1.332115  48.49937 1.202676  0.4645729      1.794703 
1 1 1 19 8  8  o 86.03659 1.067215  74.18398       1.831072  72.96886       2.681741  75.24524       2.506215  85.37200 1.570621  86.70118 1.445318  -1.329178      2.134430 
1 1 1 19 8  9  o 37.84149 1.092524  14.36382       0.8189484 14.13256       1.242045  14.54169       1.089270  37.56834 1.653048  38.11464 1.428940  -0.5463028     2.185049 
1 1 1 19 8  10 o 94.02640 1.131132  88.52319       2.126891  86.82481       2.985130  90.27432       3.031154  93.11030 1.603008  94.94249 1.596311  -1.832191      2.262265 
1 1 1 19 8  11 o 98.41296 1.181565  97.02321       2.322817  97.49129       3.372556  96.60078       3.203850  98.63410 1.709630  98.19181 1.631424  0.4422913      2.363129 
1 1 1 19 8  12 o 35.16673 2.295322  13.46706       1.122348  11.21755       2.840747  13.88315       1.221746  33.13290 4.286898  37.20056 1.642107  -4.067657      4.590643 
1 1 1 19 8  13 o 40.65902 1.257884  16.42108       1.007245  17.70902       1.591985  15.56136       1.300680  41.95828 1.897105  39.35976 1.652296  2.598518       2.515769 
1 1 1 19 8  14 o 25.55433 1.919748  6.844667       0.9377716 5.742205       1.493543  7.562164       1.204886  23.73704 3.146018  27.37161 2.200978  -3.634567      3.839496 
1 1 1 19 8  15 o 55.38932 1.283947  30.94635       1.410273  30.99758       2.138421  30.90693       1.876084  55.39823 1.930045  55.38042 1.693815  0.1781082E-01  2.567894 
1 1 1 19 8  16 o 17.95758 3.015061  3.691929       1.084107  2.621771       1.617036  4.565655       1.461112  15.38414 4.767175  20.53103 3.692753  -5.146890      6.030123 
1 1 1 19 8  17 o 19.28694 3.253920  4.285542       1.239249  3.998157       1.752669  4.572856       1.752455  18.57542 4.709227  19.99846 4.491676  -1.423037      6.507839 
1 1 1 19 8  18 o 14.09385 3.161489  2.421569       1.039799  1.606727       1.641636  2.967485       1.343702  12.39809 4.738740  15.78962 4.186215  -3.391527      6.322978 
1 1 1 19 9  0  o 56.16834 1.970662  31.63593       2.195523  35.07474       3.235430  28.70090       2.989062  59.00821 2.754359  53.32848 2.819140  0.000000       0.000000 
1 1 1 19 9  1  o 26.30354 1.505292  6.904608       0.7906740 6.514909       1.083241  7.348981       1.156737  25.51167 2.123032  27.09542 2.134562  -1.583752      3.010584 
1 1 1 19 9  2  o 138.6602 1.548857  195.1209       3.967161  199.5589       4.798918  185.5413       7.050539  141.2164 1.699136  136.1040 2.590129  5.112396       3.097714 
1 1 1 19 9  3  o 80.17386 1.961251  64.34089       3.144821  64.34089       3.144821  ?              ?         80.17386 1.961251  ?        ?         ?              ?        
1 1 1 19 9  4  o 132.9037 1.399399  177.1368       3.682698  179.2043       4.891400  174.4312       5.595583  133.8104 1.827736  131.9970 2.119587  1.813370       2.798797 
1 1 1 19 9  5  o 34.84831 1.251675  12.16651       0.8679515 12.26481       1.172533  12.04735       1.290928  35.00594 1.674763  34.69069 1.860627  0.3152504      2.503350 
1 1 1 19 9  6  o 60.01022 1.263681  36.29976       1.497873  37.81688       1.993163  34.33116       2.270443  61.46673 1.621335  58.55370 1.938770  2.913025       2.527361 
1 1 1 19 9  7  f 56.48590 1.612688  34.66323       1.436255  36.61803       1.623829  27.63798       3.078358  60.49087 1.342210  52.48092 2.932836  8.009949       3.225376 
1 1 1 19 9  8  o 74.08393 0.9555559 54.94244       1.415226  54.65905       2.028365  55.21128       1.975544  73.89668 1.372433  74.27119 1.329953  -0.3745117     1.911112 
1 1 1 19 9  9  o 84.66587 1.070976  71.77844       1.812292  72.13142       2.520735  71.40079       2.607396  84.88326 1.484825  84.44849 1.543779  0.4347687      2.141952 
1 1 1 19 9  10 o 113.0793 1.214454  128.0515       2.745422  129.4616       3.949353  126.7329       3.819145  113.6793 1.737060  112.4794 1.697709  1.199890       2.428908 
1 1 1 19 9  11 o 67.50264 1.317957  45.48270       1.719451  44.89565       2.162205  46.49260       2.835939  66.93568 1.615136  68.06960 2.083117  -1.133911      2.635914 
1 1 1 19 9  12 o 52.72315 1.200428  28.20943       1.237754  26.28007       1.929080  29.55956       1.613729  51.15172 1.885646  54.29459 1.486087  -3.142864      2.400856 
1 1 1 19 9  13 o 8.568227 2.637849  -0.1702565     0.8178247 -0.7242339E-02 1.348506  -0.2650954     1.028570  9.387824 4.021240  7.748629 3.415058  1.639195       5.275698 
1 1 1 19 9  14 o 10.15420 2.820418  0.6242099      0.8311729 0.8507044      1.281999  0.4599632      1.091710  10.87110 4.178179  9.437296 3.789705  1.433803       5.640837 
1 1 1 19 9  15 o 20.26181 3.773481  4.211484       1.325039  3.928450       1.484032  5.324121       2.942393  19.03187 4.022969  21.49175 6.385324  -2.459877      7.546962 
1 1 1 19 9  16 f 36.49921 3.824579  19.31540       1.705530  9.390279       4.105125  21.38597       1.875012  27.15530 7.370716  45.84312 2.045031  -18.68782      7.649157 
1 1 1 19 9  17 o 16.79447 3.334157  3.312063       1.209417  2.274878       1.756418  4.247196       1.667770  14.35375 4.988904  19.23519 4.424617  -4.881440      6.668314 
1 1 1 19 9  18 o 11.49819 3.222860  1.200126       1.129899  0.5378245      1.586028  1.882669       1.610082  10.22267 4.369346  12.77371 4.738790  -2.551044      6.445721 
1 1 1 19 10 0  o 44.39826 2.123085  20.49034       1.787370  21.95632       2.278993  18.14762       2.880969  46.64769 2.457177  42.14883 3.462983  0.000000       0.000000 
1 1 1 19 10 1  o 119.1030 1.281133  141.7073       3.010199  140.4007       3.936373  143.5475       4.671537  118.4506 1.661609  119.7553 1.950451  -1.304726      2.562265 
1 1 1 19 10 2  o 66.35744 1.841339  44.07085       2.443731  44.07085       2.443731  ?              ?         66.35744 1.841339  ?        ?         ?              ?        
1 1 1 19 10 3  o 107.0908 1.265301  114.8367       2.436878  114.9156       2.874987  114.6356       4.592562  107.1748 1.341261  107.0069 2.145918  0.1678543      2.530602 
1 1 1 19 10 4  o 101.0905 1.108656  102.7487       2.143984  103.9561       2.675937  100.5839       3.582952  101.9343 1.312579  100.2467 1.787067  1.687592       2.217313 
1 1 1 19 10 5  o 34.52114 1.036390  12.32927       0.6595879 13.05469       0.8049356 10.84665       1.150751  36.12411 1.114125  32.91817 1.747897  3.205944       2.072780 
1 1 1 19 10 6  f 38.16101 2.623420  13.52959       1.015541  13.36211       1.049671  15.98004       4.015144  36.53984 1.436338  39.78218 5.046411  -3.242332      5.246840 
1 1 1 19 10 7  o 72.01984 1.139740  49.86363       1.589088  44.34686       1.971291  60.10105       2.685366  66.56313 1.480768  77.47655 1.733018  -10.91342      2.279479 
1 1 1 19 10 8  o 44.40285 0.9720477 19.85451       0.8477134 19.07510       1.316624  20.40639       1.107907  43.64965 1.508172  45.15606 1.226754  -1.506409      1.944095 
1 1 1 19 10 9  o 65.34343 0.9770964 42.71454       1.272071  43.06044       1.886564  42.42616       1.722561  65.58297 1.438304  65.10388 1.322933  0.4790878      1.954193 
1 1 1 19 10 10 o 84.99884 1.082565  71.98656       1.832726  76.23902       2.745964  68.57064       2.461103  87.24746 1.573664  82.75022 1.487067  4.497238       2.165130 
1 1 1 19 10 11 o 72.45949 1.366268  51.92017       1.770431  54.31444       3.404810  51.03291       2.072670  73.54154 2.314889  71.37743 1.451909  2.164116       2.732535 
1 1 1 19 10 12 o 48.84817 1.233258  23.54626       1.159532  25.40920       1.954389  22.53430       1.440442  50.29242 1.943026  47.40393 1.519327  2.888489       2.466517 
1 1 1 19 10 13 o 33.27272 1.480696  11.10942       0.9660129 11.43738       1.534490  10.89412       1.243302  33.65175 2.279956  32.89369 1.889880  0.7580566      2.961393 
1 1 1 19 10 14 o 25.39407 1.903709  6.862517       0.9117348 5.402194       1.461076  7.793797       1.166779  22.99948 3.176324  27.78866 2.099380  -4.789181      3.807418 
1 1 1 19 10 15 o 30.77332 1.715363  9.756206       1.035284  9.083287       1.597162  10.24382       1.359590  29.78283 2.681346  31.76380 2.140156  -1.980972      3.430727 
1 1 1 19 10 16 o 18.79830 3.091786  3.838785       1.118564  4.559810       1.814160  3.396559       1.420766  20.11286 4.606721  17.48374 4.124887  2.629116       6.183572 
1 1 1 19 10 17 o 36.89552 1.926034  14.09490       1.395411  10.78569       1.885246  18.10466       2.075225  32.01331 2.944472  41.77772 2.483651  -9.764404      3.852069 
1 1 1 19 10 18 o 11.71807 3.265525  1.428593       1.135488  1.769477       1.577850  1.062416       1.635339  12.36589 4.669224  11.07026 4.566504  1.295630       6.531049 
1 1 1 19 11 0  o 178.5515 2.905730  313.9821       9.562693  304.8412       11.41355  335.5121       17.51662  174.3869 3.275058  182.7161 4.800737  0.000000       0.000000 
1 1 1 19 11 1  o 22.60809 2.399978  6.166967       0.9066166 2.807760       1.455432  8.296915       1.158932  16.42650 4.357567  28.78968 2.012756  -12.36318      4.799956 
1 1 1 19 11 2  o 79.79593 1.317422  64.25637       1.693439  64.62419       1.900524  62.83908       3.730628  80.37524 1.182282  79.21661 2.354701  1.158623       2.634845 
1 1 1 19 11 3  o 18.12141 3.216974  3.729878       0.5494896 3.792167       0.5601468 2.139486       2.830412  19.46820 1.438620  16.77463 6.271050  2.693567       6.433949 
1 1 1 19 11 4  o 64.03728 1.330124  41.49406       1.354209  41.78553       1.513691  40.32540       3.030989  64.62807 1.171079  63.44650 2.388618  1.181568       2.660249 
1 1 1 19 11 5  o 94.39432 1.087131  88.87511       1.933072  88.29051       2.361442  90.06257       3.365571  93.93790 1.256917  94.85075 1.774140  -0.9128494     2.174262 
1 1 1 19 11 6  o 63.13799 1.143696  40.22906       1.328727  40.74483       1.598133  39.07421       2.391357  63.81188 1.252222  62.46411 1.914185  1.347775       2.287393 
1 1 1 19 11 7  o 87.75728 1.260534  77.06567       2.211473  79.05085       3.185075  75.21783       3.072929  88.84698 1.792450  86.66757 1.772825  2.179413       2.521068 
1 1 1 19 11 8  o 38.58247 1.109398  14.94846       0.7693965 14.80336       1.448165  15.00553       0.9081751 38.44122 1.883610  38.72372 1.172634  -0.2825050     2.218796 
1 1 1 19 11 9  o 38.55090 1.036357  14.40597       0.7654612 16.50846       1.318914  13.33809       0.9399645 40.59855 1.624337  36.50324 1.287508  4.095306       2.072715 
1 1 1 19 11 10 o 121.7908 1.288613  148.4263       3.135193  152.9542       4.568141  144.3942       4.310714  123.5405 1.848844  120.0412 1.795515  3.499290       2.577227 
1 1 1 19 11 11 o 15.75382 2.568903  2.541668       0.7393101 2.735113       1.366600  2.461629       0.8790509 16.12548 4.197267  15.38217 2.963107  0.7433119      5.137806 
1 1 1 19 11 12 o 26.20604 2.698059  7.186252       1.226912  7.320845       1.452457  6.850992       2.292366  26.94164 2.695562  25.47045 4.674616  1.471189       5.396118 
1 1 1 19 11 13 o 44.57264 1.279874  19.63535       1.114144  21.56949       1.813816  18.46340       1.411903  46.28175 1.959536  42.86353 1.646975  3.418224       2.559748 
1 1 1 19 11 14 o 28.31867 1.645660  8.209296       0.9035177 7.721057       1.444996  8.522719       1.157754  27.57365 2.620249  29.06368 1.991753  -1.490025      3.291319 
1 1 1 19 11 15 o 24.65321 3.637655  7.774263       1.194087  5.183605       3.365726  8.147296       1.277166  21.01095 6.916417  28.29546 2.256839  -7.284510      7.275311 
1 1 1 19 11 16 o 11.95700 3.285310  0.9930007      1.174111  0.1303010      1.660153  1.856305       1.660735  10.33802 4.446118  13.57597 4.837881  -3.237954      6.570621 
1 1 1 19 11 17 o 14.14397 3.365968  2.206781       1.158546  1.467737       1.623200  2.974231       1.654100  12.39281 4.719231  15.89513 4.800814  -3.502318      6.731936 
1 1 1 19 11 18 o 16.36366 3.163442  3.208987       1.027796  2.883794       1.272090  3.820399       1.744274  15.46575 4.060699  17.26158 4.851823  -1.795822      6.326884 
1 1 1 19 12 0  o 138.3568 2.189113  187.1995       5.099750  183.2851       5.787557  200.7944       10.78576  135.2937 2.140085  141.4200 3.819542  0.000000       0.000000 
1 1 1 19 12 1  o 69.45506 0.9181589 48.25822       1.274355  48.20906       1.766111  48.31162       1.840616  69.41875 1.272071  69.49137 1.324349  -0.7262421E-01 1.836318 
1 1 1 19 12 2  o 46.63296 1.093497  21.62090       0.8474019 21.51114       0.9594272 22.01027       1.807112  46.37361 1.034454  46.89230 1.926875  -0.5186882     2.186994 
1 1 1 19 12 3  o 179.6327 2.161947  322.1036       7.564157  317.2186       9.622784  330.0033       12.23695  177.9127 2.704356  181.3528 3.373797  -3.440125      4.323893 
1 1 1 19 12 4  o 81.89732 1.048949  67.09537       1.718122  67.09537       1.718122  ?              ?         81.89732 1.048949  ?        ?         ?              ?        
1 1 1 19 12 5  o 71.60736 1.000758  51.29994       1.319216  51.27738       1.581830  51.35147       2.390779  71.59195 1.104754  71.62278 1.669007  -0.3083038E-01 2.001516 
1 1 1 19 12 6  o 37.52655 1.230482  14.61290       0.7908889 15.13367       0.9170828 13.10156       1.562300  38.89109 1.179040  36.16201 2.160141  2.729088       2.460964 
1 1 1 19 12 7  o 9.259114 2.729570  0.5452702E-02  0.8423918 -0.4541202     1.090426  0.6857223      1.326659  7.747331 3.454354  10.77090 4.227252  -3.023567      5.459141 
1 1 1 19 12 8  o 88.38764 1.276145  79.39219       2.162617  82.53949       2.727945  74.06821       3.548017  90.80141 1.502149  85.97388 2.063427  4.827530       2.552290 
1 1 1 19 12 9  o 88.73017 1.208005  79.43363       2.091202  76.18764       3.311012  81.58778       2.697273  87.19344 1.898659  90.26691 1.494054  -3.073471      2.416010 
1 1 1 19 12 10 o 70.36099 1.303380  49.35614       1.638874  50.19827       3.134350  49.03927       1.922637  70.73716 2.215491  69.98483 1.373610  0.7523346      2.606761 
1 1 1 19 12 11 o 37.12312 1.274893  13.59384       0.8961381 14.53015       1.562882  13.13523       1.093807  38.04269 2.054116  36.20355 1.510635  1.839142       2.549786 
1 1 1 19 12 12 o 35.49997 1.352404  12.60026       0.9156055 12.85843       1.556072  12.46353       1.132385  35.75300 2.176142  35.24693 1.606359  0.5060654      2.704808 
1 1 1 19 12 13 o 46.27774 1.287992  21.36665       1.140388  22.15609       1.931597  20.94426       1.412909  46.88981 2.059719  45.66567 1.547014  1.224140       2.575984 
1 1 1 19 12 14 o 68.88279 1.208060  47.55072       1.643907  49.10853       2.548831  46.44114       2.151114  69.81211 1.825494  67.95347 1.582785  1.858643       2.416120 
1 1 1 19 12 15 o 43.53297 1.430423  18.83742       1.215762  20.97109       1.984891  17.55631       1.538036  45.41455 2.185303  41.65140 1.846320  3.763145       2.860847 
1 1 1 19 12 16 o 16.34239 3.863660  3.265799       1.562813  4.147136       1.667287  -3.112890      4.485442  19.24409 4.422153  13.44070 6.336878  5.803386       7.727319 
1 1 1 19 12 17 f 20.82981 3.045394  4.966496       1.250002  4.031064       1.742905  5.957280       1.793731  18.39802 4.715117  23.26159 3.855563  -4.863575      6.090787 
1 1 1 19 12 18 o 12.90289 4.853635  0.000000       0.000000  ?              ?         1.879808       1.700718  ?        ?         12.90289 4.853635  ?              ?        
1 1 1 19 13 0  o 232.5504 4.271777  544.4138       19.83440  551.3930       28.39562  537.7643       27.71686  233.9989 6.076544  231.1019 6.005659  0.000000       0.000000 
1 1 1 19 13 1  o 101.1066 1.158559  102.2518       2.313199  101.9874       3.037662  102.6169       3.568883  100.9570 1.504433  101.2562 1.762303  -0.2992020     2.317117 
1 1 1 19 13 2  o 176.4982 2.824494  316.6776       9.679830  329.6087       12.43766  296.8135       15.41540  181.2315 3.431427  171.7648 4.487357  9.466675       5.648988 
1 1 1 19 13 3  o 136.0568 1.532069  185.8504       3.763779  186.4656       4.455194  184.3169       7.034167  136.4948 1.632002  135.6188 2.593360  0.8759766      3.064138 
1 1 1 19 13 4  o 52.89516 0.8932872 27.98672       0.9450114 27.98672       0.9450114 ?              ?         52.89516 0.8932872 ?        ?         ?              ?        
1 1 1 19 13 5  o 74.68781 1.708739  55.67532       2.547040  60.07469       3.747178  51.89708       3.472592  77.41854 2.420078  71.95708 2.412961  5.461456       3.417478 
1 1 1 19 13 6  o 34.29927 1.519122  11.81073       1.039935  12.51689       1.458174  11.07979       1.483534  35.34732 2.062638  33.25122 2.230796  2.096104       3.038244 
1 1 1 19 13 7  o 16.15524 2.552898  3.050122       0.7938318 3.767821       0.9632022 1.530340       1.401642  19.38026 2.485008  12.93023 4.460257  6.450035       5.105796 
1 1 1 19 13 8  o 78.52748 1.011343  61.47245       1.578390  63.95265       2.388510  59.54974       2.103009  79.92387 1.494241  77.13109 1.363269  2.792778       2.022686 
1 1 1 19 13 9  o 109.2973 1.346827  118.5040       2.850429  124.4823       4.708453  115.0455       3.581244  111.4241 2.112852  107.1705 1.670816  4.253586       2.693653 
1 1 1 19 13 10 o 66.93350 1.041263  44.75325       1.379256  45.68977       2.119200  44.06501       1.816682  67.53204 1.569034  66.33496 1.369325  1.197075       2.082526 
1 1 1 19 13 11 o 39.74055 1.194595  15.59064       0.8967408 16.61642       1.570616  15.09453       1.092273  40.67446 1.930716  38.80665 1.407327  1.867813       2.389191 
1 1 1 19 13 12 o 64.09969 1.150055  41.18698       1.449553  41.58820       2.272473  40.91174       1.882193  64.34003 1.765986  63.85935 1.473702  0.4806862      2.300110 
1 1 1 19 13 13 o 15.92747 2.533957  2.782078       0.7827272 2.108082       1.292561  3.172354       0.9835762 14.17452 4.236364  17.68043 2.781540  -3.505907      5.067913 
1 1 1 19 13 14 o 60.27525 1.796892  36.69347       1.676049  37.17896       3.913049  36.58439       1.854804  60.23270 3.248276  60.31780 1.537526  -0.8509445E-01 3.593784 
1 1 1 19 13 15 o 58.47395 1.375647  34.71341       1.604653  34.07705       2.342282  35.27623       2.202781  57.93599 2.021440  59.01191 1.866387  -1.075924      2.751294 
1 1 1 19 13 16 o 11.83745 3.246546  1.115351       1.109170  1.448485       1.513051  0.7283697      1.630761  12.44112 4.598090  11.23378 4.584517  1.207341       6.493091 
1 1 1 19 13 17 o 14.80169 3.562594  1.786775       1.372216  4.957879       2.306572  0.4962049E-01  1.707187  19.60613 5.601463  9.997254 4.403625  9.608874       7.125188 
1 1 1 19 13 18 o 14.81668 6.282499  0.000000       0.000000  ?              ?         2.661517       3.233566  ?        ?         14.81668 6.282499  ?              ?        
1 1 1 19 14 0  o 40.44361 1.813974  16.71727       1.170889  16.82157       1.316084  16.32127       2.564415  40.91072 1.613937  39.97649 3.249186  0.000000       0.000000 
1 1 1 19 14 1  o 65.58897 0.9652258 43.10881       1.264242  44.84388       1.765121  41.28117       1.811600  66.94743 1.318288  64.23051 1.410233  2.716927       1.930452 
1 1 1 19 14 2  o 169.1144 2.437818  283.6018       6.088451  281.9402       6.645978  292.2778       15.18598  167.8059 1.980258  170.4230 4.455379  -2.617096      4.875635 
1 1 1 19 14 3  o 225.4468 2.446229  511.3771       9.986172  512.8203       11.84357  507.8279       18.57399  226.1927 2.618025  224.7008 4.133049  1.491943       4.892459 
1 1 1 19 14 4  o 77.96375 1.147009  61.63417       1.726396  64.08188       2.197834  57.69089       2.789623  80.02218 1.373266  75.90531 1.837568  4.116867       2.294017 
1 1 1 19 14 5  o 70.95905 1.191257  50.43694       1.688144  50.94918       2.331975  49.87293       2.446966  71.34018 1.634405  70.57790 1.733521  0.7622757      2.382515 
1 1 1 19 14 6  o 45.79405 1.327779  21.03364       1.204873  21.21412       1.602696  20.79906       1.827182  46.02564 1.741091  45.56246 2.005140  0.4631767      2.655557 
1 1 1 19 14 7  o 33.54773 1.645529  11.29070       1.100157  11.21046       1.622664  11.35897       1.496676  33.43345 2.426708  33.66201 2.223094  -0.2285652     3.291057 
1 1 1 19 14 8  o 40.63611 1.384382  16.77738       1.067095  17.30052       1.326168  15.81663       1.797195  41.56246 1.595391  39.70975 2.262915  1.852711       2.768764 
1 1 1 19 14 9  f 34.52501 1.153322  11.32378       0.7077726 13.29209       1.410113  10.66091       0.8183189 36.41519 1.936160  32.63483 1.253751  3.780357       2.306644 
1 1 1 19 14 10 o 66.78229 1.216330  44.11686       1.584040  47.28353       2.578768  42.19799       2.007396  68.66650 1.877749  64.89808 1.546576  3.768425       2.432661 
1 1 1 19 14 11 o 53.06021 1.125100  28.37597       1.136015  27.80120       1.920221  28.68545       1.409052  52.61884 1.824651  53.50158 1.316832  -0.8827362     2.250200 
1 1 1 19 14 12 o 38.26158 1.216358  14.54969       0.8745372 15.21191       1.540677  14.23490       1.062256  38.86264 1.982209  37.66052 1.410305  1.202122       2.432717 
1 1 1 19 14 13 o 12.79041 3.248969  1.432402       1.160693  2.336735       1.342626  -1.242669      2.309185  14.84472 4.284214  10.73611 4.885560  4.108613       6.497937 
1 1 1 19 14 14 o 78.78398 1.233415  62.57330       1.929415  62.51135       2.907240  62.62205       2.579310  78.71125 1.846775  78.85672 1.635441  -0.1454697     2.466829 
1 1 1 19 14 15 o 50.38419 1.355150  25.78024       1.341521  25.63405       2.099078  25.88118       1.744220  50.19405 2.090962  50.57434 1.724412  -0.3802834     2.710299 
1 1 1 19 14 16 o 21.48486 2.735644  5.035166       1.145416  5.393374       1.594684  4.653407       1.646273  22.54899 3.536043  20.42073 4.175091  2.128254       5.471287 
1 1 1 19 14 17 o 11.15087 3.334145  0.6865856      1.300206  0.4322100E-01  1.994118  1.162372       1.714857  10.59218 4.700375  11.70956 4.729965  -1.117383      6.668290 
1 1 1 19 14 18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 19 15 0  o 76.01767 1.505275  58.28935       2.018417  58.66364       2.360422  57.27115       3.893180  76.53075 1.543539  75.50458 2.584743  0.000000       0.000000 
1 1 1 19 15 1  o 70.16795 0.9210501 49.32114       1.260548  49.52816       1.614931  48.99833       2.016608  70.36100 1.147604  69.97491 1.440951  0.3860931      1.842100 
1 1 1 19 15 2  o 55.30851 1.137371  30.98420       1.004073  31.23074       1.124024  30.01052       2.233792  55.87466 1.005844  54.74236 2.040277  1.132309       2.274743 
1 1 1 19 15 3  o 121.8026 1.679304  147.6817       4.076248  161.0621       6.084693  136.7875       5.490380  126.7715 2.399866  116.8336 2.349658  9.937881       3.358608 
1 1 1 19 15 4  o 69.11899 1.200392  46.41198       1.616292  42.04471       2.029383  53.98772       2.672833  64.81018 1.565636  73.42779 1.820042  -8.617607      2.400785 
1 1 1 19 15 5  o 132.3912 1.676056  174.7943       4.307324  172.0206       5.448335  179.4173       7.033931  131.0347 2.078967  133.7477 2.629553  -2.712982      3.352112 
1 1 1 19 15 6  o 130.1431 1.725409  169.8423       4.397770  169.6588       5.670286  170.1192       6.966798  130.0950 2.179287  130.1912 2.675602  -0.9623718E-01 3.450817 
1 1 1 19 15 7  o 77.34134 1.433449  59.91855       2.216517  60.63565       3.184382  59.24458       3.087138  77.78857 2.046819  76.89412 2.007395  0.8944473      2.866898 
1 1 1 19 15 8  o 31.70028 1.837999  10.13016       1.153510  8.386963       1.614795  11.94655       1.648342  28.89433 2.794311  34.50623 2.388469  -5.611908      3.675998 
1 1 1 19 15 9  o 79.71025 1.590675  63.68021       2.138895  63.62550       2.439687  63.86194       4.446561  79.70567 1.530435  79.71484 2.789042  -0.9162903E-02 3.181350 
1 1 1 19 15 10 o 12.86601 3.282912  1.436195       1.054437  1.629460       1.288453  1.044277       1.834807  12.96080 4.279332  12.77122 4.979695  0.1895752      6.565824 
1 1 1 19 15 11 o 44.06104 1.208352  19.57798       0.9785051 19.23284       1.769362  19.73005       1.174446  43.74953 2.022150  44.37256 1.323392  -0.6230316     2.416704 
1 1 1 19 15 12 o 66.16385 1.140119  43.87129       1.484582  44.65733       2.325181  43.33033       1.928935  66.63524 1.744708  65.69245 1.468156  0.9427872      2.280239 
1 1 1 19 15 13 o 34.37181 1.277297  12.11317       0.8572415 9.225791       1.223505  14.89736       1.201441  30.24462 2.022682  38.49900 1.560353  -8.254389      2.554593 
1 1 1 19 15 14 o 71.67485 1.320362  51.77144       1.825948  52.59203       3.017573  51.29741       2.293485  72.01984 2.094959  71.32986 1.607661  0.6899796      2.640725 
1 1 1 19 15 15 o 37.20290 1.534218  14.12785       1.092082  14.06618       1.828966  14.16202       1.361419  37.03312 2.469365  37.37268 1.821410  -0.3395538     3.068436 
1 1 1 19 15 16 o 14.37391 3.326821  2.309396       1.101019  2.192241       1.527017  2.436253       1.588984  14.05875 4.658686  14.68906 4.750535  -0.6303005     6.653641 
1 1 1 19 15 17 o 19.26295 7.642034  0.000000       0.000000  ?              ?         5.951156       4.378986  ?        ?         19.26295 7.642034  ?              ?        
1 1 1 19 15 18 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 19 16 0  o 168.3661 2.584398  281.9860       7.470480  279.5556       8.578305  289.6150       15.19824  167.0393 2.569110  169.6928 4.485100  0.000000       0.000000 
1 1 1 19 16 1  o 81.44073 0.9442971 66.45541       1.500358  66.76132       1.923211  65.97971       2.398215  81.68653 1.177189  81.19494 1.476825  0.4915924      1.888594 
1 1 1 19 16 2  o 50.84571 1.165811  24.31987       0.8033334 23.79312       0.8580911 28.05642       2.285421  48.77088 0.8797167 52.92054 2.159296  -4.149654      2.331621 
1 1 1 19 16 3  o 103.5338 1.374561  107.6211       2.806794  109.0126       3.688695  105.7075       4.325808  104.3442 1.767562  102.7234 2.105562  1.620781       2.749121 
1 1 1 19 16 4  o 81.83450 1.363250  67.05868       2.225246  67.26218       3.271066  66.88338       3.036011  81.94550 1.995879  81.72350 1.857489  0.2219925      2.726499 
1 1 1 19 16 5  o 33.51037 1.361709  10.86050       0.8732642 10.00293       1.070031  12.57079       1.511113  31.60511 1.692813  35.41563 2.133399  -3.810516      2.723418 
1 1 1 19 16 6  o 45.35678 1.422709  20.64331       1.287849  21.14861       1.777747  20.08527       1.868206  45.94513 1.934641  44.76844 2.086522  1.176693       2.845419 
1 1 1 19 16 7  o 40.87565 1.456733  16.65543       1.187054  14.98540       1.616501  18.60998       1.748787  38.66271 2.090518  43.08859 2.029292  -4.425877      2.913467 
1 1 1 19 16 8  o 67.41469 1.273424  45.52819       1.715425  45.34093       2.374158  45.73275       2.481347  67.27230 1.764588  67.55708 1.836482  -0.2847748     2.546848 
1 1 1 19 16 9  o 35.56186 1.807210  12.87627       1.266419  14.04393       1.704359  11.43685       1.892327  37.40343 2.278345  33.72028 2.805918  3.683151       3.614420 
1 1 1 19 16 10 o 48.19161 1.070545  22.95258       0.9594541 24.17284       1.727512  22.40828       1.153764  49.08383 1.759757  47.29939 1.219640  1.784447       2.141090 
1 1 1 19 16 11 o 42.66068 1.234417  17.60903       0.9213998 19.64473       1.861036  16.94799       1.060499  44.19715 2.105380  41.12419 1.289386  3.072964       2.468834 
1 1 1 19 16 12 o 44.77253 1.148681  20.46639       0.9832867 18.98316       1.620028  21.33151       1.237251  43.43374 1.864942  46.11132 1.341592  -2.677578      2.297363 
1 1 1 19 16 13 o 30.94853 1.468419  9.443168       0.8272848 10.22851       1.555880  9.133615       0.9768119 31.76539 2.449017  30.13167 1.620906  1.633715       2.936839 
1 1 1 19 16 14 o 48.06159 1.254052  22.94438       1.149346  24.68799       1.976293  22.05325       1.412843  49.34628 2.002474  46.77691 1.510193  2.569366       2.508104 
1 1 1 19 16 15 o 36.00132 1.583818  13.55627       1.088271  12.06530       1.773169  14.45728       1.378420  34.24793 2.588724  37.75470 1.825495  -3.506771      3.167637 
1 1 1 19 16 16 o 17.52534 3.544521  3.505755       1.281341  4.498456       2.080944  2.899523       1.626187  19.28937 5.253202  15.76131 4.760083  3.528058       7.089043 
1 1 1 19 16 17 o 15.72007 6.909355  0.000000       0.000000  ?              ?         3.514122       4.184079  ?        ?         15.72007 6.909355  ?              ?        
1 1 1 19 17 0  o 7.289271 3.526343  -0.6216902     0.9268051 -0.8066450     0.9933559 0.6215420      2.575421  4.564421 3.179202  10.01412 6.295480  0.000000       0.000000 
1 1 1 19 17 1  o 145.6835 1.415977  213.7322       4.040673  218.5743       5.244149  206.6571       6.339036  147.7502 1.774668  143.6169 2.206926  4.133331       2.831955 
1 1 1 19 17 2  o 71.49890 1.206730  50.78480       1.249524  50.60807       1.358342  51.75716       3.186101  71.12631 0.9548804 71.87150 2.216526  -0.7451859     2.413459 
1 1 1 19 17 3  o 49.06708 1.838918  24.53063       1.295496  24.70366       1.409498  23.58896       3.288229  49.68193 1.418522  48.45224 3.393268  1.229691       3.677835 
1 1 1 19 17 4  o 14.69392 2.677136  2.221419       0.7690415 2.140703       0.9603832 2.365681       1.283922  14.30607 3.401735  15.08178 4.134782  -0.7757082     5.354271 
1 1 1 19 17 5  o 39.97818 3.990427  16.11199       3.190600  16.11199       3.190600  ?              ?         39.97818 3.990427  ?        ?         ?              ?        
1 1 1 19 17 6  o 27.30885 1.934274  7.584450       1.042081  8.664209       1.438531  6.392159       1.511636  29.39126 2.447209  25.22643 2.996135  4.164831       3.868547 
1 1 1 19 17 7  o 54.69048 1.338921  29.96904       1.464278  30.22040       2.093425  29.72825       2.048896  54.91420 1.906087  54.46675 1.880869  0.4474487      2.677841 
1 1 1 19 17 8  o 59.16154 1.294565  34.09295       1.508545  41.15764       2.400173  29.47985       1.939510  64.08282 1.872712  54.24026 1.787888  9.842560       2.589129 
1 1 1 19 17 9  o 62.56645 1.401759  39.27154       1.753842  39.53938       2.466078  38.99744       2.494786  62.78412 1.963935  62.34877 2.000669  0.4353485      2.803519 
1 1 1 19 17 10 o 17.73221 3.052298  3.527626       1.159265  4.856179       1.489174  1.484192       1.846870  21.88053 3.402966  13.58388 5.068126  8.296651       6.104595 
1 1 1 19 17 11 o 25.17382 2.446715  7.104260       1.063736  8.091803       1.305983  5.157703       1.833553  28.32224 2.305579  22.02540 4.316245  6.296837       4.893430 
1 1 1 19 17 12 o 12.28270 3.466967  0.5703954      0.6674193 2.343958       2.792001  0.4629056      0.6873469 16.51591 6.217627  8.049481 3.069295  8.466432       6.933935 
1 1 1 19 17 13 o 26.64227 1.600714  6.951441       0.7646886 7.708722       1.482248  6.676793       0.8926499 27.53450 2.691620  25.75004 1.733298  1.784456       3.201428 
1 1 1 19 17 14 o 85.50310 1.256392  73.73281       2.116558  75.10070       3.302017  72.77882       2.757552  86.09562 1.917645  84.91057 1.623798  1.185051       2.512784 
1 1 1 19 17 15 o 22.49724 2.581328  5.492887       1.054258  5.187532       1.817421  5.647750       1.294273  21.60630 4.358562  23.38818 2.766940  -1.781881      5.162656 
1 1 1 19 17 16 o 16.48298 7.122927  0.000000       0.000000  ?              ?         2.445114       4.299850  ?        ?         16.48298 7.122927  ?              ?        
1 1 1 19 17 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 19 18 0  o 104.1327 1.791680  110.1517       3.256065  111.6576       3.791762  105.9232       6.353998  105.5874 1.796720  102.6780 3.100366  0.000000       0.000000 
1 1 1 19 18 1  o 63.47651 1.050152  40.45194       1.326530  38.95637       1.955694  41.72636       1.805311  62.38325 1.567483  64.56977 1.397954  -2.186523      2.100305 
1 1 1 19 18 2  o 102.3041 1.623604  100.4369       2.549100  98.06786       2.798661  111.9713       6.175363  98.98648 1.413658  105.6216 2.923342  -6.635147      3.247208 
1 1 1 19 18 3  o 151.6456 2.016381  230.7467       6.111652  227.8484       8.472182  233.8914       8.824969  150.6614 2.811663  152.6298 2.890971  -1.968384      4.032761 
1 1 1 19 18 4  o 71.22940 1.248531  50.85471       1.777038  53.15697       2.507026  48.52996       2.519239  72.85365 1.720591  69.60515 1.809665  3.248505       2.497062 
1 1 1 19 18 5  o 35.54506 1.567476  12.70040       1.109687  13.12423       1.517507  12.21328       1.626861  36.18870 2.096659  34.90142 2.330652  1.287277       3.134951 
1 1 1 19 18 6  f 51.61797 1.209228  26.61615       1.184754  26.45695       1.459006  26.92434       2.030014  51.40583 1.419106  51.83012 1.958334  -0.4242973     2.418456 
1 1 1 19 18 7  o 63.69362 1.767414  40.93886       1.981038  41.18330       2.310717  40.26086       3.848370  64.11160 1.802105  63.27564 3.040957  0.8359604      3.534827 
1 1 1 19 18 8  o 44.53183 1.513971  19.90082       1.347689  20.15075       1.882894  19.63828       1.929813  44.82127 2.100447  44.24239 2.180954  0.5788765      3.027943 
1 1 1 19 18 9  o 21.76980 2.764297  5.148722       1.128596  6.187263       1.485010  3.728665       1.736482  24.77592 2.996881  18.76369 4.645864  6.012228       5.528594 
1 1 1 19 18 10 o 50.39257 1.538895  25.47927       1.548378  24.60446       2.116872  26.48582       2.270686  49.46912 2.139589  51.31603 2.212453  -1.846909      3.077790 
1 1 1 19 18 11 o 26.90623 2.233485  7.107448       1.114785  6.686293       1.328796  8.108287       2.048420  25.69341 2.585869  28.11906 3.642405  -2.425648      4.466971 
1 1 1 19 18 12 o 20.71426 1.825362  4.520285       0.6288713 4.030182       1.290031  4.673060       0.7202483 19.87037 3.246119  21.55816 1.670478  -1.687788      3.650724 
1 1 1 19 18 13 o 30.75546 1.451518  9.498103       0.8047815 9.720891       1.517690  9.410954       0.9492246 30.93154 2.453305  30.57939 1.552066  0.3521461      2.903035 
1 1 1 19 18 14 o 27.45631 1.761007  7.986109       0.8595155 7.116222       1.593495  8.343041       1.020734  26.20562 3.040368  28.70701 1.777849  -2.501389      3.522015 
1 1 1 19 18 15 o 11.34763 3.067483  1.102875       0.9251680 0.6744799      1.744591  1.270487       1.091250  11.39152 4.709250  11.30374 3.932020  0.8777809E-01  6.134967 
1 1 1 19 18 16 o 13.48189 6.315585  0.000000       0.000000  ?              ?         -0.8708478     4.270463  ?        ?         13.48189 6.315585  ?              ?        
1 1 1 19 18 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 19 19 0  o 47.60189 1.981842  24.06186       1.740664  26.63043       2.178804  19.52998       2.894095  51.44644 2.125396  43.75734 3.345665  0.000000       0.000000 
1 1 1 19 19 1  o 56.73041 0.9394280 32.25665       1.061796  32.77335       1.446300  31.65260       1.563783  57.22617 1.263670  56.23466 1.390409  0.9915085      1.878856 
1 1 1 19 19 2  o 148.3834 2.424199  223.9420       7.111902  246.2630       9.699065  197.9842       10.45941  156.5500 3.097753  140.2168 3.729730  16.33325       4.848398 
1 1 1 19 19 3  o 100.0395 1.366910  100.6217       2.708866  103.0052       3.615268  97.57037       4.090413  101.4093 1.782512  98.66963 2.072782  2.739700       2.733821 
1 1 1 19 19 4  o 74.03687 1.614727  56.04621       2.298096  50.71946       3.712723  59.35464       2.925990  71.09953 2.610934  76.97421 1.900630  -5.874680      3.229454 
1 1 1 19 19 5  o 152.2671 1.793110  233.9481       5.224568  237.1592       6.527558  228.2241       8.715099  153.8094 2.121963  150.7248 2.891063  3.084564       3.586220 
1 1 1 19 19 6  o 35.16288 2.655586  11.34059       1.093693  11.09666       1.144176  13.92335       3.723048  33.28304 1.718858  37.04272 5.025343  -3.759689      5.311172 
1 1 1 19 19 7  o 42.78493 1.494056  18.35080       1.278214  18.70832       1.829637  18.00994       1.786471  43.19155 2.118050  42.37830 2.107766  0.8132515      2.988112 
1 1 1 19 19 8  o 34.31055 1.681372  11.88330       1.141032  12.25314       1.519312  11.40483       1.728100  34.93854 2.174263  33.68258 2.565273  1.255962       3.362744 
1 1 1 19 19 9  o 22.29387 2.708779  5.094182       1.128839  4.981806       1.403154  5.300351       1.900559  22.18723 3.162075  22.40050 4.399002  -0.2132626     5.417558 
1 1 1 19 19 10 o 25.99750 2.346307  6.928123       1.198492  7.292556       1.580977  6.435731       1.837692  26.84965 2.944130  25.14536 3.654138  1.704296       4.692614 
1 1 1 19 19 11 o 40.55289 2.848522  14.51698       1.854557  21.29615       4.463102  13.10216       2.038918  45.16778 4.940582  35.93800 2.836716  9.229786       5.697044 
1 1 1 19 19 12 o 26.31135 3.559964  6.779754       1.288027  6.525910       1.382075  8.456781       3.552377  25.33512 2.727586  27.28758 6.576751  -1.952459      7.119928 
1 1 1 19 19 13 f 58.32056 1.178030  34.44721       1.331194  33.83261       2.159056  34.82415       1.690822  57.83117 1.866689  58.80994 1.437531  -0.9787674     2.356061 
1 1 1 19 19 14 o 64.29145 1.341114  41.40841       1.587225  43.38061       2.903363  40.56775       1.895560  65.18745 2.226934  63.39545 1.495028  1.791992       2.682227 
1 1 1 19 19 15 o 20.94898 4.826898  5.029120       2.967308  -1.535914      4.491010  10.11565       3.953086  14.08257 6.557568  27.81538 7.084778  -13.73281      9.653795 
1 1 1 19 19 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 19 19 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 19 20 0  o 11.41244 4.319309  1.233875       0.8591172 1.033099       0.9036402 3.122036       2.771148  8.356904 4.291968  14.46798 7.496983  0.000000       0.000000 
1 1 1 19 20 1  o 36.11919 0.9965410 13.14770       0.6787608 13.33006       0.8343887 12.79094       1.167080  36.49821 1.143054  35.74016 1.632729  0.7580490      1.993082 
1 1 1 19 20 2  o 96.21880 1.561847  91.03858       2.491849  89.68349       2.812483  95.98589       5.373928  94.64925 1.485740  97.78835 2.747734  -3.139099      3.123694 
1 1 1 19 20 3  o 16.33267 3.035248  2.759080       0.9945737 3.004511       1.539352  2.583211       1.303071  16.94701 4.474944  15.71832 4.101926  1.228683       6.070496 
1 1 1 19 20 4  o 89.62294 1.714495  85.92310       2.571819  91.03490       2.973419  70.74071       5.124357  95.34959 1.559220  83.89629 3.053983  11.45329       3.428991 
1 1 1 19 20 5  o 54.23028 2.006618  31.30550       1.468722  31.98050       1.585020  27.20559       3.906358  56.51843 1.402216  51.94213 3.760299  4.576305       4.013235 
1 1 1 19 20 6  o 64.48662 1.186391  41.28360       1.466774  40.37622       1.820690  42.96145       2.475817  63.50146 1.433581  65.47177 1.890752  -1.970314      2.372782 
1 1 1 19 20 7  o 62.35529 1.380258  38.97790       1.721001  38.50318       2.405651  39.47555       2.463090  61.96745 1.941061  62.74314 1.962837  -0.7756882     2.760515 
1 1 1 19 20 8  o 105.8841 1.474614  112.3214       3.114753  115.3724       4.596862  109.7316       4.235184  107.1997 2.144064  104.5685 2.025076  2.631180       2.949228 
1 1 1 19 20 9  o 29.96023 2.169061  9.181747       1.261671  9.549938       1.621061  8.616032       2.009373  30.77489 2.633740  29.14558 3.447132  1.629309       4.338122 
1 1 1 19 20 10 o 64.08195 1.348455  40.14633       1.692650  35.84614       2.146278  47.22109       2.752949  59.69689 1.797646  68.46700 2.010420  -8.770111      2.696909 
1 1 1 19 20 11 o 89.49797 1.459940  80.71352       2.612304  82.33276       3.755970  79.19636       3.635678  90.36211 2.078288  88.63383 2.050954  1.728287       2.919879 
1 1 1 19 20 12 o 49.00002 1.596645  24.48008       1.452194  24.81242       1.760520  23.77254       2.568769  49.63309 1.773534  48.36695 2.655500  1.266144       3.193290 
1 1 1 19 20 13 o 8.533992 2.486447  0.3317294      0.6548396 -0.3848924     1.294344  0.5782557      0.7591655 8.478805 3.772485  8.589179 3.240067  -0.1103745     4.972894 
1 1 1 19 20 14 o 22.69960 3.224490  5.083522       1.312039  4.048606       1.541314  7.806760       2.500238  19.10666 4.149694  26.29254 4.936536  -7.185883      6.448980 
1 1 1 19 20 15 o 19.63309 5.288523  5.144197       2.949637  3.707732       4.457690  6.263001       3.934046  18.06300 7.501096  21.20318 7.457042  -3.140181      10.57705 
1 1 1 19 20 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 19 21 0  o 47.49642 1.892624  22.60967       1.475592  22.45310       1.668416  23.17198       3.161900  47.26763 1.770271  47.72520 3.345779  0.000000       0.000000 
1 1 1 19 21 1  o 48.60908 1.105002  23.98455       0.9949570 24.55354       1.206616  22.77580       1.758687  49.53363 1.217976  47.68452 1.844087  1.849117       2.210005 
1 1 1 19 21 2  o 41.01457 1.449917  16.83969       1.189355  16.83969       1.189355  ?              ?         41.01457 1.449917  ?        ?         ?              ?        
1 1 1 19 21 3  o 26.80220 1.506477  7.240710       0.8026325 7.667018       1.097961  6.751425       1.176268  27.65858 1.984848  25.94582 2.266777  1.712753       3.012955 
1 1 1 19 21 4  o 124.3119 1.517965  154.7728       3.611237  154.3253       4.492992  155.5894       6.069624  124.1073 1.810125  124.5164 2.437278  -0.4091873     3.035931 
1 1 1 19 21 5  o 155.1930 1.821101  243.0087       5.400455  245.9229       6.732927  237.7517       9.043038  156.5988 2.149738  153.7872 2.940114  2.811569       3.642203 
1 1 1 19 21 6  o 114.0972 1.561838  130.7049       3.557346  140.5830       5.049550  120.9718       5.012351  118.3929 2.132540  109.8014 2.282461  8.591408       3.123677 
1 1 1 19 21 7  o 58.90195 1.236049  34.47189       1.409287  33.59778       1.771142  35.98038       2.326710  57.90987 1.529223  59.89403 1.942356  -1.984165      2.472098 
1 1 1 19 21 8  o 47.24326 1.439717  22.44565       1.359252  23.37454       1.916623  21.50573       1.927971  48.23288 1.986843  46.25364 2.084130  1.979244       2.879434 
1 1 1 19 21 9  f 17.54478 3.175754  3.275963       1.110618  3.308281       1.458740  3.231395       1.713029  17.64790 4.189943  17.44167 4.773472  0.2062263      6.351509 
1 1 1 19 21 10 o 25.11222 2.421631  6.582857       1.153694  6.938459       1.445670  5.959221       1.914486  26.15883 2.763255  24.06560 3.977639  2.093224       4.843263 
1 1 1 19 21 11 o 52.47209 2.047936  26.74714       1.758122  25.86500       1.967697  30.23915       3.914954  50.66448 1.941890  54.27970 3.606278  -3.615223      4.095873 
1 1 1 19 21 12 o 21.51167 3.419834  4.128742       1.328495  2.845768       1.537528  7.908316       2.638976  16.18168 4.557457  26.84166 5.100063  -10.65997      6.839668 
1 1 1 19 21 13 o 32.04157 1.405947  8.659726       0.7332866 13.72389       1.756563  7.590943       0.8069646 36.64487 2.396738  27.43828 1.470509  9.206587       2.811894 
1 1 1 19 21 14 o 28.04677 4.645502  10.20696       2.299303  7.943036       4.895742  10.84764       2.604407  24.29125 8.340042  31.80229 4.094685  -7.511038      9.291003 
1 1 1 19 21 15 o 17.35945 6.770078  3.734020       3.391699  3.734020       3.391699  ?              ?         17.35945 6.770078  ?        ?         ?              ?        
1 1 1 19 21 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 19 22 0  o 63.64503 1.770940  41.44398       2.012395  42.33665       2.383473  39.22779       3.755506  64.95770 1.837885  62.33235 3.027720  0.000000       0.000000 
1 1 1 19 22 1  o 96.61101 1.170158  92.96836       2.096324  92.11810       2.523137  94.86353       3.766905  95.92999 1.315093  97.29204 1.935875  -1.362053      2.340317 
1 1 1 19 22 2  o 40.78309 1.104092  16.69861       0.8983045 17.61382       1.251710  15.72663       1.289942  41.94083 1.492233  39.62535 1.627672  2.315479       2.208184 
1 1 1 19 22 3  o 140.0530 1.660987  196.1208       4.435686  194.6110       5.488628  198.9634       7.531335  139.3454 1.969433  140.7606 2.675228  -1.415253      3.321975 
1 1 1 19 22 4  o 92.84805 1.373100  85.16846       2.517387  79.17079       3.265050  93.96003       3.953042  88.88638 1.836643  96.80973 2.041655  -7.923355      2.746200 
1 1 1 19 22 5  o 14.68315 2.865426  2.177240       0.8445774 1.968884       1.058296  2.542694       1.401588  13.74758 3.747276  15.61872 4.335963  -1.871140      5.730851 
1 1 1 19 22 6  o 12.93171 2.967916  1.687271       0.8711675 1.986759       1.046264  1.010275       1.573056  13.78593 3.711759  12.07749 4.632164  1.708445       5.935832 
1 1 1 19 22 7  o 30.01994 1.735055  8.708989       1.007366  7.773560       1.248163  10.45677       1.706116  27.81289 2.243857  32.22699 2.647030  -4.414091      3.470110 
1 1 1 19 22 8  o 69.42320 1.278093  46.32993       1.674090  42.60772       2.018470  54.53333       2.996531  65.18138 1.548348  73.66502 2.033890  -8.483643      2.556187 
1 1 1 19 22 9  o 12.52880 4.068967  -1.015903      1.533821  0.4541678E-01  4.264029  -1.173640      1.643855  16.26106 7.060957  8.796537 4.045846  7.464523       8.137935 
1 1 1 19 22 10 o 18.21644 3.008003  3.813256       1.139444  5.129505       1.461241  1.771264       1.820035  22.42422 3.258174  14.00865 5.057333  8.415572       6.016006 
1 1 1 19 22 11 f 33.50085 1.967128  11.49760       1.275344  11.73931       1.622159  11.10637       2.063763  34.04258 2.382544  32.95913 3.130792  1.083454       3.934256 
1 1 1 19 22 12 o 21.89980 3.223537  5.211349       1.251303  5.201460       1.467095  5.237744       2.396883  22.40295 3.274334  21.39665 5.553692  1.006300       6.447074 
1 1 1 19 22 13 o 12.30748 3.363326  1.263932       1.162686  1.571343       1.423473  0.6477569      2.015308  12.61516 4.480638  11.99979 5.017144  0.6153660      6.726652 
1 1 1 19 22 14 o 14.98146 4.271964  1.797657       2.090992  -1.087008      3.743226  3.106074       2.520991  13.34893 6.125171  16.61399 5.956590  -3.265059      8.543927 
1 1 1 19 22 15 o 13.02714 5.813554  0.5843363      3.094495  0.5843363      3.094495  ?              ?         13.02714 5.813554  ?        ?         ?              ?        
1 1 1 19 22 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 19 23 0  o 104.4558 1.829774  106.4148       3.179126  104.0099       3.588906  115.1784       6.851144  101.8936 1.762283  107.0180 3.207280  0.000000       0.000000 
1 1 1 19 23 1  o 72.17932 1.044809  52.25805       1.377650  52.39498       1.643675  51.93475       2.525781  72.35725 1.135805  72.00140 1.753981  0.3558502      2.089618 
1 1 1 19 23 2  o 94.92657 1.247886  90.72890       2.333305  93.04521       3.067734  87.54975       3.593979  96.38756 1.591354  93.46559 1.922621  2.921967       2.495772 
1 1 1 19 23 3  o 84.90176 1.179681  72.48892       1.961662  73.63483       2.540596  70.79718       3.086954  85.75158 1.481370  84.05196 1.836337  1.699623       2.359363 
1 1 1 19 23 4  o 30.67348 1.486809  9.681896       0.8687658 10.34561       1.097143  8.566136       1.422519  32.13454 1.707108  29.21242 2.434785  2.922123       2.973617 
1 1 1 19 23 5  o 47.26982 1.221642  22.25428       1.113281  21.87319       1.393605  22.92640       1.850747  46.72815 1.491183  47.81150 1.935462  -1.083351      2.443285 
1 1 1 19 23 6  o 17.09822 2.748759  3.092733       0.8917645 3.166846       1.114473  2.960826       1.486826  17.43338 3.315943  16.76306 4.384884  0.6703224      5.497517 
1 1 1 19 23 7  o 68.57343 1.214206  47.61984       1.634331  49.64594       2.143052  44.80360       2.526605  70.35902 1.522941  66.78785 1.891516  3.571167       2.428411 
1 1 1 19 23 8  o 75.15427 2.005358  56.78445       3.014224  56.78445       3.014224  ?              ?         75.15427 2.005358  ?        ?         ?              ?        
1 1 1 19 23 9  o 37.83845 3.549782  16.05698       1.798761  13.82463       4.539681  16.47273       1.959113  35.30771 6.672027  40.36919 2.426495  -5.061485      7.099565 
1 1 1 19 23 10 o 13.82531 3.409287  1.741834       1.121691  1.482394       1.395630  2.215194       1.885157  12.61958 4.441191  15.03103 5.173856  -2.411451      6.818575 
1 1 1 19 23 11 o 44.71725 1.660460  20.33784       1.463208  20.72702       1.923255  19.80302       2.254596  45.28062 2.123707  44.15388 2.553112  1.126743       3.320920 
1 1 1 19 23 12 o 23.13070 2.962130  6.438762       1.224086  7.906836       1.535901  3.882721       2.026624  27.74366 2.768021  18.51774 5.237835  9.225918       5.924260 
1 1 1 19 23 13 o 16.02945 4.637235  2.211572       1.965108  -0.1425652     5.341921  2.580004       2.113294  16.52050 7.493016  15.53840 5.465392  0.9821005      9.274469 
1 1 1 19 23 14 o 18.88766 5.096412  4.539128       2.689496  3.879322       3.861970  5.160449       3.747647  18.04221 7.170741  19.73312 7.243903  -1.690910      10.19282 
1 1 1 19 23 15 o 12.18481 5.584100  -0.2348196     3.100448  -0.2348196     3.100448  ?              ?         12.18481 5.584100  ?        ?         ?              ?        
1 1 1 19 23 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 19 24 0  o 48.76109 3.749455  24.07756       2.851378  25.10324       6.494842  23.83266       3.173570  49.12196 6.728935  48.40022 3.309849  0.000000       0.000000 
1 1 1 19 24 1  o 81.35858 1.068873  65.96722       1.655432  65.25456       2.042815  67.33041       2.825352  80.73929 1.265069  81.97788 1.723240  -1.238594      2.137745 
1 1 1 19 24 2  o 81.41475 1.136406  66.71290       1.831860  68.88808       2.447553  63.94255       2.762169  82.94138 1.475472  79.88812 1.728773  3.053261       2.272812 
1 1 1 19 24 3  o 138.2411 1.639221  191.8741       4.352307  192.0753       5.445127  191.5181       7.242640  138.4112 1.967011  138.0710 2.622796  0.3402405      3.278443 
1 1 1 19 24 4  o 130.5047 1.573029  171.2393       3.941715  171.9057       4.933298  170.0629       6.555017  130.9285 1.883966  130.0808 2.519594  0.8476715      3.146058 
1 1 1 19 24 5  o 29.30271 1.872439  9.015101       0.9791275 9.542763       1.168645  7.772318       1.793507  30.84575 1.894337  27.75967 3.230418  3.086077       3.744878 
1 1 1 19 24 6  o 25.31705 1.863782  6.756238       0.8926387 7.621482       1.142115  5.398081       1.430919  27.53497 2.073936  23.09914 3.097342  4.435823       3.727565 
1 1 1 19 24 7  o 100.0797 1.642504  100.8734       3.273968  100.0298       4.844993  101.5823       4.441462  99.66388 2.430667  100.4954 2.209783  -0.8315430     3.285009 
1 1 1 19 24 8  o 84.43719 2.245112  72.68656       3.781149  79.62296       5.395824  65.99393       5.300166  88.45815 3.049931  80.41624 3.295457  8.041908       4.490225 
1 1 1 19 24 9  o 52.83472 1.532501  28.03995       1.619385  28.03995       1.619385  ?              ?         52.83472 1.532501  ?        ?         ?              ?        
1 1 1 19 24 10 o 16.21142 3.223857  2.831800       1.072569  2.870219       1.369433  2.770834       1.725101  16.31201 4.178932  16.11083 4.910147  0.2011776      6.447714 
1 1 1 19 24 11 o 16.57512 3.224848  3.149317       1.126885  3.770161       1.422450  2.103003       1.846617  18.64064 3.937392  14.50959 5.108378  4.131051       6.449696 
1 1 1 19 24 12 o 33.09160 2.228358  12.03815       1.379570  14.15914       1.782811  8.872605       2.178010  37.20375 2.396009  28.97944 3.757853  8.224314       4.456716 
1 1 1 19 24 13 o 19.27473 4.603711  4.484337       1.988824  3.077521       4.342032  4.857851       2.237320  18.16101 7.457628  20.38844 5.400038  -2.227438      9.207422 
1 1 1 19 24 14 o 17.49043 4.881478  3.088266       2.545203  1.034168       3.234026  6.430898       4.125505  14.00681 6.115863  20.97404 7.609962  -6.967226      9.762956 
1 1 1 19 24 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 19 25 0  o 35.57776 2.895856  15.66255       1.296276  16.96822       1.436669  9.944453       3.006536  41.05827 1.756486  30.09725 5.518939  0.000000       0.000000 
1 1 1 19 25 1  f 73.84227 0.9176513 54.90644       1.337018  56.67575       1.768853  52.54826       2.042108  75.24600 1.175380  72.43855 1.409545  2.807457       1.835303 
1 1 1 19 25 2  o 55.98434 1.062766  31.43375       1.188350  33.13208       1.674158  29.70912       1.687078  57.51325 1.455454  54.45543 1.549045  3.057827       2.125532 
1 1 1 19 25 3  o 52.35318 1.097818  27.48600       1.141845  27.68209       1.532106  27.24100       1.712544  52.56937 1.457223  52.13699 1.642351  0.4323845      2.195635 
1 1 1 19 25 4  o 72.26892 1.142793  52.52441       1.636691  53.76579       2.187088  50.94435       2.467453  73.25469 1.492797  71.28315 1.730741  1.971542       2.285587 
1 1 1 19 25 5  o 75.99744 1.432295  59.27430       1.978200  61.11771       2.370028  55.04029       3.591861  78.06911 1.517904  73.92577 2.429370  4.143349       2.864589 
1 1 1 19 25 6  o 30.74812 1.874107  9.537642       1.147939  9.479037       1.697745  9.587004       1.558092  30.64941 2.769622  30.84682 2.525531  -0.1974163     3.748215 
1 1 1 19 25 7  o 49.33183 1.260480  25.11376       1.194454  27.21877       1.531961  21.85001       1.907568  52.07938 1.470794  46.58426 2.047439  5.495121       2.520960 
1 1 1 19 25 8  o 21.15146 3.720888  4.698953       1.377622  4.599866       1.564489  5.041000       2.906748  20.85083 3.896220  21.45210 6.340307  -0.6012650     7.441776 
1 1 1 19 25 9  o 45.20393 1.420469  20.33813       1.209212  19.84116       1.471116  21.37328       2.123166  44.42154 1.655859  45.98632 2.308475  -1.564789      2.840937 
1 1 1 19 25 10 o 21.43383 4.660194  4.194754       1.704723  6.955577       4.409221  3.709535       1.848467  24.46354 7.913585  18.40411 4.923903  6.059435       9.320389 
1 1 1 19 25 11 o 28.73004 2.197902  8.477281       1.223712  8.310972       1.544467  8.757763       2.005737  28.46557 2.712870  28.99452 3.458820  -0.5289497     4.395805 
1 1 1 19 25 12 o 17.33778 3.910320  3.726574       2.017789  -12.03330      6.002323  5.734494       2.142477  12.21909 6.090737  22.45647 4.905643  -10.23738      7.820640 
1 1 1 19 25 13 o 17.50318 4.900864  3.031376       2.653353  5.155352       3.793318  0.9966190      3.712793  20.02222 7.293954  14.98414 6.547680  5.038080       9.801728 
1 1 1 19 25 14 o 27.16179 4.221997  7.952055       2.336263  3.748949       2.792630  17.75319       4.264482  16.83140 6.241574  37.49218 5.687161  -20.66078      8.443995 
1 1 1 19 25 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 19 26 0  o 40.10990 2.770391  20.83033       1.153856  22.02420       1.228656  11.91126       3.358234  46.85890 1.313297  33.36090 5.382892  0.000000       0.000000 
1 1 1 19 26 1  o 52.01987 0.8712326 27.07469       0.8862001 27.00517       1.138633  27.18151       1.411392  51.94175 1.096068  52.09798 1.354556  -0.1562271     1.742465 
1 1 1 19 26 2  o 98.25391 1.257160  97.31384       2.432716  99.99088       3.199386  93.64477       3.745574  99.88874 1.601475  96.61908 1.938320  3.269661       2.514320 
1 1 1 19 26 3  o 83.88349 1.174005  70.76704       1.942339  71.83904       2.554520  69.29791       2.990474  84.65928 1.508706  83.10770 1.799155  1.551575       2.348011 
1 1 1 19 26 4  o 42.92231 1.218490  18.49397       1.031504  18.51034       1.351443  18.47112       1.596533  42.95813 1.572977  42.88649 1.861347  0.7164001E-01  2.436979 
1 1 1 19 26 5  o 89.74191 1.459679  80.78926       2.599785  82.15476       3.942448  79.73856       3.458253  90.38551 2.180907  89.09831 1.940695  1.287193       2.919358 
1 1 1 19 26 6  o 61.16238 1.141772  37.79178       1.376460  39.07606       1.817425  36.06410       2.107942  62.41110 1.456011  59.91367 1.759149  2.497429       2.283544 
1 1 1 19 26 7  o 14.34787 3.869321  1.482435       1.419564  1.194664       1.676936  2.210088       2.666585  12.55373 4.791980  16.14201 6.076472  -3.588274      7.738642 
1 1 1 19 26 8  o 36.80306 1.715564  13.20584       1.055884  12.81822       1.192487  14.61290       2.271984  35.70657 1.669843  37.89956 2.997375  -2.192997      3.431127 
1 1 1 19 26 9  f 48.59377 1.359234  22.04855       1.219092  19.57377       1.434631  28.47885       2.312527  44.10911 1.626229  53.07842 2.178406  -8.969315      2.718469 
1 1 1 19 26 10 o 23.69218 2.287570  5.130897       1.015874  3.920242       1.207823  8.058021       1.878077  19.50136 3.096766  27.88301 3.367780  -8.381655      4.575140 
1 1 1 19 26 11 o 53.68900 2.613106  33.24686       2.249779  25.14593       4.565767  35.84450       2.585443  48.05903 4.750165  59.31896 2.179272  -11.25993      5.226213 
1 1 1 19 26 12 o 59.89655 2.841960  0.000000       0.000000  ?              ?         37.11394       3.404471  ?        ?         59.89655 2.841960  ?              ?        
1 1 1 19 26 13 o 15.53940 4.520885  1.799030       2.433852  4.181810       3.361511  -0.8264164     3.528533  18.18938 6.827339  12.88942 5.927987  5.299962       9.041769 
1 1 1 19 26 14 o 13.46480 5.825133  1.556037       2.881809  1.556037       2.881809  ?              ?         13.46480 5.825133  ?        ?         ?              ?        
1 1 1 19 26 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 19 27 0  o 56.08913 1.762671  27.30540       1.252623  26.14296       1.319531  37.90368       3.984306  51.05702 1.294056  61.12123 3.279247  0.000000       0.000000 
1 1 1 19 27 1  o 42.28442 0.8915219 18.06945       0.7316459 18.59680       0.9360472 17.24130       1.173002  43.09443 1.086042  41.47440 1.414128  1.620029       1.783044 
1 1 1 19 27 2  o 49.91092 1.210195  25.01850       1.186929  24.90359       1.858096  25.09772       1.542702  49.79719 1.865664  50.02465 1.541941  -0.2274590     2.420389 
1 1 1 19 27 3  o 57.13123 1.237504  32.69363       1.392996  33.15432       2.171587  32.37152       1.815800  57.45485 1.889821  56.80761 1.598201  0.6472473      2.475009 
1 1 1 19 27 4  o 130.0449 1.646500  170.8030       4.249557  175.4984       5.714791  164.9954       6.355737  132.1083 2.162920  127.9815 2.483069  4.126770       3.293000 
1 1 1 19 27 5  o 102.1568 1.348689  104.6875       2.679177  103.8667       3.405337  106.0210       4.340427  101.6973 1.674251  102.6163 2.114883  -0.9189301     2.697377 
1 1 1 19 27 6  o 17.43676 3.353611  2.413875       1.132037  1.379366       1.303309  5.592273       2.284465  12.20500 4.292140  22.66852 5.154061  -10.46352      6.707222 
1 1 1 19 27 7  o 34.81615 1.489241  12.72231       0.9781026 14.02979       1.236693  10.53827       1.598354  37.35851 1.655169  32.27380 2.476242  5.084717       2.978482 
1 1 1 19 27 8  o 18.03140 2.776625  4.052195       0.9142133 4.837454       1.070822  1.941016       1.755792  21.85004 2.450389  14.21276 4.983391  7.637281       5.553251 
1 1 1 19 27 9  o 54.00771 1.283822  29.95438       1.339304  31.76712       1.718175  27.14742       2.138056  56.19420 1.528784  51.82122 2.062916  4.372982       2.567645 
1 1 1 19 27 10 f 23.33532 3.442361  5.589962       1.056109  5.463052       1.122341  6.571033       3.120515  23.13498 2.425637  23.53567 6.443267  -0.4006939     6.884722 
1 1 1 19 27 11 f 38.28400 2.162214  14.82520       1.521411  14.20685       1.808172  16.32425       2.815345  37.22600 2.428642  39.34200 3.578040  -2.116001      4.324427 
1 1 1 19 27 12 f 14.84603 4.283823  -0.9904329     2.635455  -9.065597      4.058470  4.897627       3.465554  9.905238 4.947336  19.78682 6.994886  -9.881581      8.567646 
1 1 1 19 27 13 o 13.71421 5.895443  1.349370       2.916584  1.349370       2.916584  ?              ?         13.71421 5.895443  ?        ?         ?              ?        
1 1 1 19 27 14 o 10.45809 5.035681  -2.473095      3.109352  -2.473095      3.109352  ?              ?         10.45809 5.035681  ?        ?         ?              ?        
1 1 1 19 28 0  o 13.12499 3.424440  2.697183       0.7572985 2.893556       0.7786347 -0.7393912     3.257284  16.66813 2.422293  9.581845 6.406219  0.000000       0.000000 
1 1 1 19 28 1  o 24.78644 1.546155  6.272870       0.6073779 6.335167       0.6789246 6.023154       1.359297  25.14260 1.350148  24.43027 2.781992  0.7123260      3.092310 
1 1 1 19 28 2  o 66.69200 1.106139  44.52481       1.473854  46.42164       2.145489  42.82979       2.028144  68.03297 1.576801  65.35102 1.551731  2.681953       2.212277 
1 1 1 19 28 3  o 44.20052 1.095338  19.62039       0.9665011 20.01128       1.334959  19.18979       1.401118  44.66852 1.494295  43.73251 1.601918  0.9360046      2.190675 
1 1 1 19 28 4  o 80.17515 1.174479  64.70792       1.863553  65.48234       2.471752  63.68794       2.836704  80.76038 1.530300  79.58992 1.782075  1.170456       2.348959 
1 1 1 19 28 5  o 40.83376 1.812336  16.85844       1.415046  16.80886       1.759578  16.94920       2.380774  40.82152 2.155209  40.84599 2.914330  -0.2447128E-01 3.624672 
1 1 1 19 28 6  o 40.74338 1.269840  16.96155       1.011452  18.16955       1.328140  15.29360       1.560641  42.52758 1.561505  38.95918 2.002918  3.568398       2.539680 
1 1 1 19 28 7  o 79.00755 1.217546  62.69115       1.857010  62.36752       2.335995  63.24683       3.060992  78.79358 1.482351  79.22153 1.931919  -0.4279480     2.435093 
1 1 1 19 28 8  o 18.58892 2.591522  4.103817       0.8725782 4.972323       1.071656  2.395340       1.503051  22.14786 2.419323  15.02999 4.583756  7.117867       5.183044 
1 1 1 19 28 9  o 41.91138 1.395369  17.93849       1.113848  18.27200       1.386610  17.33183       1.870157  42.55266 1.629287  41.27011 2.265753  1.282555       2.790737 
1 1 1 19 28 10 o 37.36999 1.797232  14.35239       1.336081  14.58791       1.808365  14.06929       1.982648  37.76136 2.394464  36.97861 2.680804  0.7827492      3.594463 
1 1 1 19 28 11 o 36.05890 2.662765  13.39653       1.920327  13.39653       1.920327  ?              ?         36.05890 2.662765  ?        ?         ?              ?        
1 1 1 19 28 12 o 14.86100 4.392522  1.021647       2.360652  -1.734627      3.290264  3.945570       3.388851  11.82543 5.540332  17.89656 6.817752  -6.071128      8.785045 
1 1 1 19 28 13 o 11.43716 3.786757  -1.455419      2.176495  -2.897009      2.981687  0.1888054      3.184356  10.13716 4.893403  12.73717 5.780374  -2.600008      7.573514 
1 1 1 19 28 14 o 16.31805 6.467313  3.987767       3.133336  3.987767       3.133336  ?              ?         16.31805 6.467313  ?        ?         ?              ?        
1 1 1 19 29 0  o 90.10966 1.789188  82.99152       2.707247  84.06960       3.096772  79.49661       5.575769  91.54659 1.692656  88.67273 3.152727  0.000000       0.000000 
1 1 1 19 29 1  o 78.00662 1.374196  60.19760       1.693603  59.57527       1.881620  62.85311       3.886810  77.09750 1.220286  78.91574 2.462633  -1.818245      2.748392 
1 1 1 19 29 2  o 45.00422 1.001487  20.28861       0.9014224 20.28861       0.9014224 ?              ?         45.00422 1.001487  ?        ?         ?              ?        
1 1 1 19 29 3  o 12.60096 3.030253  1.380418       0.9785609 2.378514       1.390033  0.3997634      1.377835  14.98688 4.370230  10.21503 4.198908  4.771847       6.060506 
1 1 1 19 29 4  o 24.37364 2.022943  5.885403       0.9627339 6.677607       1.575781  5.413584       1.216089  25.62376 3.074844  23.12353 2.629549  2.500229       4.045886 
1 1 1 19 29 5  o 11.74719 2.498924  1.419176       0.7465428 2.308694       0.9292948 -0.1995364     1.253606  14.76618 3.235250  8.728210 3.809416  6.037969       4.997849 
1 1 1 19 29 6  o 77.96841 1.183416  61.00922       1.809472  60.48496       2.335210  61.79697       2.862513  77.59265 1.504788  78.34417 1.826883  -0.7515182     2.366831 
1 1 1 19 29 7  o 38.98433 1.347160  15.49041       0.9989060 15.88653       1.243646  14.77025       1.676862  39.74665 1.564467  38.22201 2.193582  1.524639       2.694320 
1 1 1 19 29 8  o 14.61139 2.889621  2.015294       0.8364399 1.453249       1.000075  3.323776       1.525918  11.84084 3.762723  17.38194 4.386520  -5.541099      5.779243 
1 1 1 19 29 9  o 16.00318 2.779248  2.834093       1.048894  4.691668       1.405116  0.4962621      1.576324  21.23307 3.308792  10.77329 4.466404  10.45978       5.558495 
1 1 1 19 29 10 o 12.84325 3.367089  1.509192       1.131115  1.321079       1.459839  1.791772       1.789232  12.08488 4.506488  13.60161 5.004071  -1.516729      6.734179 
1 1 1 19 29 11 o 30.41956 4.001282  10.90715       2.302194  10.80366       3.727222  10.97099       2.927371  29.43190 6.505551  31.40722 4.660347  -1.975327      8.002563 
1 1 1 19 29 12 o 19.91215 4.650302  5.443580       2.218076  6.999885       3.158968  3.930145       3.115157  22.49488 6.597349  17.32942 6.555626  5.165468       9.300605 
1 1 1 19 29 13 o 17.82868 4.438541  4.563851       2.104404  2.398593       2.899159  6.975175       3.059462  14.28784 5.997957  21.36952 6.544242  -7.081685      8.877082 
1 1 1 19 30 0  o 13.30346 2.737959  2.918487       0.7796837 3.744862       0.8978435 0.3840899      1.572351  18.83816 2.449027  7.768763 4.897749  0.000000       0.000000 
1 1 1 19 30 1  o 28.08398 1.090103  7.963322       0.6052770 8.223954       0.8053892 7.625072       0.9175107 28.62505 1.406791  27.54290 1.665603  1.082151       2.180205 
1 1 1 19 30 2  o 29.22618 1.371886  8.497395       0.7966149 9.523152       1.214572  7.723009       1.055309  30.75214 1.974777  27.70022 1.904874  3.051918       2.743773 
1 1 1 19 30 3  o 47.15990 1.066576  22.35468       1.003127  22.62274       1.372559  22.04735       1.469687  47.47170 1.445660  46.84811 1.568566  0.6235924      2.133151 
1 1 1 19 30 4  o 33.70687 1.656275  12.15727       0.9572253 12.90170       1.119756  10.13666       1.844817  35.83461 1.562395  31.57913 2.920943  4.255476       3.312550 
1 1 1 19 30 5  o 48.53473 1.153480  23.70701       1.114003  23.87924       1.504796  23.49816       1.657064  48.74409 1.543568  48.32536 1.714486  0.4187279      2.306960 
1 1 1 19 30 6  o 11.11278 2.777824  1.138920       0.7823111 1.458571       1.001526  0.6386445      1.252936  11.92614 3.762964  10.29942 4.087215  1.626717       5.555648 
1 1 1 19 30 7  o 18.75481 2.338152  3.728580       0.7897754 3.791123       0.9548557 3.593125       1.405212  19.29839 2.473926  18.21123 3.968313  1.087164       4.676303 
1 1 1 19 30 8  o 22.78943 2.393201  5.340867       1.047907  4.184780       1.380429  6.913063       1.609801  19.72523 3.635521  25.85363 3.113299  -6.128393      4.786402 
1 1 1 19 30 9  o 10.05962 2.976230  0.1664664      1.011930  -0.4367054     1.323220  1.016158       1.570515  8.457110 3.787095  11.66212 4.592352  -3.205009      5.952461 
1 1 1 19 30 10 o 12.88003 3.735080  1.126621       1.389456  1.305714       1.585887  0.5350329      2.882327  12.25197 4.664943  13.50809 5.834516  -1.256118      7.470159 
1 1 1 19 30 11 o 15.30908 4.340980  2.265805       2.104106  0.5918137      3.340864  3.366351       2.708858  13.83713 6.119267  16.78103 6.158814  -2.943906      8.681959 
1 1 1 19 30 12 o 14.48923 4.238789  2.157547       1.999796  1.890929       2.733476  2.464587       2.933371  14.03537 5.854033  14.94310 6.131853  -0.9077320     8.477577 
1 1 1 19 30 13 o 14.29308 4.192626  2.385511       1.997095  3.253126       2.777617  1.456988       2.873459  15.41056 6.094983  13.17560 5.758788  2.234962       8.385252 
1 1 1 19 31 0  o 35.47035 1.429754  12.68419       0.8450778 12.62688       0.9621311 12.87764       1.767807  35.42464 1.362380  35.51606 2.514103  0.000000       0.000000 
1 1 1 19 31 1  o 54.87440 0.9005456 30.02573       0.9518896 29.54829       1.190580  30.87169       1.584786  54.29549 1.096389  55.45332 1.428937  -1.157825      1.801091 
1 1 1 19 31 2  o 30.06422 1.037253  8.999743       0.5463378 8.918783       0.6333602 9.235133       1.079968  29.83188 1.061549  30.29656 1.782328  -0.4646759     2.074507 
1 1 1 19 31 3  o 25.07481 1.528523  6.418420       0.7549067 7.617047       1.060927  5.189156       1.074399  27.49689 1.929176  22.65273 2.371457  4.844162       3.057045 
1 1 1 19 31 4  o 55.14826 1.073979  30.59332       1.181918  30.92127       1.623196  30.22322       1.724356  55.47334 1.463042  54.82318 1.572653  0.6501656      2.147959 
1 1 1 19 31 5  o 66.87932 1.122740  45.03500       1.487691  45.33366       1.977196  44.64529       2.258601  67.16237 1.471952  66.59627 1.695742  0.5661011      2.245481 
1 1 1 19 31 6  o 46.30459 1.163628  21.61688       1.052876  21.63659       1.352666  21.58659       1.677076  46.37054 1.458541  46.23864 1.813500  0.1318970      2.327257 
1 1 1 19 31 7  o 24.24137 7.602977  7.270878       4.096519  7.270878       4.096519  ?              ?         24.24137 7.602977  ?        ?         ?              ?        
1 1 1 19 31 8  o 13.84613 3.215979  2.007013       1.023216  1.719828       1.353787  2.389664       1.562683  12.91013 4.386492  14.78214 4.704123  -1.872007      6.431958 
1 1 1 19 31 9  o 27.22112 3.010602  9.079278       1.341117  10.42622       1.603147  5.939100       2.447799  31.86501 2.515529  22.57723 5.470558  9.287785       6.021204 
1 1 1 19 31 10 o 22.68041 4.292832  6.864707       2.271367  2.622487       3.519013  9.894196       2.973781  16.42376 6.723866  28.93707 5.338843  -12.51331      8.585664 
1 1 1 19 31 11 o 50.23147 3.521557  0.000000       0.000000  ?              ?         27.70478       3.537859  ?        ?         50.23147 3.521557  ?              ?        
1 1 1 19 31 12 f 29.08012 3.663030  10.73645       2.028015  7.234259       2.755757  14.87391       2.995286  22.65286 5.990075  35.50737 4.217837  -12.85451      7.326060 
1 1 1 19 32 0  o 8.556910 2.830441  1.152496       0.6450140 1.515050       0.7118721 -0.5102030     1.524483  10.74778 3.690232  6.366043 4.292759  0.000000       0.000000 
1 1 1 19 32 1  o 43.75239 0.8567848 19.16185       0.7340221 18.99646       0.9443222 19.41432       1.166727  43.52843 1.084719  43.97635 1.326539  -0.4479141     1.713570 
1 1 1 19 32 2  o 31.61040 0.9959593 9.605809       0.5748948 9.032562       0.6764489 11.09670       1.090904  30.01088 1.127006  33.20992 1.642436  -3.199039      1.991919 
1 1 1 19 32 3  o 40.23312 1.110663  16.27863       0.8935778 16.29402       1.253369  16.26272       1.274311  40.25445 1.556807  40.21179 1.584500  0.4266357E-01  2.221326 
1 1 1 19 32 4  o 52.70711 1.087300  27.95976       1.143266  28.20710       1.566085  27.67755       1.672835  52.96836 1.478321  52.44586 1.594821  0.5225067      2.174601 
1 1 1 19 32 5  o 42.69643 1.162292  18.25537       0.9832758 17.48504       1.293521  19.30975       1.513332  41.65657 1.552602  43.73628 1.730064  -2.079708      2.324585 
1 1 1 19 32 6  o 24.92287 2.050814  6.526462       0.9990634 5.256065       1.464070  7.633541       1.366726  22.51389 3.251482  27.33186 2.500243  -4.817976      4.101628 
1 1 1 19 32 7  o 10.23987 3.059957  0.3726327      1.012420  0.5949177      1.194152  -0.1955407     1.909172  9.896893 3.967983  10.58284 4.659233  -0.6859512     6.119914 
1 1 1 19 32 8  o 9.702923 3.106060  -0.5007899     1.091009  -0.5986776     1.245071  -0.1770457     2.264283  7.945107 3.607985  11.46074 5.056963  -3.515632      6.212120 
1 1 1 19 32 9  o 13.53658 4.057929  0.9595346      1.904317  -0.9573054     3.477413  1.780618       2.275920  12.98980 5.936635  14.08337 5.533852  -1.093564      8.115858 
1 1 1 19 32 10 o 13.92832 5.937165  1.330678       2.914540  1.330678       2.914540  ?              ?         13.92832 5.937165  ?        ?         ?              ?        
1 1 1 19 32 11 o 9.472859 3.217759  -3.199335      1.864206  -6.102384      2.678508  -0.4719840     2.596189  7.887989 3.944100  11.05773 5.085269  -3.169741      6.435518 
1 1 1 19 32 12 o 12.52397 3.823380  1.240207       1.765283  0.6752387      2.518579  1.785779       2.474966  11.87671 5.274903  13.17123 5.536096  -1.294520      7.646761 
1 1 1 19 33 0  o 42.83205 2.226266  17.56540       1.048036  17.31314       1.093009  20.44308       3.691607  41.50366 1.319695  44.16045 4.252464  0.000000       0.000000 
1 1 1 19 33 1  o 27.74886 1.029528  7.686610       0.5554007 7.520753       0.7034108 7.961205       0.9050847 27.36964 1.285020  28.12809 1.608863  -0.7584553     2.059057 
1 1 1 19 33 2  o 55.53739 0.8772516 30.84114       0.9498396 30.41742       1.210764  31.51922       1.531668  55.06680 1.099360  56.00798 1.367366  -0.9411850     1.754503 
1 1 1 19 33 3  o 28.56974 1.378067  8.253756       0.7873892 8.166520       1.108054  8.342740       1.119101  28.41713 1.949623  28.72234 1.948137  -0.3052063     2.756133 
1 1 1 19 33 4  o 53.77418 1.069599  29.13805       1.143144  29.09352       1.533030  29.19382       1.715639  53.75121 1.426042  53.79715 1.594544  -0.4594040E-01 2.139198 
1 1 1 19 33 5  o 39.56030 1.360048  15.90986       1.064546  15.47781       1.615969  16.24112       1.414966  39.04344 2.069450  40.07716 1.765303  -1.033718      2.720095 
1 1 1 19 33 6  f 25.40409 1.951945  6.505622       0.9804543 7.950547       1.518096  5.471626       1.284210  27.77798 2.732553  23.03020 2.788100  4.747784       3.903889 
1 1 1 19 33 7  o 15.71187 2.991253  2.967648       1.000810  3.692686       1.221980  1.490446       1.744228  18.49979 3.431382  12.92395 4.900611  5.575846       5.982505 
1 1 1 19 33 8  o 17.79690 4.134971  3.911540       1.741562  1.502809       3.580768  4.657876       1.993191  15.53217 6.599607  20.06162 4.983687  -4.529450      8.269942 
1 1 1 19 33 9  o 24.78842 4.140139  7.411334       1.953482  8.761770       3.300504  6.683170       2.423582  26.04014 6.379048  23.53671 5.279275  2.503429       8.280278 
1 1 1 19 33 10 o 19.70399 4.316974  5.264938       1.866777  5.183350       2.491568  5.369351       2.818623  19.72616 5.878903  19.68183 6.323255  0.4433632E-01  8.633948 
1 1 1 19 33 11 o 12.29388 3.881307  0.1759745      1.879211  2.188877       3.128297  -0.9604996     2.350588  14.43613 6.152250  10.15164 4.733708  4.284487       7.762614 
1 1 1 19 34 0  o 59.63449 3.722321  37.76037       3.692921  38.38771       7.555552  37.56346       4.232996  58.90873 6.553647  60.36025 3.531628  0.000000       0.000000 
1 1 1 19 34 1  o 33.90021 0.9392947 11.59625       0.6284258 11.78558       0.8281877 11.33929       0.9648379 34.24475 1.209219  33.55566 1.437668  0.6890869      1.878589 
1 1 1 19 34 2  f 42.12901 0.8869418 18.10158       0.7296432 19.21217       0.9527940 16.52674       1.134595  43.74206 1.089105  40.51596 1.400183  3.226097       1.773884 
1 1 1 19 34 3  o 7.569438 2.395206  -0.3673312     0.7336417 -0.4390077     1.164601  -0.3201731     0.9446418 7.915288 3.548455  7.223587 3.218153  0.6917019      4.790411 
1 1 1 19 34 4  o 13.03529 2.817891  1.835035       0.7995198 1.633516       1.263364  1.969661       1.032605  12.60743 4.237464  13.46314 3.715635  -0.8557081     5.635783 
1 1 1 19 34 5  o 30.28350 1.597983  9.337953       0.9639708 9.677045       1.438786  9.061761       1.298503  30.75832 2.338856  29.80869 2.178061  0.9496269      3.195966 
1 1 1 19 34 6  o 11.00229 3.088957  0.8361775      0.9844074 0.7964809      1.235567  0.9051706      1.628891  10.43046 4.082419  11.57411 4.636861  -1.143648      6.177915 
1 1 1 19 34 7  o 16.32955 4.350126  2.241521       1.657079  4.475459       3.568522  1.627393       1.871038  19.34219 7.071756  13.31690 5.068002  6.025292       8.700252 
1 1 1 19 34 8  o 14.45724 3.713908  2.195867       1.638247  -2.739915      3.430889  3.653630       1.864542  11.42142 5.448165  17.49306 5.048759  -6.071645      7.427817 
1 1 1 19 34 9  o 22.49056 3.868119  6.429027       1.726445  7.369710       2.529455  5.608606       2.362238  24.17090 5.373330  20.81021 5.565671  3.360687       7.736238 
1 1 1 19 34 10 o 21.91901 3.808088  6.635278       1.983651  2.515406       2.785374  10.87522       2.825672  14.27929 5.929589  29.55873 4.779760  -15.27944      7.616175 
1 1 1 19 34 11 o 17.44792 4.408761  4.651971       1.946253  4.316280       3.168779  4.855315       2.466255  16.66036 6.534302  18.23548 5.920437  -1.575127      8.817521 
1 1 1 19 35 0  o 37.17638 3.033829  17.17837       1.106947  17.77553       1.168361  11.94198       3.459789  42.01556 1.393756  32.33720 5.905415  0.000000       0.000000 
1 1 1 19 35 1  o 48.87971 0.9097494 24.02083       0.8871401 23.73948       1.209332  24.34865       1.305377  48.57993 1.244683  49.17950 1.327155  -0.5995750     1.819499 
1 1 1 19 35 2  o 10.13638 2.709712  0.8502368      0.7073429 0.6724717      1.333350  0.9198592      0.8344411 10.44378 4.190535  9.828981 3.436505  0.6147976      5.419424 
1 1 1 19 35 3  f 14.84406 3.130444  2.455695       1.008558  2.778187       1.339350  2.033333       1.532771  15.81746 4.172956  13.87067 4.667459  1.946788       6.260889 
1 1 1 19 35 4  o 30.35514 1.860624  9.395309       1.124055  10.54123       1.691488  8.489045       1.504244  31.99259 2.643562  28.71770 2.619019  3.274895       3.721247 
1 1 1 19 35 5  o 13.34468 3.146591  1.878965       1.014651  2.390180       1.344524  1.202678       1.546437  14.70546 4.301286  11.98391 4.593809  2.721549       6.293182 
1 1 1 19 35 6  o 12.98443 3.914968  0.6957524      1.607485  1.237320       3.132686  0.5021880      1.872851  14.60274 6.187346  11.36612 4.798401  3.236628       7.829936 
1 1 1 19 35 7  o 29.35765 3.238609  0.000000       0.000000  ?              ?         9.168481       1.901559  ?        ?         29.35765 3.238609  ?              ?        
1 1 1 19 35 8  o 30.11037 3.451091  11.89737       1.821355  6.330467       2.795542  16.00330       2.400847  21.65084 6.160642  38.56990 3.112333  -16.91906      6.902183 
1 1 1 19 35 9  o 10.92458 3.474637  0.1116228      1.597908  0.6389071      2.318458  -0.3654677     2.205348  11.56360 5.107816  10.28555 4.711967  1.278048       6.949275 
1 1 1 19 35 10 o 12.37814 3.549957  0.1953474      1.704733  -3.754549      2.479467  3.736403       2.347642  8.432034 4.153037  16.32425 5.758565  -7.892214      7.099915 
1 1 1 19 36 0  o 22.46104 3.777201  4.962917       0.7852201 4.787805       0.8138356 7.322499       2.987418  21.54759 1.917220  23.37449 7.307070  0.000000       0.000000 
1 1 1 19 36 1  o 18.03083 2.060093  2.992926       0.6732460 4.319126       1.338934  2.544161       0.7788686 20.31595 3.295278  15.74572 2.473271  4.570231       4.120185 
1 1 1 19 36 2  o 38.81835 1.450577  15.33577       1.122358  15.38024       1.657462  15.29812       1.525273  38.84234 2.133576  38.79436 1.965844  0.4798126E-01  2.901154 
1 1 1 19 36 3  f 10.98836 3.540314  0.1707132E-01  1.173033  -2.080589      3.648642  0.2588819      1.238800  12.64606 5.897164  9.330649 3.919023  3.315413       7.080628 
1 1 1 19 36 4  o 13.43162 3.699871  1.654593       1.229351  -0.5544665     3.386743  1.989833       1.319339  13.31091 6.005408  13.55233 4.323340  -0.2414169     7.399743 
1 1 1 19 36 5  o 18.65139 3.443044  4.904584       1.420953  -0.1900207E-01 3.356229  5.979875       1.568461  13.52593 6.044787  23.77685 3.298295  -10.25092      6.886088 
1 1 1 19 36 6  o 14.99447 6.386586  1.681114       3.367774  1.681114       3.367774  ?              ?         14.99447 6.386586  ?        ?         ?              ?        
1 1 1 19 36 7  o 11.77998 3.413593  0.6414736      1.455340  -1.818430      2.304713  2.272850       1.876873  9.504339 4.505263  14.05561 5.129626  -4.551273      6.827185 
1 1 1 19 36 8  o 11.96548 3.590510  1.118891       1.449694  0.8409908      2.507178  1.258468       1.776840  12.18115 5.351229  11.74981 4.788675  0.4313478      7.181021 
1 1 1 19 36 9  o 16.29479 5.763305  3.630454       2.352901  3.630454       2.352901  ?              ?         16.29479 5.763305  ?        ?         ?              ?        
1 1 1 19 37 0  o 32.25621 4.001544  11.22996       2.516378  11.22996       2.516378  11.22996       2.516378  32.25621 4.001544  32.25621 4.001544  0.000000       0.000000 
1 1 1 19 37 1  o 29.33466 4.171745  9.279917       2.447534  9.279917       2.447534  ?              ?         29.33466 4.171745  ?        ?         ?              ?        
1 1 1 19 37 2  o 28.89949 3.445476  13.15903       1.414066  4.156274       3.066386  15.59067       1.593633  18.69710 6.582751  39.10189 2.037796  -20.40479      6.890952 
1 1 1 19 37 3  o 23.63363 3.336212  8.899985       1.322782  1.993463       3.053299  10.49577       1.467665  15.31068 6.264827  31.95658 2.296342  -16.64590      6.672424 
1 1 1 19 37 4  o 22.93024 3.592291  6.629953       1.283200  5.286266       3.103479  6.907039       1.409309  20.14506 6.641499  25.71543 2.740202  -5.570370      7.184581 
1 1 1 19 37 5  o 23.64490 3.189492  8.776899       1.472257  1.353236       2.764315  11.71651       1.739494  13.79312 5.826622  33.49668 2.596517  -19.70356      6.378983 
1 1 1 19 37 6  o 15.68557 3.598715  3.232802       1.437106  0.8127859      2.663052  4.227118       1.706996  12.67534 5.542006  18.69580 4.592296  -6.020464      7.197431 
1 1 1 19 37 7  o 9.696894 3.183274  -0.6289563     1.392443  -0.9574362     2.500069  -0.4812360     1.676555  10.35539 4.847624  9.038396 4.127163  1.316997       6.366548 
1 1 1 19 37 8  o 20.80735 3.258782  6.018192       1.581002  1.340088       2.454130  9.337132       2.067104  12.76411 5.444709  28.85059 3.582428  -16.08648      6.517564 
1 1 1 19 38 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 19 38 1  o 12.43101 5.285482  0.7676156      2.299475  0.7676156      2.299475  ?              ?         12.43101 5.285482  ?        ?         ?              ?        
1 1 1 19 38 2  o 16.41516 6.131719  3.138405       2.704956  3.138405       2.704956  ?              ?         16.41516 6.131719  ?        ?         ?              ?        
1 1 1 19 38 3  o 9.833920 2.958598  -0.1577679     1.199488  -7.518925      2.947487  1.303282       1.313141  8.119252 4.085400  11.54859 4.280505  -3.429337      5.917196 
1 1 1 19 38 4  o 21.65469 3.216877  6.588775       1.241763  3.296534       2.441818  7.737186       1.442169  16.21548 5.857474  27.09390 2.661428  -10.87842      6.433755 
1 1 1 19 38 5  o 21.20451 3.353305  5.814775       1.270597  4.449372       2.511968  6.284224       1.472916  18.22861 5.975151  24.18041 3.045681  -5.951803      6.706609 
1 1 1 19 38 6  o 14.77292 3.786052  2.904797       1.404029  2.676501       2.553574  3.003719       1.680914  14.37623 5.786438  15.16961 4.884043  -0.7933826     7.572104 
1 1 1 19 38 7  o 9.069248 3.009168  -1.232428      1.404315  -3.134277      2.405110  -0.2486419     1.729805  8.664907 4.228981  9.473590 4.282065  -0.8086824     6.018336 
1 1 1 19 38 8  o 18.16646 3.741813  4.745099       1.555976  2.932777       2.445965  5.977028       2.016626  14.72282 5.747713  21.61010 4.792543  -6.887277      7.483627 
1 1 1 19 39 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 19 39 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 19 39 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 19 39 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 19 39 4  o 24.56147 2.922310  9.478668       1.337957  1.747677       2.254878  13.67964       1.662189  13.06368 5.370983  36.05926 2.304802  -22.99558      5.844619 
1 1 1 19 39 5  o 20.47473 3.187641  6.350847       1.367850  1.935137       2.536713  8.161108       1.624208  13.54867 5.644476  27.40079 2.963798  -13.85212      6.375281 
1 1 1 19 39 6  o 14.23503 4.822269  0.000000       0.000000  ?              ?         2.556014       1.636133  ?        ?         14.23503 4.822269  ?              ?        
1 1 1 19 40 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 19 40 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 19 40 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 19 40 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 19 40 4  o 11.04025 4.975434  0.7287073E-01  2.318249  0.7287073E-01  2.318249  ?              ?         11.04025 4.975434  ?        ?         ?              ?        
1 1 1 19 40 5  o 9.570101 4.599755  -2.060105      2.565377  -2.060105      2.565377  ?              ?         9.570101 4.599755  ?        ?         ?              ?        
1 1 1 19 41 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 19 41 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 19 41 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 19 41 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 20 0  0  f 126.6808 2.430507  160.7033       6.152918  160.7033       6.152918  160.7033       6.152918  126.6808 2.430507  126.6808 2.430507  0.000000       0.000000 
1 1 1 20 0  1  o 155.6320 2.980802  241.9626       9.232506  229.0807       12.45443  257.6774       13.75583  151.0587 4.129202  160.2052 4.300047  0.000000       0.000000 
1 1 1 20 0  2  o 33.41241 3.330856  12.06882       1.925641  11.00547       3.301983  12.61684       2.370472  31.82687 5.700128  34.99794 3.447745  0.000000       0.000000 
1 1 1 20 0  3  f 197.6327 3.196797  394.0226       11.97172  386.2729       20.36236  398.1164       14.79983  196.0087 5.202364  199.2567 3.716646  0.000000       0.000000 
1 1 1 20 0  4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 20 0  5  f 59.57626 2.010561  30.62748       1.664901  28.85143       1.776722  43.41964       4.768307  53.62606 1.660087  65.52645 3.662451  0.000000       0.000000 
1 1 1 20 0  6  o 14.72111 2.850501  2.715430       0.7487957 3.514618       1.033482  1.832280       1.086414  18.07426 3.110716  11.36795 4.777538  0.000000       0.000000 
1 1 1 20 0  7  o 73.77081 1.310069  54.60594       1.928550  56.17429       2.699731  52.97165       2.755901  74.86017 1.805514  72.68147 1.898746  0.000000       0.000000 
1 1 1 20 0  8  o 36.61303 1.424701  13.15048       1.020324  11.36766       1.309885  15.90120       1.627060  33.52893 1.967472  39.69712 2.061104  0.000000       0.000000 
1 1 1 20 0  9  o 62.29399 1.438690  38.77258       1.783648  42.42275       2.629389  35.66117       2.427597  65.00584 2.026760  59.58215 2.042441  0.000000       0.000000 
1 1 1 20 0  10 o 49.74675 1.852035  24.87471       1.837087  24.87471       1.837087  24.87471       1.837087  49.74675 1.852035  49.74675 1.852035  0.000000       0.000000 
1 1 1 20 0  11 f 82.34781 2.422842  68.97162       3.433091  67.38512       6.831881  69.50758       3.970860  81.51109 4.214631  83.18452 2.391140  0.000000       0.000000 
1 1 1 20 0  12 o 12.34111 5.442997  1.443507       1.283139  1.483328       1.307942  0.4233531      6.620131  9.963757 5.153274  14.71847 9.588984  0.000000       0.000000 
1 1 1 20 0  13 o 53.02501 1.882360  28.38133       1.756359  28.26023       2.051865  28.71327       3.397173  52.97415 1.942364  53.07588 3.224956  0.000000       0.000000 
1 1 1 20 0  14 o 78.93756 1.813684  63.36361       2.768128  64.86459       3.530499  60.96843       4.459808  80.26098 2.203058  77.61414 2.881725  0.000000       0.000000 
1 1 1 20 0  15 o 12.00037 4.788319  -0.5144103     1.214853  -1.245163      1.283215  5.800990       3.772374  4.945574 3.491571  19.05516 8.917451  0.000000       0.000000 
1 1 1 20 0  16 o 13.32565 4.173667  3.035641       1.480207  3.856131       1.589387  -2.328436      4.063878  17.33419 5.263302  9.317121 6.478862  0.000000       0.000000 
1 1 1 20 0  17 o 7.726618 3.819709  -0.7186778     1.475426  -0.4588446     1.594638  -2.264151      3.889069  6.477505 4.374858  8.975730 6.262693  0.000000       0.000000 
1 1 1 20 0  18 o 7.847365 3.794583  -0.7365072     1.557647  -1.357625      1.859776  0.7230505      2.850914  6.074907 4.264825  9.619823 6.277475  0.000000       0.000000 
1 1 1 20 1  0  o 59.10532 1.153992  34.97882       1.362982  34.97882       1.362982  34.97882       1.362982  59.10532 1.153992  59.10532 1.153992  0.000000       0.000000 
1 1 1 20 1  1  o 95.25287 1.385623  91.01316       2.604503  92.14716       3.427063  89.46269       4.007264  95.96303 1.785617  94.54270 2.119288  1.420326       2.771247 
1 1 1 20 1  2  f 97.00698 1.283235  94.16848       2.489616  93.42488       3.514222  94.91771       3.527514  96.62239 1.818534  97.39157 1.810995  -0.7691803     2.566470 
1 1 1 20 1  3  o 227.2328 2.086137  517.4514       9.480771  517.5891       13.40462  517.3134       13.41105  227.2632 2.949140  227.2023 2.951346  0.6089783E-01  4.172274 
1 1 1 20 1  4  o 99.16532 1.198243  98.20776       2.367563  96.21196       3.197913  100.6286       3.521975  98.05529 1.630668  100.2754 1.756152  -2.220062      2.396487 
1 1 1 20 1  5  o 93.64581 1.062920  87.67905       1.976454  87.14831       2.637693  88.35858       2.984598  93.32645 1.413154  93.96517 1.588141  -0.6387177     2.125840 
1 1 1 20 1  6  o 18.97725 1.839732  3.914151       0.6245249 2.892147       1.023374  4.520626       0.7883416 16.70480 3.177676  21.24969 1.854948  -4.544895      3.679465 
1 1 1 20 1  7  o 58.92298 0.8840801 34.76550       1.039508  35.13087       1.427218  34.35268       1.517066  59.25426 1.204317  58.59170 1.294608  0.6625633      1.768160 
1 1 1 20 1  8  o 10.17574 2.345166  0.9497750      0.5757211 0.4553823      0.8175448 1.436141       0.8108814 8.561243 3.326917  11.79024 3.306182  -3.228999      4.690332 
1 1 1 20 1  9  f 81.55523 1.080825  66.58946       1.753849  66.60107       2.363538  66.57523       2.616314  81.56784 1.448817  81.54262 1.604262  0.2522278E-01  2.161649 
1 1 1 20 1  10 o 28.66331 1.342637  8.268531       0.7662325 7.516264       1.098104  8.982369       1.069688  27.38380 2.005025  29.94282 1.786217  -2.559025      2.685274 
1 1 1 20 1  11 o 48.55796 1.236799  23.29583       1.165023  24.97458       1.923688  22.32347       1.464048  49.90860 1.927211  47.20732 1.550658  2.701286       2.473597 
1 1 1 20 1  12 o 38.71230 1.980508  15.76487       1.242668  14.02547       2.642282  16.25885       1.408113  37.17487 3.553855  40.24974 1.749219  -3.074871      3.961017 
1 1 1 20 1  13 o 39.79512 1.293054  15.87935       1.026886  16.54493       1.513682  15.31185       1.397714  40.56116 1.865925  39.02907 1.790607  1.532089       2.586107 
1 1 1 20 1  14 o 12.29468 2.811666  1.395507       0.8446091 2.308552       1.209521  0.5265716      1.179943  14.72150 4.003104  9.867854 3.949308  4.853645       5.623333 
1 1 1 20 1  15 o 44.17854 2.059174  17.36310       1.429519  24.45723       3.517174  15.95930       1.564578  48.61288 3.617533  39.74421 1.968309  8.868668       4.118348 
1 1 1 20 1  16 o 8.464206 2.713363  -0.9474784     1.044833  -2.177916      1.543184  0.9400275E-01  1.419755  7.321938 3.530975  9.606474 4.120871  -2.284536      5.426726 
1 1 1 20 1  17 o 8.794493 2.791243  -0.5284372     1.045878  0.9538963E-01  1.388850  -1.345617      1.589579  9.414310 4.057972  8.174675 3.833668  1.239635       5.582486 
1 1 1 20 1  18 f 10.80703 3.145146  0.6805090      1.138649  1.537184       1.619054  -0.1578708     1.601672  12.24007 4.697988  9.373992 4.182903  2.866075       6.290291 
1 1 1 20 2  0  o 193.1641 2.910444  373.6881       11.23815  373.6881       11.23815  373.6881       11.23815  193.1641 2.910444  193.1641 2.910444  0.000000       0.000000 
1 1 1 20 2  1  o 182.1465 2.196929  332.5930       7.848656  333.3240       10.15758  331.5101       12.36430  182.4297 2.783969  181.8633 3.399338  0.5663910      4.393858 
1 1 1 20 2  2  o 88.72440 1.262146  78.77520       2.239648  78.89248       3.163174  78.65730       3.171524  88.79074 1.781252  88.65804 1.788628  0.1326981      2.524291 
1 1 1 20 2  3  o 135.4869 1.428463  182.8751       3.818564  188.9848       5.949688  178.5955       4.979452  137.3918 2.165228  133.5820 1.863819  3.809784       2.856927 
1 1 1 20 2  4  o 112.5498 1.228906  126.3981       2.720973  124.7532       3.531150  128.8022       4.269103  111.6583 1.581230  113.4412 1.881636  -1.782906      2.457813 
1 1 1 20 2  5  o 139.2194 1.644240  193.4618       4.291379  192.2304       5.218671  196.0336       7.541488  138.5754 1.882972  139.8634 2.696018  -1.288071      3.288480 
1 1 1 20 2  6  o 83.59502 1.048701  69.91029       1.752911  68.96020       2.447013  70.91171       2.512256  83.01221 1.473887  84.17784 1.492232  -1.165634      2.097403 
1 1 1 20 2  7  o 97.58884 1.067919  94.89381       2.077554  90.31905       2.804179  100.4604       3.093255  94.99521 1.475958  100.1825 1.543811  -5.187248      2.135838 
1 1 1 20 2  8  o 18.67882 1.664801  3.545905       0.6089941 2.719085       0.8607209 4.374751       0.8617753 16.46288 2.614126  20.89476 2.062181  -4.431877      3.329602 
1 1 1 20 2  9  o 68.70111 1.064742  47.18876       1.461019  48.38371       2.132018  46.13078       2.006111  69.51863 1.533415  67.88358 1.477612  1.635048       2.129483 
1 1 1 20 2  10 o 33.22320 1.771800  11.73080       0.9485536 9.978440       2.010644  12.23246       1.075795  31.49552 3.191952  34.95088 1.539009  -3.455357      3.543601 
1 1 1 20 2  11 o 109.4627 1.386509  119.5295       2.978907  116.9994       3.839828  123.3541       4.721012  108.0426 1.776997  110.8828 2.128829  -2.840187      2.773018 
1 1 1 20 2  12 o 111.8298 1.443255  125.2113       3.159028  123.4343       4.055738  127.9523       5.037166  110.8795 1.828895  112.7802 2.233178  -1.900757      2.886510 
1 1 1 20 2  13 o 91.41576 1.334790  84.15562       2.403945  83.51898       3.728302  84.60866       3.145019  91.07220 2.046894  91.75932 1.713733  -0.6871109     2.669580 
1 1 1 20 2  14 o 41.11595 1.326288  16.98507       1.089506  17.94319       1.582403  16.12149       1.502303  42.21635 1.874159  40.01555 1.877149  2.200802       2.652576 
1 1 1 20 2  15 o 14.48346 2.836192  2.259207       0.8718794 1.612174       1.251433  2.869518       1.215403  12.65217 4.217404  16.31476 3.793341  -3.662588      5.672383 
1 1 1 20 2  16 o 21.82571 2.366945  4.979535       1.028190  5.018504       1.532558  4.947639       1.386543  21.85671 3.505922  21.79470 3.180917  0.6200790E-01  4.733891 
1 1 1 20 2  17 o 21.80703 2.836241  5.093871       1.193008  7.065333       1.841694  3.668511       1.565977  25.70388 3.582521  17.91018 4.398023  7.793701       5.672482 
1 1 1 20 2  18 o 10.85138 3.166171  0.7825315      1.128116  1.339947       1.614153  0.2502920      1.577280  11.82461 4.655913  9.878144 4.291972  1.946467       6.332342 
1 1 1 20 3  0  o 33.19298 1.448765  11.08290       0.9578296 11.08290       0.9578296 11.08290       0.9578296 33.19298 1.448765  33.19298 1.448765  0.000000       0.000000 
1 1 1 20 3  1  o 130.9875 1.679802  171.3925       4.303269  169.9630       5.523277  173.6007       6.864575  130.3095 2.119292  131.6654 2.606826  -1.355865      3.359604 
1 1 1 20 3  2  o 92.55578 1.337213  86.43460       2.288278  83.88755       4.082524  87.60136       2.763119  91.53892 2.229939  93.57264 1.476457  -2.033722      2.674426 
1 1 1 20 3  3  o 23.74775 1.445945  5.797815       0.6668654 6.518937       0.8818426 4.834601       1.019174  25.52263 1.727570  21.97286 2.319165  3.549765       2.891889 
1 1 1 20 3  4  o 80.76132 1.057166  65.81747       1.689698  70.10316       2.279426  60.58998       2.517454  83.70837 1.361528  77.81429 1.617604  5.894081       2.114332 
1 1 1 20 3  5  o 46.45863 0.8495589 21.64283       0.7864885 22.25469       1.076390  20.94201       1.151978  47.16568 1.141073  45.75158 1.258949  1.414101       1.699118 
1 1 1 20 3  6  o 89.78625 1.165993  80.23292       2.069414  77.83142       2.708508  83.60094       3.207567  88.18678 1.535665  91.38573 1.754961  -3.198944      2.331985 
1 1 1 20 3  7  o 51.65759 0.8908654 26.66656       0.9196069 25.88426       1.268759  27.53240       1.334793  50.86079 1.247287  52.45438 1.272337  -1.593590      1.781731 
1 1 1 20 3  8  o 23.14530 1.628087  5.256953       0.6932617 5.660295       1.279386  5.089293       0.8248580 23.74949 2.693503  22.54111 1.829675  1.208378       3.256174 
1 1 1 20 3  9  o 117.0151 1.570087  136.1725       3.542378  141.2865       5.896814  133.2850       4.430998  118.6851 2.484227  115.3451 1.920756  3.339943       3.140173 
1 1 1 20 3  10 f 25.53737 1.518374  6.700497       0.7560515 5.536945       1.136660  7.623760       1.012513  23.49066 2.419388  27.58408 1.835321  -4.093422      3.036749 
1 1 1 20 3  11 o 94.20303 1.233250  88.46770       2.300690  92.23411       3.540190  85.71397       3.027068  95.91668 1.845451  92.48939 1.636441  3.427292       2.466501 
1 1 1 20 3  12 f 19.71248 2.204453  4.108135       0.8056662 2.474350       1.119925  5.860614       1.159894  15.30095 3.695826  24.12401 2.404024  -8.823055      4.408907 
1 1 1 20 3  13 o 59.21085 1.573288  35.79640       1.637290  34.43137       3.165667  36.29488       1.913028  58.30792 2.714612  60.11378 1.591172  -1.805862      3.146577 
1 1 1 20 3  14 o 18.59942 2.401736  3.606846       0.8656831 4.480730       1.250896  2.803621       1.199258  20.98794 2.980035  16.21090 3.767324  4.777039       4.803472 
1 1 1 20 3  15 o 30.01404 1.555080  9.144041       0.9279049 9.003298       1.383959  9.258977       1.250655  29.78053 2.323596  30.24755 2.067366  -0.4670162     3.110161 
1 1 1 20 3  16 o 24.75072 2.115742  6.372465       1.043724  6.002754       1.507909  6.712502       1.446127  24.01472 3.139550  25.48673 2.837020  -1.472008      4.231484 
1 1 1 20 3  17 o 11.32886 3.040530  0.6916500      1.111087  -1.250233      1.670892  2.230967       1.487651  8.518122 3.979377  14.13961 4.598244  -5.621485      6.081060 
1 1 1 20 3  18 f 16.94555 3.912622  3.785707       1.439952  3.470150       2.980112  3.881819       1.644687  16.12629 6.333700  17.76480 4.595509  -1.638512      7.825245 
1 1 1 20 4  0  o 140.2845 2.730213  197.1740       7.653658  197.1740       7.653658  197.1740       7.653658  140.2845 2.730213  140.2845 2.730213  0.000000       0.000000 
1 1 1 20 4  1  o 55.48604 1.281156  25.66236       1.156078  22.57995       1.271865  40.31672       2.773188  47.50921 1.338545  63.46287 2.184890  -15.95366      2.562313 
1 1 1 20 4  2  o 8.544522 2.298652  0.1886996      0.5855473 -0.4273291     0.7572725 1.104652       0.9233963 6.256824 2.830381  10.83222 3.622726  -4.575397      4.597303 
1 1 1 20 4  3  o 67.19072 0.9392602 45.06075       1.202340  44.82219       1.486955  45.51131       2.043509  66.93893 1.110680  67.44250 1.515001  -0.5035706     1.878520 
1 1 1 20 4  4  o 63.45644 0.9440518 40.71677       1.140499  41.74653       1.420627  38.84980       1.912851  64.60174 1.099527  62.31115 1.534919  2.290585       1.888104 
1 1 1 20 4  5  o 70.66155 1.166078  50.58036       1.565199  51.99710       1.946333  47.98707       2.633296  72.08884 1.349955  69.23426 1.901729  2.854584       2.332155 
1 1 1 20 4  6  o 47.45560 0.9096807 22.53869       0.8630597 21.80862       1.220033  23.26999       1.221069  46.68576 1.306644  48.22546 1.266000  -1.539700      1.819361 
1 1 1 20 4  7  o 70.88048 1.081515  50.59274       1.484961  51.55382       1.888716  49.03690       2.403095  71.77604 1.315701  69.98492 1.716866  1.791115       2.163030 
1 1 1 20 4  8  o 131.5706 1.320583  173.3434       3.473788  175.7880       4.991549  171.0473       4.837431  132.4677 1.884062  130.6734 1.850963  1.794388       2.641165 
1 1 1 20 4  9  o 111.9777 1.434577  125.4986       3.210730  129.8119       4.643742  121.5482       4.444148  113.8176 2.039993  110.1378 2.017540  3.679840       2.869153 
1 1 1 20 4  10 o 88.56158 1.258138  78.49640       2.212259  77.91072       2.950613  79.24831       3.343261  88.19429 1.672792  88.92889 1.879738  -0.7345963     2.516277 
1 1 1 20 4  11 o 67.39121 1.083189  45.32604       1.455237  47.55189       2.164551  43.49018       1.965805  68.89208 1.570972  65.89034 1.491725  3.001740       2.166379 
1 1 1 20 4  12 o 116.8360 1.295704  137.0736       3.027314  134.2170       4.271266  139.9570       4.291342  115.6089 1.847290  118.0631 1.817393  -2.454163      2.591409 
1 1 1 20 4  13 o 34.93924 2.098166  12.69740       1.293641  13.05737       1.521651  11.75894       2.456918  35.98920 2.114038  33.88928 3.624919  2.099922       4.196331 
1 1 1 20 4  14 o 33.69257 1.517093  11.39801       1.011310  11.82761       1.560317  11.08680       1.328019  34.21793 2.279970  33.16722 2.002005  1.050716       3.034187 
1 1 1 20 4  15 o 22.19527 2.153087  5.112375       0.9442308 4.612951       1.402114  5.526834       1.277286  21.13816 3.316545  23.25237 2.746573  -2.114204      4.306174 
1 1 1 20 4  16 o 10.36546 2.997173  0.5565167      0.9877689 0.6876953      1.402332  0.4273453      1.391563  10.62741 4.283711  10.10352 4.193089  0.5238924      5.994346 
1 1 1 20 4  17 o 36.90346 4.181069  15.65219       1.803546  15.47685       1.909614  17.10033       5.487929  38.67895 2.468544  35.12796 7.989471  3.550991       8.362139 
1 1 1 20 4  18 o 17.00415 3.271381  3.602673       1.145090  3.262934       1.599887  3.959509       1.639648  16.13414 4.683301  17.87415 4.568855  -1.740007      6.542763 
1 1 1 20 5  0  o 92.73537 2.085647  86.17022       3.863914  86.17022       3.863914  86.17022       3.863914  92.73537 2.085647  92.73537 2.085647  0.000000       0.000000 
1 1 1 20 5  1  o 174.0874 1.675127  302.6615       5.623128  300.5009       7.057227  306.4183       9.305864  173.2677 2.036510  174.9070 2.660232  -1.639313      3.350254 
1 1 1 20 5  2  o 220.8683 2.182248  490.5087       9.592974  507.0711       13.07490  471.1979       14.11811  224.9486 2.906197  216.7881 3.256202  8.160477       4.364497 
1 1 1 20 5  3  o 87.83487 1.035539  77.08286       1.731026  76.84013       2.139347  77.54308       2.945830  87.64211 1.220502  88.02762 1.673242  -0.3855057     2.071078 
1 1 1 20 5  4  o 134.3461 2.178986  180.7118       5.854766  180.7118       5.854766  ?              ?         134.3461 2.178986  ?        ?         ?              ?        
1 1 1 20 5  5  f 118.0836 1.784577  138.4219       3.432124  137.4978       3.855083  141.9536       7.536453  117.2098 1.644523  118.9573 3.167712  -1.747559      3.569154 
1 1 1 20 5  6  o 91.33220 1.013229  83.40234       1.849621  81.47263       2.560587  85.50780       2.674659  90.22916 1.418935  92.43525 1.446774  -2.206093      2.026458 
1 1 1 20 5  7  o 32.15685 1.232710  10.39696       0.7267420 10.24393       1.321239  10.46335       0.8702094 31.97847 2.065827  32.33522 1.345606  -0.3567505     2.465420 
1 1 1 20 5  8  o 67.45726 1.117342  45.86117       1.485084  47.45613       1.959258  43.70736       2.276777  68.85292 1.422785  66.06159 1.723223  2.791328       2.234684 
1 1 1 20 5  9  o 93.54091 1.334873  86.30817       2.357069  83.70120       2.869936  91.71101       4.131575  91.43051 1.569463  95.65131 2.159707  -4.220795      2.669746 
1 1 1 20 5  10 o 105.7484 1.327305  111.7868       2.803468  106.6042       3.846005  117.6624       4.095117  103.1412 1.864436  108.3556 1.889665  -5.214432      2.654610 
1 1 1 20 5  11 o 59.33709 1.086406  35.13463       1.278036  36.30741       1.953994  34.25780       1.689541  60.19255 1.623120  58.48162 1.444506  1.710930       2.172813 
1 1 1 20 5  12 o 74.42574 1.150185  55.45083       1.700748  56.61150       2.568485  54.54457       2.269594  75.10502 1.709929  73.74646 1.538781  1.358559       2.300371 
1 1 1 20 5  13 o 62.96727 1.302144  40.09799       1.623816  41.45101       2.172466  38.38514       2.444346  64.20818 1.691736  61.72636 1.979986  2.481819       2.604288 
1 1 1 20 5  14 o 33.70601 3.252566  13.22351       1.323480  10.38286       3.670574  13.64800       1.418926  30.60529 6.212999  36.80673 1.927536  -6.201441      6.505133 
1 1 1 20 5  15 o 35.48519 1.509423  12.89272       1.058198  11.81139       1.583281  13.76573       1.422615  34.08175 2.322770  36.88863 1.928257  -2.806877      3.018846 
1 1 1 20 5  16 o 10.13426 2.925493  -0.4244593E-01 1.013585  1.548800       1.559797  -1.205479      1.333508  12.76109 4.674428  7.507429 3.519058  5.253662       5.850987 
1 1 1 20 5  17 o 13.50351 3.256276  1.934769       1.088733  1.208785       1.535129  2.669466       1.544313  11.78192 4.562916  15.22509 4.646840  -3.443173      6.512551 
1 1 1 20 5  18 o 11.57705 3.396667  1.063147       1.330885  1.820471       1.830197  0.2132734      1.938805  12.72691 4.971175  10.42719 4.629990  2.299718       6.793334 
1 1 1 20 6  0  o 203.6642 3.251590  421.1350       12.69164  433.8924       15.98600  399.3839       20.87373  208.0125 3.845493  199.3160 5.244381  0.000000       0.000000 
1 1 1 20 6  1  o 81.54460 1.015104  66.93010       1.636615  69.49530       2.181316  63.62620       2.475550  83.34651 1.308583  79.74269 1.552211  3.603821       2.030209 
1 1 1 20 6  2  o 110.4214 1.166012  122.8595       2.500245  125.6970       3.195805  118.3824       4.014288  112.0859 1.425605  108.7569 1.845532  3.328979       2.332025 
1 1 1 20 6  3  o 59.19735 0.9641683 35.34949       1.127376  37.21640       1.505584  32.96669       1.700931  60.99371 1.234212  57.40099 1.481622  3.592724       1.928337 
1 1 1 20 6  4  o 75.85136 1.002293  57.12977       1.474813  55.82676       1.860556  59.33259       2.419129  74.70131 1.245330  77.00142 1.570834  -2.300110      2.004586 
1 1 1 20 6  5  o 55.20523 0.9745054 30.14764       0.9866643 29.63986       1.175021  31.36173       1.816889  54.43240 1.079340  55.97806 1.622858  -1.545662      1.949011 
1 1 1 20 6  6  o 85.21891 1.174515  72.84591       1.983518  73.83157       2.642622  71.57409       3.001820  85.88680 1.538433  84.55102 1.775153  1.335785       2.349031 
1 1 1 20 6  7  o 77.62769 0.9799647 60.32301       1.521075  59.15308       2.159564  61.47482       2.142784  76.87972 1.404508  78.37564 1.366996  -1.495918      1.959929 
1 1 1 20 6  8  o 76.14767 1.027362  57.86492       1.552416  59.46733       2.361129  56.64474       2.060372  77.06876 1.531832  75.22658 1.369444  1.842178       2.054724 
1 1 1 20 6  9  o 106.7633 1.433801  113.5886       2.870170  112.3894       3.487439  116.1060       5.052775  105.9357 1.646017  107.5910 2.348140  -1.655289      2.867601 
1 1 1 20 6  10 o 72.56068 1.158388  53.11061       1.638516  51.01716       2.601367  54.48735       2.109580  71.35266 1.822894  73.76870 1.429861  -2.416039      2.316775 
1 1 1 20 6  11 o 74.76932 1.084617  56.02787       1.615999  55.79111       2.386956  56.22822       2.195737  74.61732 1.599465  74.92131 1.465362  -0.3039932     2.169234 
1 1 1 20 6  12 o 41.24208 1.245731  17.29455       0.9945477 16.14593       1.594571  18.02587       1.272358  40.08543 1.988966  42.39873 1.500468  -2.313293      2.491463 
1 1 1 20 6  13 o 13.66227 3.575324  1.648268       1.015240  0.4395187      2.971606  1.808001       1.080240  14.18770 6.019571  13.13683 3.859601  1.050875       7.150647 
1 1 1 20 6  14 f 15.98012 2.608351  2.679048       0.7816243 2.851741       1.355339  2.592992       0.9567521 16.28746 4.148343  15.67279 3.163106  0.6146727      5.216702 
1 1 1 20 6  15 o 26.45568 1.868434  7.221636       0.9789237 6.568321       1.444712  7.776217       1.331074  25.28958 2.856338  27.62177 2.409465  -2.332193      3.736869 
1 1 1 20 6  16 o 10.31218 2.994569  0.5166631      0.9981976 0.9642758E-01  1.505024  0.8467035      1.333769  9.847180 4.234099  10.77719 4.235822  -0.9300060     5.989139 
1 1 1 20 6  17 o 19.06141 2.967562  4.142000       1.101376  3.865029       1.550130  4.424361       1.565141  18.35167 4.295056  19.77116 4.096120  -1.419489      5.935124 
1 1 1 20 6  18 o 7.720596 2.626199  -1.866250      1.201172  -1.319805      1.696442  -2.415632      1.700995  8.155509 3.865602  7.285683 3.555953  0.8698258      5.252398 
1 1 1 20 7  0  o 105.4500 1.916448  110.4134       3.676390  108.8736       4.361063  114.1953       6.834599  104.2509 2.093500  106.6490 3.210663  0.000000       0.000000 
1 1 1 20 7  1  f 45.79016 1.494672  22.56642       1.198486  24.66760       1.430096  17.60904       2.196639  49.65349 1.440076  41.92683 2.619611  7.726662       2.989344 
1 1 1 20 7  2  o 179.0342 1.795649  320.7740       6.346859  319.3332       8.325208  322.7736       9.807467  178.5773 2.330981  179.4910 2.732022  -0.9137421     3.591297 
1 1 1 20 7  3  o 143.3619 1.609675  205.7567       4.171612  205.7065       4.937301  205.8819       7.798911  143.3713 1.721859  143.3525 2.720187  0.1876831E-01  3.219350 
1 1 1 20 7  4  f 18.82327 1.655398  3.579304       0.5603291 3.619288       0.6628385 3.479183       1.048880  19.01586 1.742857  18.63068 2.814927  0.3851776      3.310796 
1 1 1 20 7  5  o 85.82187 1.131485  73.46384       1.904194  72.46298       2.453766  74.97910       3.019189  85.09629 1.441758  86.54745 1.744239  -1.451157      2.262971 
1 1 1 20 7  6  o 30.58442 0.9793035 9.384303       0.5974224 8.696424       0.8518442 10.05014       0.8380894 29.47769 1.444896  31.69115 1.322277  -2.213459      1.958607 
1 1 1 20 7  7  o 63.95120 1.078829  40.70951       1.316797  40.18468       1.628994  41.69904       2.236781  63.36902 1.285323  64.53338 1.733042  -1.164356      2.157659 
1 1 1 20 7  8  o 50.07811 1.048034  24.60913       1.019875  23.13954       1.281010  27.15318       1.685462  48.08200 1.332110  52.07422 1.618327  -3.992226      2.096068 
1 1 1 20 7  9  o 30.00400 1.247709  9.035885       0.7409289 8.896637       1.127821  9.141616       0.9827572 29.79616 1.892561  30.21183 1.626444  -0.4156742     2.495417 
1 1 1 20 7  10 o 54.87770 1.298966  30.70889       1.385297  32.75411       1.796602  27.70991       2.175554  57.18649 1.570828  52.56890 2.069240  4.617588       2.597933 
1 1 1 20 7  11 o 25.06968 1.622231  6.188594       0.7991419 6.952505       1.280295  5.700996       1.022868  26.30601 2.433464  23.83335 2.145875  2.472654       3.244461 
1 1 1 20 7  12 o 43.63770 1.225923  19.06240       1.044336  19.33204       1.674876  18.89088       1.335812  43.87300 1.908777  43.40239 1.538869  0.4706078      2.451846 
1 1 1 20 7  13 o 16.19432 2.640850  2.728686       0.8248643 3.163546       1.317642  2.448438       1.057775  17.21322 3.914737  15.17542 3.545587  2.037807       5.281699 
1 1 1 20 7  14 o 20.99341 2.370054  4.645424       0.9272648 6.716290       1.359084  2.841931       1.268317  25.71942 2.642137  16.26740 3.935445  9.452015       4.740108 
1 1 1 20 7  15 o 30.30493 4.173551  9.426380       1.299611  11.71537       4.970895  9.258442       1.346442  30.43844 8.043340  30.17143 2.231320  0.2670097      8.347101 
1 1 1 20 7  16 o 13.76084 3.029403  2.038119       0.9770010 1.097877       1.442046  2.835912       1.328325  11.55141 4.433722  15.97028 4.129314  -4.418868      6.058806 
1 1 1 20 7  17 o 11.99163 3.277077  1.285600       1.127551  0.8267831      1.732304  1.622880       1.485250  11.41135 4.702342  12.57192 4.565625  -1.160563      6.554155 
1 1 1 20 7  18 o 9.944193 3.375723  -1.544212      1.507523  -2.012185      1.702684  0.1533354      3.242909  7.603018 3.675372  12.28537 5.663361  -4.682349      6.751446 
1 1 1 20 8  0  o 79.86098 1.742178  62.57741       2.630928  59.74081       3.206551  68.42063       4.602203  77.18723 2.080469  82.53474 2.795065  0.000000       0.000000 
1 1 1 20 8  1  o 111.1014 1.703181  127.9328       3.646614  146.3809       4.800410  102.7620       5.607273  120.9283 1.984816  101.2744 2.768357  19.65393       3.406361 
1 1 1 20 8  2  o 26.18248 1.393964  6.843880       0.6860327 6.809556       0.8366204 6.914332       1.198610  26.08680 1.603532  26.27816 2.280620  -0.1913605     2.787928 
1 1 1 20 8  3  o 43.30894 1.280743  17.87652       1.080923  24.68049       1.749101  13.67245       1.374892  49.65877 1.761120  36.95910 1.860019  12.69967       2.561486 
1 1 1 20 8  4  o 22.31385 1.409415  4.771542       0.5385517 4.585189       0.6129684 5.402282       1.127703  21.40622 1.431753  23.22149 2.428145  -1.815273      2.818831 
1 1 1 20 8  5  o 59.52262 0.9926314 34.97834       1.145472  33.61035       1.438807  37.34614       1.892932  57.95904 1.241228  61.08621 1.549394  -3.127171      1.985263 
1 1 1 20 8  6  o 117.7062 1.315234  138.7103       3.044993  138.5854       3.961610  138.8905       4.760039  117.6561 1.683555  117.7563 2.021140  -0.1002197     2.630468 
1 1 1 20 8  7  o 31.43982 1.117535  9.949845       0.6978068 10.45999       0.9482425 9.347251       1.030588  32.32611 1.466682  30.55353 1.686528  1.772579       2.235069 
1 1 1 20 8  8  o 70.24796 0.9378899 49.37306       1.317404  47.97206       1.845158  50.82988       1.881557  69.23150 1.332600  71.26440 1.320124  -2.032906      1.875780 
1 1 1 20 8  9  o 44.74619 0.9939788 20.08006       0.8835624 19.74070       1.322708  20.35350       1.187319  44.40097 1.489504  45.09142 1.316569  -0.6904564     1.987958 
1 1 1 20 8  10 f 46.89053 1.060795  21.79413       0.9791654 23.24789       1.547325  20.82314       1.264572  48.17655 1.605891  45.60450 1.386455  2.572056       2.121590 
1 1 1 20 8  11 o 38.84129 1.252781  15.23775       0.9377419 14.69496       1.534435  15.56132       1.184722  38.27115 2.004689  39.41144 1.503018  -1.140285      2.505562 
1 1 1 20 8  12 o 42.76185 1.248481  18.73724       1.044994  15.73183       1.561719  21.17380       1.406177  39.57232 1.973247  45.95139 1.530070  -6.379070      2.496962 
1 1 1 20 8  13 o 28.53737 1.628185  8.120819       0.9217411 9.007698       1.417966  7.471822       1.212983  29.86159 2.374231  27.21315 2.228670  2.648438       3.256370 
1 1 1 20 8  14 o 9.515978 2.738287  0.3907040      0.8023300 0.5865436      1.275336  0.2624224      1.032182  10.25382 4.104986  8.778135 3.625184  1.475686       5.476574 
1 1 1 20 8  15 o 27.66908 1.859306  7.853189       1.006146  7.768054       1.593055  7.909684       1.297737  27.47435 2.899168  27.86381 2.328714  -0.3894634     3.718613 
1 1 1 20 8  16 o 16.17502 4.085552  2.627288       1.293406  2.315905       3.784039  2.668479       1.376299  16.86931 6.950423  15.48074 4.296343  1.388571       8.171104 
1 1 1 20 8  17 o 10.42158 3.153398  0.2995969      1.184793  -0.2305972     1.760296  0.7387067      1.601972  9.881987 4.398035  10.96117 4.520282  -1.079184      6.306795 
1 1 1 20 8  18 o 13.62459 3.309796  2.149154       1.126212  3.158843       1.664541  1.296726       1.529431  15.75950 4.827251  11.48968 4.529529  4.269823       6.619591 
1 1 1 20 9  0  o 189.3920 2.883486  355.3235       9.296795  351.2087       10.62536  368.7603       19.20073  187.2477 2.838707  191.5363 5.019931  0.000000       0.000000 
1 1 1 20 9  1  o 168.7152 1.932246  286.1437       6.170541  288.2029       7.601514  282.1654       10.56594  169.6595 2.240226  167.7710 3.148919  1.888550       3.864493 
1 1 1 20 9  2  o 130.2773 1.481915  170.3156       3.506588  170.8755       4.167317  168.9577       6.489654  130.6762 1.594521  129.8784 2.498358  0.7977905      2.963830 
1 1 1 20 9  3  o 84.46823 1.132934  70.60149       1.755542  69.42540       2.091179  73.40887       3.230888  83.30251 1.255172  85.63395 1.886453  -2.331436      2.265869 
1 1 1 20 9  4  o 10.79936 2.829163  0.8900449      0.8248254 0.4466268      1.266120  1.216984       1.087179  10.09579 4.069970  11.50293 3.930904  -1.407145      5.658327 
1 1 1 20 9  5  o 85.79350 1.489121  74.06882       2.473279  75.12412       3.138928  72.34078       4.016658  86.62151 1.811864  84.96550 2.363699  1.656013       2.978242 
1 1 1 20 9  6  o 137.4662 1.667120  189.0634       3.993848  188.7213       4.624712  190.0670       7.921201  137.2973 1.684196  137.6351 2.877610  -0.3377380     3.334240 
1 1 1 20 9  7  o 8.612383 2.313433  0.4680201      0.5765085 -0.4898526E-01 0.8823063 0.8532076      0.7615665 7.596516 3.253276  9.628250 3.289999  -2.031734      4.626867 
1 1 1 20 9  8  o 37.87810 0.9852812 14.33338       0.7274787 14.48410       1.170682  14.23856       0.9285202 38.03608 1.538910  37.72012 1.230802  0.3159523      1.970562 
1 1 1 20 9  9  o 18.13901 1.916990  3.362858       0.6232850 3.333182       1.120324  3.376161       0.7500851 17.92619 3.243916  18.35182 2.043626  -0.4256363     3.833979 
1 1 1 20 9  10 o 66.34052 1.036148  44.13737       1.370578  43.16425       2.005926  44.98948       1.877064  65.64961 1.527751  67.03141 1.400138  -1.381798      2.072296 
1 1 1 20 9  11 f 31.68450 2.548071  10.26545       1.574297  9.652906       2.479416  10.67922       2.037778  30.83809 4.020055  32.53092 3.132063  -1.692833      5.096141 
1 1 1 20 9  12 o 21.68435 1.928359  4.687633       0.8191909 5.026254       1.315611  4.473207       1.046910  22.29926 2.949898  21.06944 2.484427  1.229824       3.856718 
1 1 1 20 9  13 o 10.23285 2.714976  0.8093351      0.7646621 0.2634475      1.245788  1.139317       0.9685847 9.544252 3.964585  10.92145 3.710317  -1.377201      5.429952 
1 1 1 20 9  14 o 16.88605 2.577459  3.112059       0.8429922 2.458400       1.342810  3.537241       1.082996  15.14358 4.257177  18.62852 2.906823  -3.484939      5.154918 
1 1 1 20 9  15 o 14.20557 4.106603  1.542330       1.402498  1.813120       1.479640  -0.8533844     4.401054  13.36455 4.585317  15.04660 6.814075  -1.682046      8.213206 
1 1 1 20 9  16 o 32.51403 3.732819  15.21727       1.569025  7.443710       3.709296  16.91127       1.731565  24.29300 7.156705  40.73506 2.125399  -16.44207      7.465638 
1 1 1 20 9  17 o 30.96540 2.006663  10.15406       1.233573  8.838387       1.749322  11.45542       1.739789  28.84800 3.031964  33.08281 2.629446  -4.234806      4.013326 
1 1 1 20 9  18 f 25.49850 2.316750  7.128369       1.177732  7.937246       1.713003  6.403276       1.621861  26.93309 3.180109  24.06392 3.369901  2.869167       4.633500 
1 1 1 20 10 0  o 18.58329 4.687433  4.080202       1.668931  2.449821       2.065004  7.150802       2.833924  12.84501 6.512341  24.32157 6.743702  0.000000       0.000000 
1 1 1 20 10 1  o 96.43468 1.330155  91.99792       2.332582  90.51682       2.761246  95.68852       4.358741  95.11361 1.451552  97.75575 2.229404  -2.642143      2.660309 
1 1 1 20 10 2  o 83.77109 1.562729  69.36531       1.752478  69.05452       1.875309  71.50732       4.923230  83.08376 1.128565  84.45841 2.914588  -1.374649      3.125458 
1 1 1 20 10 3  o 54.70267 1.662341  28.30322       1.187128  27.79722       1.261128  32.23916       3.517314  52.71125 1.196261  56.69409 3.102011  -3.982838      3.324682 
1 1 1 20 10 4  o 33.60870 2.264148  15.22391       0.8162181 16.30524       0.8698270 7.253755       2.361489  40.37186 1.077269  26.84554 4.398290  13.52633       4.528296 
1 1 1 20 10 5  o 79.26457 1.021566  63.08573       1.526990  63.50355       1.873565  62.25909       2.635310  79.66763 1.175863  78.86150 1.670847  0.8061295      2.043131 
1 1 1 20 10 6  o 73.64806 1.035382  53.34197       1.409156  51.88180       1.684113  56.75106       2.573295  72.00854 1.169384  75.28758 1.708977  -3.279037      2.070764 
1 1 1 20 10 7  o 15.60120 2.801181  2.569151       0.9126397 3.537255       1.266482  1.523396       1.316294  18.44275 3.560622  12.75966 4.325324  5.683087       5.602361 
1 1 1 20 10 8  o 14.76129 2.190174  2.197030       0.5885056 2.466523       1.062826  2.077867       0.7067401 15.35420 3.532325  14.16838 2.590390  1.185818       4.380348 
1 1 1 20 10 9  o 47.73641 1.042892  23.16730       0.9726938 20.97475       1.506328  24.73542       1.273895  45.76197 1.645830  49.71086 1.281305  -3.948895      2.085785 
1 1 1 20 10 10 o 64.99484 1.050573  41.92761       1.347580  44.58725       2.109141  40.09291       1.751764  66.71407 1.580732  63.27560 1.384233  3.438469       2.101146 
1 1 1 20 10 11 o 36.88366 1.240718  13.65335       0.8943620 13.63828       1.424484  13.66315       1.149072  36.85341 1.932635  36.91390 1.556422  -0.6048584E-01 2.481436 
1 1 1 20 10 12 o 74.30894 1.279478  55.15894       1.890379  52.77248       2.518600  58.23790       2.860769  72.49184 1.737161  76.12604 1.878969  -3.634193      2.558955 
1 1 1 20 10 13 o 46.85044 1.213028  21.80470       1.115277  23.41905       1.782352  20.76587       1.429774  48.23760 1.847472  45.46327 1.572449  2.774330       2.426056 
1 1 1 20 10 14 o 7.677608 2.457025  -0.7777529     0.7938533 -0.7393974E-02 1.284553  -1.253776      1.009762  9.135078 3.919240  6.220137 2.964363  2.914941       4.914050 
1 1 1 20 10 15 o 50.12545 1.364079  25.48332       1.349966  25.36308       2.078732  25.57102       1.775263  49.96847 2.080044  50.28242 1.765292  -0.3139572     2.728157 
1 1 1 20 10 16 o 43.81287 1.690267  19.91862       1.453714  18.12976       2.217879  21.26601       1.924846  41.94820 2.643593  45.67753 2.106995  -3.729332      3.380534 
1 1 1 20 10 17 o 31.52409 1.921843  10.41620       1.206382  9.178275       1.642455  11.86644       1.777728  29.46017 2.787585  33.58802 2.646372  -4.127850      3.843685 
1 1 1 20 10 18 o 9.440769 2.960594  -0.1822816     1.168918  -1.372089      1.771681  0.7349153      1.555530  8.387315 3.963619  10.49422 4.398885  -2.106908      5.921188 
1 1 1 20 11 0  f 35.33376 2.168296  11.42050       1.135917  10.78953       1.234154  14.91723       2.905353  32.67383 1.902034  37.99369 3.897216  0.000000       0.000000 
1 1 1 20 11 1  o 28.91599 1.432595  8.388455       0.8236162 8.536635       1.111712  8.208176       1.226228  29.20170 1.903506  28.63028 2.141489  0.5714207      2.865189 
1 1 1 20 11 2  o 127.8515 1.427626  162.3379       3.125080  161.1112       3.582032  166.2468       6.394221  126.8901 1.411470  128.8130 2.481979  -1.922821      2.855253 
1 1 1 20 11 3  o 201.9661 2.144890  411.9616       7.576050  415.0342       8.810088  403.2404       14.84295  203.5693 2.163904  200.3630 3.704016  3.206299       4.289781 
1 1 1 20 11 4  o 71.14528 0.9729232 50.42284       1.291056  50.02310       1.562108  51.28442       2.293333  70.71116 1.104569  71.57940 1.601950  -0.8682404     1.945846 
1 1 1 20 11 5  o 103.6745 1.213781  107.9419       2.472986  109.4479       3.223667  105.7881       3.855087  104.5678 1.541425  102.7812 1.875385  1.786537       2.427562 
1 1 1 20 11 6  o 57.23534 1.032335  32.61965       1.102621  32.32104       1.334337  33.26255       1.957895  56.83411 1.173888  57.63657 1.698484  -0.8024635     2.064669 
1 1 1 20 11 7  o 62.73426 1.095563  39.52750       1.328313  39.89272       1.679389  38.91724       2.170868  63.13250 1.330051  62.33601 1.741263  0.7964935      2.191126 
1 1 1 20 11 8  o 82.70859 1.144024  68.24861       1.837183  69.57944       2.993682  67.44462       2.326874  83.33881 1.796091  82.07837 1.417471  1.260437       2.288049 
1 1 1 20 11 9  o 69.41234 1.023008  48.19190       1.413449  48.75551       2.109642  47.73282       1.903978  69.77610 1.511722  69.04857 1.378724  0.7275314      2.046016 
1 1 1 20 11 10 o 57.56803 1.374821  33.06823       1.328736  33.55735       2.789587  32.92470       1.511177  57.79546 2.413327  57.34060 1.317720  0.4548607      2.749642 
1 1 1 20 11 11 o 17.79668 2.280653  3.444628       0.7018998 2.882403       1.311389  3.670357       0.8309420 16.49065 4.009387  19.10271 2.174932  -2.612064      4.561306 
1 1 1 20 11 12 o 14.19003 3.372351  2.038689       1.124787  2.459411       1.340172  1.036133       2.068795  15.22566 4.244179  13.15441 5.241940  2.071255       6.744701 
1 1 1 20 11 13 o 27.91431 1.581381  7.671905       0.8542376 8.627927       1.431421  7.143093       1.064593  29.20455 2.450681  26.62406 1.999306  2.580492       3.162761 
1 1 1 20 11 14 o 14.13468 2.807950  2.179955       0.8279911 1.731767       1.338268  2.457922       1.053927  13.11431 4.361269  15.15505 3.538033  -2.040733      5.615901 
1 1 1 20 11 15 o 18.25187 2.767598  3.592674       0.9624477 3.926397       1.536884  3.377358       1.234484  18.85637 4.185509  17.64737 3.622142  1.208998       5.535196 
1 1 1 20 11 16 f 34.02169 1.969226  11.97809       1.331752  11.90123       1.786028  12.07434       1.998615  33.96246 2.629416  34.08092 2.932161  -0.1184578     3.938451 
1 1 1 20 11 17 o 11.10770 3.151055  0.8522859      1.105174  0.2962154E-01  1.528744  1.752937       1.599564  9.482846 4.172134  12.73256 4.723334  -3.249711      6.302110 
1 1 1 20 11 18 o 23.66918 3.756723  7.948025       1.671026  8.766936       1.992550  6.006754       3.067847  27.79387 3.584514  19.54449 6.603267  8.249376       7.513446 
1 1 1 20 12 0  o 12.65830 3.609550  2.550608       1.006417  2.992174       1.086017  -0.1346240     2.678116  16.03676 3.912109  9.279838 6.067192  0.000000       0.000000 
1 1 1 20 12 1  o 90.63358 1.106956  82.31420       1.984787  82.94334       2.626249  81.47628       3.030855  91.04324 1.442309  90.22392 1.679629  0.8193283      2.213913 
1 1 1 20 12 2  o 155.0420 1.803776  238.9816       5.245455  235.4816       6.369467  246.3578       9.246826  153.3469 2.076816  156.7370 2.949791  -3.390045      3.607552 
1 1 1 20 12 3  o 41.18024 1.019255  17.13000       0.6945096 17.25656       0.7874557 16.68681       1.473566  41.53444 0.9479553 40.82605 1.804689  0.7083855      2.038509 
1 1 1 20 12 4  o 86.79390 1.328559  74.57232       2.263447  71.19215       2.904075  79.80338       3.612716  84.32655 1.721922  89.26125 2.023676  -4.934708      2.657119 
1 1 1 20 12 5  o 83.95242 1.047097  70.66370       1.653853  70.89964       2.022861  70.18801       2.872203  84.17702 1.201552  83.72783 1.715202  0.4491959      2.094193 
1 1 1 20 12 6  o 106.4299 1.226834  113.5033       2.534485  113.6983       3.219157  113.1852       4.110735  106.5694 1.510358  106.2904 1.933729  0.2789993      2.453668 
1 1 1 20 12 7  o 58.92583 1.127178  34.85399       1.288696  35.13501       1.638362  34.39801       2.086978  59.24716 1.382650  58.60450 1.780562  0.6426659      2.254356 
1 1 1 20 12 8  o 91.57693 1.217777  84.32542       2.194544  85.83533       2.872519  82.20868       3.401121  92.58056 1.551362  90.57330 1.877552  2.007256       2.435554 
1 1 1 20 12 9  o 69.61201 1.271834  49.44885       1.640168  46.14973       2.884426  51.02531       1.993897  67.83624 2.126021  71.38778 1.396525  -3.551537      2.543669 
1 1 1 20 12 10 o 37.12423 1.176566  13.67719       0.8150600 14.18647       1.453139  13.44343       0.9845073 37.60936 1.931885  36.63910 1.343520  0.9702606      2.353131 
1 1 1 20 12 11 o 64.87041 1.107296  41.43440       1.391201  45.23901       2.314697  39.28280       1.740683  67.13851 1.723822  62.60232 1.390270  4.536194       2.214591 
1 1 1 20 12 12 o 13.80827 2.551896  2.072077       0.6771134 1.751155       1.251721  2.204833       0.8050742 13.12523 4.213521  14.49131 2.880092  -1.366075      5.103792 
1 1 1 20 12 13 o 38.95950 1.325246  15.17814       0.9843432 15.62919       1.677282  14.94118       1.215715  39.35898 2.130749  38.56001 1.576394  0.7989769      2.650492 
1 1 1 20 12 14 o 42.24302 1.336991  17.95903       1.094417  18.28236       1.790751  17.76626       1.382687  42.49486 2.107021  41.99117 1.646402  0.5036926      2.673981 
1 1 1 20 12 15 o 55.80035 1.346096  31.73865       1.479127  30.73298       2.280783  32.46862       1.943151  54.95770 2.075035  56.64300 1.715261  -1.685299      2.692191 
1 1 1 20 12 16 o 23.49785 4.228668  6.883740       1.435422  6.999126       1.512711  5.840342       4.548876  25.90200 2.920065  21.09370 7.937238  4.808302       8.457335 
1 1 1 20 12 17 o 15.50830 3.625350  2.862888       1.310878  3.795169       2.017664  2.181916       1.724408  17.26866 5.319814  13.74794 4.926686  3.520720       7.250701 
1 1 1 20 12 18 o 13.58734 5.935763  0.000000       0.000000  ?              ?         1.823928       3.049608  ?        ?         13.58734 5.935763  ?              ?        
1 1 1 20 13 0  o 64.33429 1.574345  41.12133       1.672443  40.77372       1.890128  42.37502       3.589605  63.79108 1.483280  64.87749 2.777433  0.000000       0.000000 
1 1 1 20 13 1  o 74.16159 1.593018  53.31812       1.798305  57.86236       4.375003  52.39426       1.972654  75.96182 2.879739  72.36135 1.363058  3.600471       3.186035 
1 1 1 20 13 2  o 70.79182 1.138626  50.00383       1.545370  49.61448       1.924543  50.71057       2.592878  70.41421 1.366587  71.16944 1.821623  -0.7552338     2.277251 
1 1 1 20 13 3  f 84.82621 1.120514  71.43063       1.685393  70.75207       1.966408  73.30888       3.271573  84.09209 1.169199  85.56033 1.911851  -1.468246      2.241027 
1 1 1 20 13 4  o 110.7596 1.288048  123.5098       2.473744  124.1927       2.862262  121.4940       4.917572  111.4049 1.284621  110.1143 2.232940  1.290680       2.576097 
1 1 1 20 13 5  o 105.5228 1.453706  111.6975       3.042660  110.4456       4.594751  112.6752       4.060540  104.9825 2.188342  106.0631 1.914210  -1.080566      2.907411 
1 1 1 20 13 6  f 59.90398 1.210113  35.93263       1.449679  36.39175       2.067250  35.48840       2.033478  60.28024 1.714700  59.52771 1.708009  0.7525253      2.420225 
1 1 1 20 13 7  o 86.93028 1.205104  75.89342       1.892132  76.18112       2.240435  75.17786       3.533417  87.24574 1.283980  86.61484 2.039730  0.6308975      2.410208 
1 1 1 20 13 8  o 19.40380 2.656658  4.014322       0.9699126 4.430086       1.231658  3.335587       1.573683  20.99527 2.933178  17.81233 4.430327  3.182943       5.313316 
1 1 1 20 13 9  o 58.42618 1.054007  34.08490       1.200332  34.63108       1.934331  33.74288       1.530696  58.79652 1.644937  58.05585 1.318296  0.7406693      2.108014 
1 1 1 20 13 10 o 23.24406 1.725317  5.084641       0.6843247 6.105431       1.457841  4.796145       0.7750168 24.61729 2.961011  21.87084 1.771804  2.746447       3.450634 
1 1 1 20 13 11 o 12.60625 2.690016  1.478782       0.6498280 1.968218       1.343877  1.329419       0.7423904 13.91061 4.353045  11.30189 3.161605  2.608716       5.380033 
1 1 1 20 13 12 o 15.58025 2.488447  2.388026       0.6885874 3.025806       1.347518  2.162629       0.8010759 16.81317 4.049560  14.34732 2.893188  2.465855       4.976894 
1 1 1 20 13 13 o 14.91783 2.458556  2.359821       0.6727353 2.341601       1.239283  2.367433       0.8010330 14.80168 4.064158  15.03398 2.767780  -0.2322941     4.917112 
1 1 1 20 13 14 o 15.73133 3.736899  2.315505       0.9610920 2.515330       3.237719  2.296196       1.006456  16.87856 6.608037  14.58409 3.491636  2.294476       7.473799 
1 1 1 20 13 15 o 34.80873 1.645519  12.39256       1.129428  12.40301       1.748768  12.38509       1.479333  34.75552 2.515814  34.86195 2.121701  -0.1064301     3.291039 
1 1 1 20 13 16 o 17.99147 3.035596  3.673273       1.080104  4.267692       1.581864  3.154084       1.478377  19.40668 4.194489  16.57627 4.389263  2.830408       6.071192 
1 1 1 20 13 17 o 11.62863 5.086257  0.5622496      2.244798  0.5622496      2.244798  ?              ?         11.62863 5.086257  ?        ?         ?              ?        
1 1 1 20 13 18 o 13.46221 6.062986  0.000000       0.000000  ?              ?         1.461630       3.436923  ?        ?         13.46221 6.062986  ?              ?        
1 1 1 20 14 0  o 6.840610 3.211641  -0.2906373     1.111196  0.4172653      1.254240  -2.873929      2.395966  7.225656 4.478425  6.455563 4.604591  0.000000       0.000000 
1 1 1 20 14 1  o 27.17615 1.414220  7.389066       0.7656392 7.315015       1.035371  7.478421       1.137354  27.02774 1.915387  27.32456 2.081194  -0.2968273     2.828440 
1 1 1 20 14 2  o 69.02048 1.065005  47.65926       1.470143  47.65926       1.470143  ?              ?         69.02048 1.065005  ?        ?         ?              ?        
1 1 1 20 14 3  o 18.15512 2.091921  4.118876       0.4793980 4.415111       0.5200807 2.444531       1.236446  21.00574 1.237949  15.30450 3.996500  5.701246       4.183842 
1 1 1 20 14 4  o 112.9350 1.577473  127.0632       3.540285  121.6335       4.706668  134.1380       5.372599  110.1824 2.135852  115.6876 2.322030  -5.505104      3.154947 
1 1 1 20 14 5  o 35.37330 1.556945  12.57560       1.092175  10.56044       1.525512  14.69470       1.564358  32.45247 2.350378  38.29412 2.042556  -5.841656      3.113890 
1 1 1 20 14 6  o 55.14516 1.300136  30.45808       1.433305  30.54498       2.058832  30.37636       1.996599  55.22020 1.864202  55.07013 1.812778  0.1500664      2.600272 
1 1 1 20 14 7  o 46.00418 1.434273  21.19547       1.318836  22.26714       1.893764  20.18629       1.837729  47.13334 2.008943  44.87502 2.047608  2.258316       2.868545 
1 1 1 20 14 8  o 82.88570 1.327326  68.62686       2.193976  66.12699       2.971447  71.62321       3.253156  81.23597 1.828899  84.53544 1.924137  -3.299469      2.654652 
1 1 1 20 14 9  o 83.27106 1.132801  69.53371       1.884949  67.08690       2.687812  71.90169       2.644165  81.82425 1.642430  84.71788 1.560571  -2.893631      2.265603 
1 1 1 20 14 10 o 52.94335 1.212114  27.79854       1.156694  28.86305       2.192096  27.38778       1.361694  53.60185 2.044795  52.28485 1.302188  1.316998       2.424227 
1 1 1 20 14 11 o 99.36954 1.220301  98.94476       2.414396  100.9539       3.604059  97.30897       3.251965  100.2669 1.797232  98.47212 1.651211  1.794823       2.440603 
1 1 1 20 14 12 f 45.25831 1.152871  20.15760       0.9937634 21.95400       1.718413  19.25494       1.218113  46.71258 1.839347  43.80404 1.390412  2.908546       2.305741 
1 1 1 20 14 13 o 26.81530 1.542591  6.968910       0.7691022 8.084038       1.412760  6.499221       0.9168774 28.23134 2.502114  25.39926 1.804929  2.832079       3.085181 
1 1 1 20 14 14 o 27.21597 1.857448  7.610536       0.9263875 7.513339       1.680885  7.652939       1.110219  26.96125 3.117224  27.47068 2.020734  -0.5094337     3.714895 
1 1 1 20 14 15 o 32.91376 1.692362  11.36100       1.077273  9.867762       1.686162  12.39090       1.400333  30.92568 2.726152  34.90183 2.006102  -3.976151      3.384723 
1 1 1 20 14 16 f 15.20677 3.369903  2.693620       1.136119  2.456526       1.795929  2.851810       1.466959  14.71879 5.051514  15.69475 4.461747  -0.9759531     6.739806 
1 1 1 20 14 17 o 20.33963 7.678894  0.000000       0.000000  ?              ?         7.858124       4.266980  ?        ?         20.33963 7.678894  ?              ?        
1 1 1 20 15 0  o 24.15701 4.107097  6.968996       1.688076  7.871651       2.214803  5.717770       2.607607  27.25137 4.326230  21.06265 6.982600  0.000000       0.000000 
1 1 1 20 15 1  f 55.78017 1.254213  30.76113       1.388316  36.70279       2.088601  26.05769       1.858272  60.54714 1.724772  51.01321 1.821363  9.533936       2.508427 
1 1 1 20 15 2  o 72.83038 1.057337  52.57541       1.409665  51.83058       1.677499  54.36544       2.600551  71.97385 1.165353  73.68692 1.764595  -1.713066      2.114673 
1 1 1 20 15 3  o 85.71327 1.117616  72.92699       1.610538  72.41190       1.831335  74.68503       3.383326  85.07474 1.076310  86.35181 1.959036  -1.277069      2.235232 
1 1 1 20 15 4  o 101.7464 1.387673  103.6320       2.763573  103.3310       3.557366  104.0903       4.388892  101.5789 1.751036  101.9140 2.153234  -0.3350906     2.775346 
1 1 1 20 15 5  f 68.27989 1.757517  46.69488       2.400061  46.69488       2.400061  ?              ?         68.27989 1.757517  ?        ?         ?              ?        
1 1 1 20 15 6  o 55.10672 1.351799  30.45378       1.483568  30.77909       2.013694  30.06760       2.194053  55.43375 1.816307  54.77969 2.002616  0.6540642      2.703598 
1 1 1 20 15 7  o 29.74477 3.199633  8.404193       1.450621  10.26367       3.454099  8.005994       1.598415  31.26167 5.738859  28.22786 2.831271  3.033813       6.399265 
1 1 1 20 15 8  o 39.38741 1.639194  15.60573       1.287996  16.44518       1.793637  14.71201       1.850707  40.48958 2.214936  38.28522 2.416999  2.204357       3.278388 
1 1 1 20 15 9  o 38.46213 1.983693  15.05572       1.504402  12.32472       2.147909  17.68556       2.107751  34.97543 3.070597  41.94883 2.512288  -6.973404      3.967386 
1 1 1 20 15 10 o 34.10065 1.801727  11.59497       1.167103  11.32513       1.433093  12.12642       2.011166  33.55835 2.135225  34.64297 2.902704  -1.084621      3.603454 
1 1 1 20 15 11 o 24.03458 1.570383  5.648157       0.6612899 6.187673       1.326641  5.469781       0.7628150 24.73185 2.682049  23.33731 1.634325  1.394548       3.140765 
1 1 1 20 15 12 f 30.21847 1.387209  9.142693       0.7490831 9.325017       1.432605  9.074086       0.8787875 30.37527 2.358177  30.06167 1.461641  0.3135948      2.774418 
1 1 1 20 15 13 o 31.08630 2.987765  12.33294       0.9887258 7.719453       2.968723  12.90852       1.048590  26.33254 5.793700  35.84007 1.462874  -9.507530      5.975530 
1 1 1 20 15 14 o 25.43797 1.853950  6.741784       0.8775074 6.305846       1.526643  6.956878       1.072358  24.69485 3.091015  26.18110 2.047962  -1.486254      3.707900 
1 1 1 20 15 15 o 35.96881 1.613644  13.41721       1.141968  11.10262       1.655740  15.51715       1.577100  32.88178 2.517716  39.05585 2.019032  -6.174072      3.227288 
1 1 1 20 15 16 o 16.97344 4.108746  3.741602       1.747070  4.501330       1.967065  0.9036260      3.801841  19.31796 5.039098  14.62891 6.491121  4.689057       8.217491 
1 1 1 20 15 17 o 14.89015 6.527989  0.000000       0.000000  ?              ?         2.453505       3.715535  ?        ?         14.89015 6.527989  ?              ?        
1 1 1 20 16 0  o 48.71715 2.456348  23.94297       2.380403  23.94297       2.380403  23.94297       2.380403  48.71715 2.456348  48.71715 2.456348  0.000000       0.000000 
1 1 1 20 16 1  o 91.61262 1.276495  83.84787       2.335839  89.83302       3.390616  78.44140       3.222539  94.71815 1.789845  88.50709 1.820498  6.211060       2.552990 
1 1 1 20 16 2  o 33.06840 1.196429  10.46990       0.6094460 10.21283       0.6696352 11.71018       1.470839  31.95010 1.047939  34.18670 2.151185  -2.236603      2.392859 
1 1 1 20 16 3  o 33.22741 1.523789  11.09045       1.009659  10.65000       1.467129  11.48672       1.391609  32.59597 2.250475  33.85884 2.055016  -1.262863      3.047577 
1 1 1 20 16 4  o 138.8378 1.657847  194.4007       4.394622  197.0733       5.475786  189.5639       7.366388  140.2460 1.952208  137.4297 2.680058  2.816330       3.315694 
1 1 1 20 16 5  o 71.85948 1.648510  52.54165       2.277297  48.86699       3.709465  54.76430       2.884947  69.78471 2.657792  73.93425 1.951022  -4.149536      3.297021 
1 1 1 20 16 6  o 28.67299 1.783024  8.227444       1.020631  7.869955       1.392930  8.641872       1.499766  28.00381 2.487036  29.34216 2.555650  -1.338343      3.566047 
1 1 1 20 16 7  o 88.63495 1.313873  78.72722       2.328927  77.74108       3.297120  79.70915       3.290091  88.07965 1.871670  89.19025 1.844423  -1.110596      2.627745 
1 1 1 20 16 8  f 19.77198 3.709270  4.707981       1.316247  5.270583       1.421584  1.328213       3.484298  22.88408 3.106055  16.65987 6.736998  6.224211       7.418539 
1 1 1 20 16 9  o 65.67276 1.448633  43.37751       1.873424  43.84505       2.451566  42.72125       2.904489  66.12000 1.853876  65.22552 2.226497  0.8944855      2.897265 
1 1 1 20 16 10 f 18.54463 3.093546  3.561323       1.067629  3.413190       1.288175  3.886301       1.907990  18.00770 3.703697  19.08157 4.956079  -1.073864      6.187091 
1 1 1 20 16 11 o 40.87575 1.259949  16.71326       0.9015918 17.01226       1.780178  16.61010       1.045612  41.06062 2.167744  40.69088 1.284823  0.3697357      2.519897 
1 1 1 20 16 12 f 14.01786 2.533547  1.736355       0.6141411 2.872091       1.347848  1.438781       0.6899213 16.36457 4.118347  11.67115 2.952060  4.693418       5.067094 
1 1 1 20 16 13 o 69.19243 1.210526  47.93789       1.634084  49.57452       2.636615  46.91718       2.082201  70.09195 1.880826  68.29291 1.524464  1.799042       2.421052 
1 1 1 20 16 14 o 23.04738 3.260736  6.609218       1.339158  7.773999       1.611717  4.012070       2.406660  27.42903 2.937976  18.66573 5.822189  8.763300       6.521472 
1 1 1 20 16 15 o 8.733458 2.757194  -0.3156047     0.9216096 -0.3784229     1.645382  -0.2868867     1.112501  9.553230 4.251880  7.913684 3.511410  1.639546       5.514388 
1 1 1 20 16 16 o 21.52840 7.494275  0.000000       0.000000  ?              ?         7.047345       3.964794  ?        ?         21.52840 7.494275  ?              ?        
1 1 1 20 16 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 20 17 0  o 35.24226 2.176840  11.83736       1.092251  11.46352       1.181283  14.04070       2.867817  33.70876 1.762379  36.77576 3.981023  0.000000       0.000000 
1 1 1 20 17 1  o 92.71198 1.399003  86.24259       2.588447  88.53023       3.574302  83.71980       3.753502  94.01315 1.900958  91.41080 2.053095  2.602348       2.798007 
1 1 1 20 17 2  o 10.62827 2.598671  1.178893       0.5485311 1.178893       0.5485311 ?              ?         10.62827 2.598671  ?        ?         ?              ?        
1 1 1 20 17 3  o 46.97634 1.258686  22.07210       1.181394  21.43287       1.627194  22.78465       1.717988  46.25902 1.758786  47.69366 1.801066  -1.434647      2.517373 
1 1 1 20 17 4  o 58.34123 1.242841  34.06290       1.448450  33.58385       1.994254  34.59776       2.107247  57.90921 1.721880  58.77325 1.792693  -0.8640366     2.485682 
1 1 1 20 17 5  o 7.083858 2.343602  -1.117334      0.7930528 -1.162425      0.9899977 -1.036576      1.324897  6.293863 2.970217  7.873853 3.625975  -1.579990      4.687204 
1 1 1 20 17 6  o 31.72365 1.560869  9.955286       0.9477482 9.635553       1.171459  10.56106       1.612463  31.00857 1.888928  32.43873 2.485397  -1.430162      3.121738 
1 1 1 20 17 7  o 26.18029 3.299714  6.039903       1.276072  5.549274       1.384318  8.814138       3.291783  23.49229 2.946325  28.86829 5.905219  -5.375998      6.599427 
1 1 1 20 17 8  o 82.63968 1.377031  68.48780       2.275556  69.03285       3.253420  67.96577       3.183950  82.95981 1.960841  82.31955 1.933897  0.6402588      2.754061 
1 1 1 20 17 9  o 51.56195 1.556985  26.94639       1.576001  27.95756       2.064076  25.53275       2.440526  52.76088 1.956067  50.36303 2.422934  2.397842       3.113969 
1 1 1 20 17 10 o 60.85703 1.495358  37.25766       1.815868  37.02876       2.655263  37.45877       2.488857  60.66936 2.188306  61.04471 2.038553  -0.3753510     2.990716 
1 1 1 20 17 11 o 32.65551 1.273595  10.18587       0.7180102 11.81080       1.492122  9.696234       0.8190757 34.22076 2.180141  31.09026 1.317255  3.130507       2.547190 
1 1 1 20 17 12 o 38.50524 1.203515  14.74263       0.8421488 15.34515       1.574556  14.50120       0.9966872 39.00085 2.018618  38.00963 1.311098  0.9912224      2.407031 
1 1 1 20 17 13 o 24.56457 1.705907  6.077713       0.7428980 6.292941       1.441654  5.999897       0.8668547 24.75603 2.911722  24.37311 1.778301  0.3829250      3.411815 
1 1 1 20 17 14 o 28.72752 1.697057  8.559390       0.8809963 8.182209       1.622607  8.717063       1.049099  28.12399 2.884739  29.33104 1.788377  -1.207052      3.394114 
1 1 1 20 17 15 o 12.21495 3.769055  0.5353336      1.531662  1.083471       1.682505  -2.116972      3.701036  11.91239 4.733478  12.51751 5.866624  -0.6051245     7.538109 
1 1 1 20 17 16 o 35.95280 5.575436  0.000000       0.000000  ?              ?         16.18637       4.009050  ?        ?         35.95280 5.575436  ?              ?        
1 1 1 20 17 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 20 18 0  o 60.94448 1.583743  37.24114       1.927520  37.24114       1.927520  37.24114       1.927520  60.94448 1.583743  60.94448 1.583743  0.000000       0.000000 
1 1 1 20 18 1  o 25.12045 1.564090  6.427023       0.7715809 7.027998       1.030695  5.660884       1.163739  26.48473 1.945828  23.75618 2.449340  2.728554       3.128181 
1 1 1 20 18 2  o 133.1086 1.928632  177.5075       3.636672  177.3645       3.937667  178.3369       9.483982  133.1041 1.479168  133.1131 3.562378  -0.9002686E-02 3.857263 
1 1 1 20 18 3  o 37.54581 1.237696  13.50917       0.8669336 12.53350       1.035361  15.79786       1.585740  35.38405 1.463034  39.70758 1.996772  -4.323532      2.475392 
1 1 1 20 18 4  o 11.68499 2.859474  1.245965       0.7993129 1.332688       1.006901  1.098190       1.314370  11.68389 3.781900  11.68610 4.289943  -0.2208710E-02 5.718949 
1 1 1 20 18 5  o 70.35104 1.214540  49.95866       1.650180  51.09316       2.091840  48.08937       2.685114  71.43358 1.464185  69.26852 1.938192  2.165062       2.429080 
1 1 1 20 18 6  o 57.09192 2.017053  36.42020       1.624835  38.19358       1.782677  27.71537       3.949581  61.76220 1.443178  52.42165 3.767128  9.340553       4.034107 
1 1 1 20 18 7  o 115.4235 1.490608  133.2650       3.434650  139.2266       5.047642  128.1248       4.687036  117.8155 2.142181  113.0315 2.073332  4.784012       2.981216 
1 1 1 20 18 8  o 82.37358 1.367838  68.04491       2.253271  69.20865       3.210143  66.91470       3.163579  83.06799 1.932238  81.67918 1.936588  1.388809       2.735675 
1 1 1 20 18 9  o 52.25216 2.463139  0.000000       0.000000  ?              ?         27.50684       2.574087  ?        ?         52.25216 2.463139  ?              ?        
1 1 1 20 18 10 o 58.02187 1.418734  33.74365       1.641630  32.10712       2.221506  35.71245       2.436605  56.48597 1.966423  59.55777 2.045581  -3.071804      2.837467 
1 1 1 20 18 11 o 49.37672 2.561489  23.65095       2.043144  27.33200       4.644935  22.76788       2.275054  51.29493 4.527675  47.45852 2.396887  3.836407       5.122978 
1 1 1 20 18 12 o 66.13776 1.206635  42.62416       1.471414  47.66769       2.725905  40.55037       1.747938  68.73360 1.982949  63.54193 1.375421  5.191662       2.413270 
1 1 1 20 18 13 o 70.09757 1.200611  49.82319       1.638528  48.74467       2.621822  50.51440       2.098906  69.39025 1.889186  70.80489 1.482176  -1.414642      2.401222 
1 1 1 20 18 14 f 30.27129 1.657602  8.728786       0.8743576 10.74785       1.810003  8.114208       0.9986016 32.24500 2.806642  28.29759 1.764464  3.947411       3.315203 
1 1 1 20 18 15 o 12.61092 3.825597  0.9150192      1.538749  1.509020       1.664659  -2.571983      4.033272  12.60950 4.785724  12.61233 5.969725  -0.2828598E-02 7.651194 
1 1 1 20 18 16 o 12.83224 5.953513  0.000000       0.000000  ?              ?         -0.3422605     3.658800  ?        ?         12.83224 5.953513  ?              ?        
1 1 1 20 18 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 20 19 0  o 17.00953 4.358554  2.526714       1.050055  1.917159       1.129477  6.409434       2.850616  11.62730 4.869530  22.39176 7.230191  0.000000       0.000000 
1 1 1 20 19 1  o 75.67026 0.9378929 57.32979       1.379827  57.39635       1.756848  57.22264       2.229159  75.73530 1.159861  75.60521 1.474210  0.1300888      1.875786 
1 1 1 20 19 2  o 23.45284 2.169197  5.535815       1.013514  6.134363       1.440020  4.948271       1.426722  24.71668 2.913053  22.18899 3.214932  2.527685       4.338395 
1 1 1 20 19 3  o 44.49027 1.239326  20.19242       1.061405  21.32199       1.352554  18.38177       1.712433  46.15038 1.465376  42.83017 1.999097  3.320213       2.478652 
1 1 1 20 19 4  o 128.2264 2.093726  161.4779       4.138063  159.3665       4.560419  171.3188       9.845572  126.1175 1.808004  130.3352 3.777019  -4.217720      4.187451 
1 1 1 20 19 5  o 128.3515 2.057132  165.5261       4.769723  165.4878       5.643851  165.6219       8.922391  128.4612 2.196715  128.2418 3.478738  0.2193756      4.114264 
1 1 1 20 19 6  o 145.7044 1.849822  214.0945       5.351237  221.4080       7.220924  205.1851       7.969985  148.5190 2.430977  142.8898 2.788856  5.629135       3.699644 
1 1 1 20 19 7  o 27.35276 1.820469  7.346857       0.9554821 6.937127       1.179346  8.129559       1.630011  26.28590 2.243305  28.41963 2.867755  -2.133734      3.640939 
1 1 1 20 19 8  o 37.31550 1.614302  13.99607       1.204412  13.79032       1.678756  14.21431       1.728943  37.03449 2.266477  37.59652 2.299340  -0.5620270     3.228603 
1 1 1 20 19 9  o 13.37603 3.220731  0.9258249      1.158032  -0.5703339     1.474889  3.330839       1.869947  9.009098 4.017176  17.74295 5.035348  -8.733854      6.441463 
1 1 1 20 19 10 o 10.82164 3.081476  0.3292799      1.126766  1.409996       1.437240  -1.394309      1.815058  12.53248 4.497129  9.110793 4.214001  3.421687       6.162952 
1 1 1 20 19 11 o 37.85358 1.794010  14.35734       1.332257  13.77081       1.709139  15.26556       2.126796  36.91770 2.314797  38.78947 2.741461  -1.871777      3.588021 
1 1 1 20 19 12 o 38.30935 2.039464  15.07557       1.347452  15.18134       1.557398  14.76068       2.687181  38.77383 2.008311  37.84486 3.550259  0.9289703      4.078928 
1 1 1 20 19 13 o 25.83275 1.751317  6.725392       0.7297153 6.988947       1.621454  6.658456       0.8171417 25.97965 3.120624  25.68584 1.590646  0.2938118      3.502634 
1 1 1 20 19 14 o 36.01243 2.310597  13.63843       1.567319  13.82026       1.929327  13.28557       2.687684  36.64120 2.632729  35.38366 3.797918  1.257549       4.621195 
1 1 1 20 19 15 o 17.02422 4.935163  1.866244       2.829070  6.721322       4.482172  -1.348844      3.647429  21.38757 7.912103  12.66086 5.901012  8.726706       9.870325 
1 1 1 20 19 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 20 20 0  o 79.71526 1.796945  64.35036       2.712158  65.49920       3.361217  62.20659       4.591501  80.80705 2.082845  78.62346 2.928788  0.000000       0.000000 
1 1 1 20 20 1  f 46.30454 1.244624  21.40322       1.044688  21.30526       1.237425  21.64627       1.949186  46.13622 1.341056  46.47286 2.097124  -0.3366356     2.489249 
1 1 1 20 20 2  o 79.59146 1.579246  65.77708       2.103528  67.77863       2.411174  59.40057       4.303650  82.27861 1.465250  76.90431 2.798055  5.374298       3.158492 
1 1 1 20 20 3  o 57.86092 1.105475  33.69698       1.240980  34.24384       1.581020  32.81934       2.002896  58.48619 1.351619  57.23564 1.749693  1.250553       2.210950 
1 1 1 20 20 4  o 100.8618 1.813474  100.6882       2.887043  99.80222       3.207420  104.4702       6.626909  99.82610 1.606504  101.8975 3.251752  -2.071404      3.626947 
1 1 1 20 20 5  o 36.22035 1.423429  12.80518       0.9696143 12.17938       1.171738  14.16453       1.726938  34.86777 1.680259  37.57293 2.298115  -2.705154      2.846859 
1 1 1 20 20 6  o 48.00195 1.543783  22.34546       1.451082  19.52546       1.837290  27.02100       2.365750  44.11896 2.082200  51.88495 2.279804  -7.765987      3.087565 
1 1 1 20 20 7  o 41.78026 1.344920  16.69148       1.068872  15.06449       1.297000  20.13551       1.887042  38.76882 1.672735  44.79169 2.106465  -6.022869      2.689840 
1 1 1 20 20 8  o 74.73244 1.420143  56.22845       2.116380  54.63498       3.088061  57.63980       2.906236  73.71598 2.094567  75.74889 1.918335  -2.032913      2.840285 
1 1 1 20 20 9  o 18.29713 3.076920  3.681116       1.124762  4.539878       1.505323  2.595691       1.692361  20.78755 3.758565  15.80670 4.872672  4.980850       6.153840 
1 1 1 20 20 10 o 36.10106 1.795712  13.17334       1.280737  13.11401       1.683585  13.25483       1.973158  36.03658 2.335939  36.16555 2.727952  -0.1289749     3.591425 
1 1 1 20 20 11 o 52.75200 2.067575  25.67886       1.766177  23.98607       1.956699  33.12357       4.103417  48.76034 2.006445  56.74366 3.615750  -7.983322      4.135151 
1 1 1 20 20 12 o 30.46806 2.488191  8.432197       1.353871  7.158428       1.551127  12.50664       2.774189  26.41042 2.936581  34.52570 4.017571  -8.115280      4.976383 
1 1 1 20 20 13 o 38.55657 1.345841  13.67482       0.8315466 17.54239       1.958603  12.82439       0.9184309 41.42060 2.364286  35.69254 1.286587  5.728065       2.691682 
1 1 1 20 20 14 o 45.45653 2.048562  22.11616       1.749068  23.70085       2.184624  19.28662       2.919183  48.11994 2.269978  42.79311 3.410810  5.326832       4.097124 
1 1 1 20 20 15 o 11.42097 3.903652  -4.246196      2.663049  -0.6471659     4.048021  -6.992263      3.535945  13.44729 6.247825  9.394665 4.681740  4.052621       7.807305 
1 1 1 20 20 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 20 21 0  o 71.66394 1.676612  52.26315       1.949123  52.74414       2.197963  50.49243       4.217236  72.55273 1.516210  70.77515 2.990857  0.000000       0.000000 
1 1 1 20 21 1  o 55.30946 0.8934297 30.63583       0.9580852 30.68279       1.214657  30.55850       1.558653  55.37210 1.096813  55.24682 1.410627  0.1252823      1.786859 
1 1 1 20 21 2  o 40.23215 1.216289  16.31119       0.9692088 17.01472       1.300785  15.43316       1.453178  41.21875 1.577905  39.24555 1.851392  1.973202       2.432578 
1 1 1 20 21 3  o 75.21402 1.165720  56.96281       1.712852  58.12184       2.210287  55.22035       2.710091  76.19048 1.450501  74.23757 1.825283  1.952904       2.331439 
1 1 1 20 21 4  o 58.59346 1.152993  34.59563       1.311967  35.28159       1.675652  33.50900       2.109023  59.36085 1.411412  57.82607 1.823592  1.534786       2.305985 
1 1 1 20 21 5  o 50.59554 1.281369  26.18453       1.261941  28.47750       1.652882  22.98009       1.953974  53.32097 1.549936  47.87011 2.040913  5.450863       2.562739 
1 1 1 20 21 6  o 32.84674 1.566526  10.80748       0.9969947 10.73643       1.260372  10.92627       1.629676  32.71837 1.926093  32.97512 2.471069  -0.2567444     3.133052 
1 1 1 20 21 7  o 15.92741 2.869098  2.185052       0.9223244 1.142302       1.113269  4.467231       1.646966  11.27227 3.966610  20.58256 4.146433  -9.310283      5.738196 
1 1 1 20 21 8  f 40.74300 1.557077  16.76271       1.262795  17.59569       1.732380  15.81828       1.844623  41.84093 2.070197  39.64507 2.326422  2.195862       3.114154 
1 1 1 20 21 9  o 31.32463 3.736595  9.360919       1.702227  12.35818       4.349865  8.818923       1.849741  33.23049 6.779752  29.41878 3.143811  3.811712       7.473191 
1 1 1 20 21 10 o 9.430086 2.954989  -0.4778185     1.064737  -0.7234291     1.335299  -0.4902598E-01 1.764325  8.239919 3.740416  10.62025 4.575712  -2.380335      5.909979 
1 1 1 20 21 11 o 35.73203 1.943106  13.36414       1.324080  14.45968       1.683533  11.58753       2.143898  37.81207 2.226185  33.65198 3.185396  4.160088       3.886213 
1 1 1 20 21 12 o 16.99464 3.410735  3.263852       1.189462  3.490688       1.458725  2.813773       2.054763  17.82728 4.162728  16.16200 5.404086  1.665279       6.821470 
1 1 1 20 21 13 o 16.60385 3.458074  3.183069       1.215715  3.484546       1.493701  2.591482       2.092407  17.66348 4.269348  15.54422 5.441119  2.119257       6.916148 
1 1 1 20 21 14 o 27.00320 4.348549  10.56762       2.384042  4.701103       4.375102  13.04522       2.843243  19.44737 7.662752  34.55902 4.113604  -15.11166      8.697098 
1 1 1 20 21 15 f 12.12984 5.700896  -1.396903      3.575253  -1.396903      3.575253  ?              ?         12.12984 5.700896  ?        ?         ?              ?        
1 1 1 20 21 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 20 22 0  o 105.6328 1.845981  114.6042       3.464008  117.8923       4.091290  106.2793       6.510013  108.4721 1.887148  102.7934 3.173208  0.000000       0.000000 
1 1 1 20 22 1  o 56.80817 0.9024822 31.73000       0.9965928 30.01373       1.253642  34.67696       1.642742  54.76338 1.144599  58.85295 1.395632  -4.089569      1.804964 
1 1 1 20 22 2  o 68.79807 1.077844  47.63843       1.460131  48.84279       1.917980  45.97830       2.251842  69.84682 1.372990  67.74933 1.661892  2.097488       2.155687 
1 1 1 20 22 3  o 120.0538 1.484920  144.2688       3.415642  143.6149       4.254102  145.4550       5.729920  119.7194 1.776698  120.3882 2.379768  -0.6688156     2.969840 
1 1 1 20 22 4  o 37.96949 1.294268  14.41228       0.9530587 14.29817       1.206042  14.60205       1.555248  37.78020 1.596130  38.15877 2.037865  -0.3785706     2.588537 
1 1 1 20 22 5  o 31.02469 1.529487  9.950164       0.9160492 11.09588       1.196046  8.324445       1.424732  33.26758 1.797616  28.78181 2.475057  4.485773       3.058975 
1 1 1 20 22 6  o 74.19057 1.264079  55.06308       1.835875  54.48390       2.359573  55.95155       2.922447  73.72060 1.600349  74.66053 1.957157  -0.9399338     2.528157 
1 1 1 20 22 7  o 65.92694 1.456001  43.12392       1.899425  47.45395       2.955556  40.07722       2.479184  68.69451 2.151232  63.15936 1.962642  5.535149       2.912003 
1 1 1 20 22 8  o 26.90761 2.426236  7.020261       1.273675  5.472691       1.617465  9.546099       2.066391  23.18115 3.488750  30.63407 3.372701  -7.452921      4.852473 
1 1 1 20 22 9  o 61.38984 1.414475  38.00418       1.734086  39.04193       2.408922  36.88804       2.498253  62.27498 1.934101  60.50470 2.064512  1.770279       2.828949 
1 1 1 20 22 10 o 53.98257 1.432647  29.37916       1.541606  29.26339       2.094637  29.51598       2.277094  53.88477 1.943626  54.08038 2.105287  -0.1956139     2.865295 
1 1 1 20 22 11 o 34.65142 1.954659  11.88753       1.312620  10.88937       1.636248  13.68961       2.198557  32.73281 2.499399  36.57002 3.005955  -3.837208      3.909318 
1 1 1 20 22 12 o 28.15533 2.368222  8.340771       1.270695  8.559097       1.589028  7.953527       2.116264  28.85363 2.753601  27.45703 3.853774  1.396606       4.736443 
1 1 1 20 22 13 o 34.87182 4.551867  15.07362       2.304767  13.24796       5.439976  15.47301       2.544411  31.28931 8.481318  38.45433 3.308355  -7.165020      9.103734 
1 1 1 20 22 14 o 31.70206 4.390790  15.05211       2.430602  7.586323       4.601100  17.94202       2.862633  22.57085 8.051660  40.83327 3.505271  -18.26242      8.781580 
1 1 1 20 22 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 20 22 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 20 23 0  o 41.68693 2.000135  14.77023       1.263731  13.42126       1.370138  22.45709       3.270669  36.46853 1.889256  46.90533 3.526028  0.000000       0.000000 
1 1 1 20 23 1  o 42.89935 0.8914888 18.27191       0.7320796 17.91572       0.9074521 18.93582       1.238914  42.31148 1.072347  43.48722 1.424458  -1.175743      1.782978 
1 1 1 20 23 2  o 30.23365 1.402592  9.194359       0.8348709 9.342472       1.093496  8.987361       1.292726  30.53368 1.790639  29.93363 2.159321  0.6000443      2.805184 
1 1 1 20 23 3  o 76.92542 1.161666  59.05517       1.737937  58.29480       2.206524  60.29773       2.820681  76.29280 1.446089  77.55802 1.818433  -1.265221      2.323332 
1 1 1 20 23 4  o 43.58016 1.235486  18.97675       1.055296  18.73414       1.358830  19.34547       1.675158  43.24044 1.571250  43.91989 1.907061  -0.6794472     2.470973 
1 1 1 20 23 5  o 56.66673 1.340237  32.08603       1.376340  31.90787       1.629762  32.52904       2.569956  56.43284 1.443984  56.90062 2.258284  -0.4677849     2.680473 
1 1 1 20 23 6  o 82.13387 1.739123  63.22171       2.245757  60.52301       2.473764  75.87005       5.355475  77.67484 1.592384  86.59288 3.092330  -8.918037      3.478246 
1 1 1 20 23 7  o 67.04408 1.457491  44.58548       1.927705  48.75207       3.034385  41.76597       2.496134  69.61404 2.179435  64.47411 1.935765  5.139938       2.914982 
1 1 1 20 23 8  f 52.37666 1.502188  27.55296       1.570093  29.56234       2.315367  25.84234       2.136319  54.13399 2.138552  50.61933 2.110181  3.514660       3.004375 
1 1 1 20 23 9  o 26.38421 3.622242  9.198482       1.181698  9.754066       1.259707  5.124893       3.411009  31.10874 2.024684  21.65968 6.955803  9.449053       7.244483 
1 1 1 20 23 10 o 25.58978 2.339888  6.421680       1.171226  5.233008       1.485295  8.376044       1.904515  22.59853 3.286264  28.58104 3.331781  -5.982513      4.679775 
1 1 1 20 23 11 o 20.94648 2.971216  4.995077       1.171060  5.746740       1.486068  3.763537       1.902179  23.57959 3.151173  18.31338 5.038116  5.266214       5.942432 
1 1 1 20 23 12 o 30.08733 2.442260  10.09206       1.367491  12.19549       1.782756  7.085268       2.131478  34.45028 2.587434  25.72439 4.142912  8.725883       4.884520 
1 1 1 20 23 13 o 13.82691 4.251285  0.7581596      2.014129  -1.326553      4.294303  1.346097       2.280528  14.16098 6.523839  13.49285 5.452818  0.6681261      8.502570 
1 1 1 20 23 14 f 14.94023 4.433571  1.195292       2.313029  -1.035764      2.991912  4.509636       3.646635  11.63086 5.391346  18.24960 7.039859  -6.618742      8.867143 
1 1 1 20 23 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 20 24 0  o 36.45153 2.217006  11.31417       0.9706476 10.78863       1.016413  16.75887       3.271569  32.72003 1.560785  40.18303 4.150230  0.000000       0.000000 
1 1 1 20 24 1  o 114.1754 1.187304  131.0706       2.661664  132.9582       3.463456  128.3476       4.159822  115.2074 1.503140  113.1435 1.838295  2.063850       2.374607 
1 1 1 20 24 2  o 94.46072 1.250318  89.38155       2.314757  89.10281       2.987257  89.80037       3.661941  94.29983 1.583914  94.62163 1.935044  -0.3218002     2.500636 
1 1 1 20 24 3  o 96.19382 1.281134  92.12535       2.384187  90.28181       2.997527  95.30010       3.933617  94.92301 1.578926  97.46461 2.017972  -2.541603      2.562268 
1 1 1 20 24 4  o 68.19052 1.141996  46.82584       1.535440  47.93856       2.022712  45.31278       2.358680  69.16623 1.462211  67.21482 1.754583  1.951408       2.283993 
1 1 1 20 24 5  o 41.40284 1.503552  18.40023       1.098908  20.02191       1.315463  14.65468       1.999187  44.68602 1.471896  38.11967 2.622251  6.566349       3.007105 
1 1 1 20 24 6  o 37.26165 1.652487  13.98135       1.230201  13.20297       1.734790  14.76873       1.744787  36.21183 2.395336  38.31147 2.277108  -2.099640      3.304974 
1 1 1 20 24 7  o 12.38687 2.975631  1.398792       0.7683591 1.354635       0.8665109 1.561251       1.662063  11.46841 3.476919  13.30533 4.829964  -1.836926      5.951262 
1 1 1 20 24 8  o 47.21290 2.283558  23.36367       1.417351  23.58997       1.518835  21.83796       3.943650  48.46093 1.567072  45.96487 4.289852  2.496063       4.567116 
1 1 1 20 24 9  o 11.25564 3.046154  0.9678842      0.9532704 1.404001       1.116706  -0.2035646     1.830202  11.93662 3.983922  10.57466 4.609186  1.361959       6.092309 
1 1 1 20 24 10 o 54.43819 1.460794  29.96139       1.583548  30.02473       2.143614  29.88530       2.349467  54.52908 1.965570  54.34731 2.161530  0.1817741      2.921588 
1 1 1 20 24 11 o 35.61505 2.035009  13.18878       1.380752  13.51628       1.724067  12.60304       2.305713  36.40265 2.368052  34.82746 3.310194  1.575184       4.070019 
1 1 1 20 24 12 o 31.60861 4.751301  12.03345       2.066093  12.07669       5.698454  12.02691       2.216943  29.30265 8.922828  33.91457 3.268423  -4.611916      9.502602 
1 1 1 20 24 13 o 18.25356 4.599232  2.355714       2.749576  8.307110       3.825744  -4.002768      3.954423  24.78755 7.257285  11.71956 5.651863  13.06799       9.198464 
1 1 1 20 24 14 o 21.97517 4.576278  5.899747       2.303444  2.716424       2.885580  11.49122       3.824335  15.30656 6.155165  28.64378 6.773715  -13.33722      9.152555 
1 1 1 20 24 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 20 25 0  o 29.10147 6.221814  12.46804       3.106468  6.903656       6.783112  13.94484       3.494469  21.25018 11.52438  36.95277 4.693884  0.000000       0.000000 
1 1 1 20 25 1  o 125.2023 1.268536  157.3349       3.101147  157.9446       3.980700  156.3936       4.946266  125.5472 1.585340  124.8575 1.980765  0.6897049      2.537072 
1 1 1 20 25 2  o 55.09605 1.069823  30.44586       1.177779  31.38160       1.648561  29.47034       1.683244  55.96448 1.472864  54.22763 1.552017  1.736847       2.139645 
1 1 1 20 25 3  o 24.50105 1.700492  5.966496       0.8280412 5.268040       1.102828  6.869092       1.253676  22.87760 2.410280  26.12451 2.399426  -3.246912      3.400984 
1 1 1 20 25 4  o 11.08701 2.877845  1.021091       0.8385824 1.298658       1.051937  0.5371663      1.388974  11.59629 3.866662  10.57774 4.263437  1.018549       5.755690 
1 1 1 20 25 5  o 82.51579 1.435067  68.30531       2.355483  69.52171       3.533114  67.33210       3.160290  83.15668 2.124372  81.87489 1.929950  1.281792       2.870133 
1 1 1 20 25 6  o 60.24062 1.179707  36.40260       1.375584  36.24523       1.737347  36.66702       2.252043  60.10067 1.445364  60.38056 1.864874  -0.2798920     2.359414 
1 1 1 20 25 7  o 13.26973 3.686952  0.2302454      0.8946038 -0.7998821E-01 0.9354764 3.549558       3.059937  7.706118 3.326141  18.83335 6.581127  -11.12723      7.373903 
1 1 1 20 25 8  o 36.94077 1.805413  13.93260       1.119531  14.03195       1.277655  13.60408       2.323269  37.35365 1.710215  36.52789 3.180131  0.8257599      3.610826 
1 1 1 20 25 9  o 57.54173 1.518194  33.45928       1.745915  31.79202       2.453767  35.16887       2.484717  56.07839 2.187800  59.00507 2.105511  -2.926682      3.036387 
1 1 1 20 25 10 o 23.50090 2.252447  5.666237       0.9294410 5.617151       1.080786  5.805613       1.821191  23.49251 2.300277  23.50928 3.873344  -0.1677132E-01 4.504894 
1 1 1 20 25 11 o 42.01420 1.780422  18.27297       1.456267  18.92224       1.878450  17.29494       2.305480  43.08951 2.179707  40.93888 2.815758  2.150631       3.560845 
1 1 1 20 25 12 o 28.29530 5.156876  0.000000       0.000000  ?              ?         9.119150       2.810204  ?        ?         28.29530 5.156876  ?              ?        
1 1 1 20 25 13 o 15.04243 4.617383  0.8570943      2.626894  -1.220540      3.470811  3.643137       4.019207  12.46395 5.788759  17.62090 7.195220  -5.156952      9.234767 
1 1 1 20 25 14 o 17.12244 6.483766  4.482167       3.049754  4.482167       3.049754  ?              ?         17.12244 6.483766  ?        ?         ?              ?        
1 1 1 20 25 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 20 26 0  o 119.3056 2.053745  141.2109       4.136544  139.4214       4.710562  147.2404       8.646633  117.8864 1.999209  120.7247 3.588124  0.000000       0.000000 
1 1 1 20 26 1  o 8.109192 2.241691  0.4142778      0.5064801 0.4741664      0.6159762 0.2892803      0.8899023 7.854757 2.927652  8.363627 3.395521  -0.5088706     4.483381 
1 1 1 20 26 2  o 44.02551 1.304871  19.27893       1.114084  20.21051       1.832215  18.73245       1.403312  44.84045 2.043038  43.21057 1.623807  1.629883       2.609742 
1 1 1 20 26 3  o 78.16039 1.324215  61.27394       2.051541  61.89676       3.123702  60.80154       2.720536  78.48807 1.989922  77.83270 1.747682  0.6553650      2.648430 
1 1 1 20 26 4  o 77.27248 1.184064  60.10889       1.809876  61.30298       2.402409  58.54178       2.752204  78.18362 1.536389  76.36134 1.802093  1.822281       2.368128 
1 1 1 20 26 5  o 78.93057 1.197776  62.70174       1.854256  63.15545       2.403031  62.03403       2.915180  79.32117 1.514748  78.53998 1.855858  0.7811890      2.395552 
1 1 1 20 26 6  o 16.80129 3.444724  1.631666       1.148838  0.5215713      1.286352  6.006845       2.553746  10.18569 4.103952  23.41689 5.533720  -13.23120      6.889448 
1 1 1 20 26 7  f 51.52432 1.260360  27.04437       1.233296  27.82802       1.534159  25.61282       2.073541  52.64466 1.457089  50.40399 2.056921  2.240669       2.520721 
1 1 1 20 26 8  o 33.50190 1.824529  11.39096       1.042107  11.39012       1.195365  11.39364       2.127275  33.62962 1.777250  33.37418 3.187007  0.2554359      3.649059 
1 1 1 20 26 9  o 23.40211 2.200190  5.205326       0.9636887 4.531138       1.146136  6.831889       1.780251  21.07772 2.718832  25.72650 3.459955  -4.648781      4.400379 
1 1 1 20 26 10 o 32.21919 1.757000  10.54487       1.057198  10.42828       1.281103  10.79376       1.871795  32.06482 1.997677  32.37356 2.890931  -0.3087425     3.513999 
1 1 1 20 26 11 o 21.03084 5.493649  0.000000       0.000000  ?              ?         5.170788       2.335857  ?        ?         21.03084 5.493649  ?              ?        
1 1 1 20 26 12 o 16.50363 4.605129  2.102080       2.544898  -1.715988      3.835948  5.103750       3.401202  12.97988 6.050433  20.02738 6.944142  -7.047501      9.210258 
1 1 1 20 26 13 f 14.12340 4.365208  1.397558       2.312418  1.340866       3.036088  1.475880       3.568568  13.77476 5.969390  14.47205 6.370756  -0.6972914     8.730415 
1 1 1 20 26 14 o 14.03856 5.918166  2.027716       2.842260  2.027716       2.842260  ?              ?         14.03856 5.918166  ?        ?         ?              ?        
1 1 1 20 27 0  o 33.00790 2.937633  10.73164       0.9134097 10.62314       0.9457816 12.23570       3.521357  32.47439 1.462570  33.54141 5.690312  0.000000       0.000000 
1 1 1 20 27 1  o 101.5794 1.096740  103.2239       2.181494  102.2490       2.806030  104.7133       3.468369  101.0032 1.389080  102.1557 1.697590  -1.152550      2.193480 
1 1 1 20 27 2  o 9.246418 2.580316  0.4673934      0.7137050 0.1538902      1.041027  0.7454243      0.9803647 8.637995 3.608381  9.854841 3.689404  -1.216846      5.160631 
1 1 1 20 27 3  o 47.30923 1.093214  22.45515       1.028610  22.45547       1.383637  22.45475       1.537910  47.31779 1.462069  47.30067 1.625675  0.1711655E-01  2.186428 
1 1 1 20 27 4  o 32.75566 1.383766  9.392138       0.8363096 5.828184       1.007430  17.29282       1.499965  24.04761 2.094657  41.46370 1.808769  -17.41609      2.767532 
1 1 1 20 27 5  o 28.27765 2.270320  8.421815       0.9339560 8.557039       1.022522  7.741099       2.294177  29.17024 1.752681  27.38507 4.188738  1.785175       4.540641 
1 1 1 20 27 6  o 54.98922 1.159164  30.76407       1.236354  32.04075       1.586261  28.78817       1.973402  56.49797 1.403821  53.48047 1.844975  3.017498       2.318328 
1 1 1 20 27 7  o 74.10534 1.207042  54.93520       1.715136  54.14074       2.133460  56.38683       2.883872  73.41532 1.453007  74.79536 1.927842  -1.380035      2.414084 
1 1 1 20 27 8  o 32.02064 1.747422  10.99075       1.004512  11.91771       1.214085  8.979094       1.788536  34.39496 1.764917  29.64632 3.016455  4.748640       3.494844 
1 1 1 20 27 9  o 45.49704 1.954041  21.20869       1.371275  21.18979       1.517866  21.29263       3.198295  45.81606 1.656479  45.17802 3.539659  0.6380386      3.908082 
1 1 1 20 27 10 o 36.12261 1.983093  13.50178       1.428508  12.59951       2.046156  14.35970       1.995238  34.88990 2.932305  37.35532 2.670620  -2.465420      3.966185 
1 1 1 20 27 11 o 31.86567 4.266211  12.81731       2.304922  9.784265       4.370073  13.98624       2.712961  27.41059 7.671637  36.32074 3.734727  -8.910145      8.532421 
1 1 1 20 27 12 o 18.79255 4.332552  3.597196       2.510630  -2.858688      3.814910  8.529532       3.334516  11.99957 5.728956  25.58553 6.501008  -13.58596      8.665105 
1 1 1 20 27 13 o 24.99557 7.041823  0.000000       0.000000  ?              ?         9.319378       3.670184  ?        ?         24.99557 7.041823  ?              ?        
1 1 1 20 27 14 o 13.81663 5.872441  2.125027       2.836674  2.125027       2.836674  ?              ?         13.81663 5.872441  ?        ?         ?              ?        
1 1 1 20 28 0  o 58.28428 1.817047  35.49965       1.535832  36.06810       1.681973  32.64831       3.767007  59.96260 1.404229  56.60595 3.351832  0.000000       0.000000 
1 1 1 20 28 1  o 19.44231 2.045535  3.892503       0.5586689 3.893102       0.6091205 3.889336       1.401967  19.69368 1.546488  19.19094 3.787510  0.5027351      4.091071 
1 1 1 20 28 2  o 35.69151 1.710133  12.50935       1.198558  14.80081       1.932639  11.07724       1.527856  38.25622 2.525916  33.12681 2.306072  5.129410       3.420266 
1 1 1 20 28 3  o 27.81038 2.079804  7.954555       1.136189  8.446815       1.502915  7.297960       1.735745  28.87577 2.602381  26.74500 3.244990  2.130772       4.159609 
1 1 1 20 28 4  o 8.606811 2.569493  -0.1035347     0.7598098 -0.5717069     0.9723992 0.6304275      1.217527  6.994127 3.179428  10.21949 4.037378  -3.225367      5.138987 
1 1 1 20 28 5  o 64.11102 1.121545  41.00104       1.403460  39.96946       1.788188  42.65579       2.264794  63.09971 1.416954  65.12234 1.738876  -2.022636      2.243089 
1 1 1 20 28 6  o 45.09852 1.192555  20.50044       1.039651  20.62239       1.314006  20.29633       1.700031  45.31283 1.449927  44.88420 1.893796  0.4286270      2.385110 
1 1 1 20 28 7  o 33.57108 1.507223  11.20158       0.9590932 10.82200       1.172299  11.96994       1.667892  32.77650 1.788323  34.36567 2.426683  -1.589176      3.014447 
1 1 1 20 28 8  o 9.897990 2.814388  0.5903368      0.8163216 0.7908190      0.9688900 0.9983059E-01  1.515510  9.816022 3.669160  9.979959 4.268534  -0.1639366     5.628776 
1 1 1 20 28 9  o 29.63872 2.015224  9.044605       1.192322  8.925090       1.632425  9.181276       1.745661  29.45294 2.771243  29.82450 2.926555  -0.3715591     4.030448 
1 1 1 20 28 10 o 27.67498 2.507073  7.820994       1.295301  5.227478       1.676276  11.66468       2.040679  21.85326 3.982837  33.49669 3.046091  -11.64343      5.014146 
1 1 1 20 28 11 o 36.62003 4.103642  16.51774       2.727790  9.812561       3.904128  22.91305       3.812847  27.41760 7.074609  45.82245 4.160457  -18.40485      8.207283 
1 1 1 20 28 12 o 26.25503 4.470057  9.269260       2.378636  6.640771       3.290441  12.14631       3.442508  21.57021 6.822172  30.93986 5.777853  -9.369654      8.940113 
1 1 1 20 28 13 o 14.17987 4.238663  2.166149       2.120711  3.152512       2.851968  0.9462084      3.171727  15.34772 6.140977  13.01201 5.844096  2.335711       8.477326 
1 1 1 20 29 0  o 24.79621 4.344707  8.657118       0.8712739 8.837175       0.9001021 5.980468       3.470423  29.57742 1.530278  20.01500 8.553604  0.000000       0.000000 
1 1 1 20 29 1  o 54.10146 1.120824  29.02802       1.026188  28.70343       1.169262  30.11619       2.140898  53.51692 1.092423  54.68599 1.957447  -1.169075      2.241648 
1 1 1 20 29 2  o 27.77949 1.464628  7.796683       0.8111047 7.461346       1.179371  8.097650       1.117296  27.20110 2.167873  28.35788 1.969991  -1.156776      2.929255 
1 1 1 20 29 3  o 38.80160 1.155109  15.06734       0.8942134 14.25040       1.213816  16.03693       1.322363  37.65879 1.611597  39.94441 1.655253  -2.285625      2.310219 
1 1 1 20 29 4  o 20.60932 1.875287  4.294792       0.7608228 4.247210       0.9897397 4.363524       1.189534  20.49372 2.414739  20.72492 2.869816  -0.2312012     3.750575 
1 1 1 20 29 5  o 18.51145 2.315976  3.653214       0.8000426 3.902586       1.013868  3.241685       1.302438  19.61592 2.584298  17.40698 3.844005  2.208941       4.631951 
1 1 1 20 29 6  o 36.45661 1.333794  13.68597       0.9368402 14.62500       1.200607  12.22414       1.497989  38.13451 1.574173  34.77870 2.153601  3.355812       2.667587 
1 1 1 20 29 7  o 33.27478 1.430683  10.69357       0.8837425 9.906060       1.051031  12.59381       1.632651  31.34282 1.676669  35.20673 2.318664  -3.863909      2.861367 
1 1 1 20 29 8  o 75.53348 1.396070  57.75331       2.107254  54.82853       2.918838  60.93723       3.045404  73.53381 1.984691  77.53315 1.963937  -3.999344      2.792140 
1 1 1 20 29 9  o 18.66526 3.021671  3.896716       1.105726  4.337344       1.547412  3.436995       1.580580  19.84904 4.038239  17.48147 4.496066  2.367575       6.043343 
1 1 1 20 29 10 o 13.65123 4.261756  -0.1828178E-01 2.203791  1.126303       3.624043  -0.6898904     2.776052  15.29392 6.573000  12.00854 5.426410  3.285373       8.523512 
1 1 1 20 29 11 o 25.23293 4.729061  8.569811       2.447159  7.385100       3.685241  9.504263       3.272941  23.04098 7.208184  27.42488 6.123573  -4.383900      9.458122 
1 1 1 20 29 12 o 19.30011 4.520357  4.602772       2.160633  2.064276       2.763839  8.592227       3.464825  14.26689 5.914423  24.33333 6.837698  -10.06645      9.040714 
1 1 1 20 29 13 o 11.95195 3.833359  0.3551925      1.968711  0.4342956      2.978396  0.2938135      2.623589  12.25532 5.569306  11.64859 5.268908  0.6067371      7.666718 
1 1 1 20 30 0  o 8.435972 3.932169  0.3692436      0.6934357 0.3478056      0.7091627 0.8365651      3.311021  5.729363 3.460037  11.14258 7.062291  0.000000       0.000000 
1 1 1 20 30 1  o 51.73982 0.8916559 26.80226       0.8872271 26.67129       1.110226  27.03370       1.475899  51.58673 1.076077  51.89292 1.422062  -0.3061905     1.783312 
1 1 1 20 30 2  o 53.71017 1.050207  28.91651       1.127012  27.73118       1.552386  30.23745       1.638793  52.54980 1.477062  54.87054 1.493327  -2.320740      2.100414 
1 1 1 20 30 3  o 44.80590 1.059364  19.92968       0.9414204 18.44333       1.238224  21.96594       1.449290  42.85625 1.444625  46.75554 1.549859  -3.899292      2.118727 
1 1 1 20 30 4  o 44.59466 1.371990  20.29321       1.104447  20.62155       1.312100  19.49506       2.045718  45.30400 1.448105  43.88531 2.330755  1.418694       2.743981 
1 1 1 20 30 5  o 46.71822 1.142667  21.84282       1.053204  21.28407       1.372724  22.64243       1.642130  46.01645 1.491558  47.41998 1.731475  -1.403530      2.285334 
1 1 1 20 30 6  o 32.04838 1.422285  10.54453       0.8688675 10.92733       1.088005  9.870612       1.443594  32.92440 1.652277  31.17236 2.315503  1.752043       2.844569 
1 1 1 20 30 7  o 52.57582 1.310083  27.99854       1.375640  27.41306       1.986059  28.53847       1.907231  52.02796 1.908647  53.12369 1.795086  -1.095730      2.620165 
1 1 1 20 30 8  f 28.77306 2.046674  8.562575       1.177758  8.629202       1.671534  8.496888       1.659730  28.88453 2.893477  28.66160 2.895390  0.2229328      4.093347 
1 1 1 20 30 9  o 23.84802 3.442229  6.688397       1.375137  7.005730       1.576274  5.677548       2.813311  25.96596 3.035270  21.73008 6.179231  4.235876       6.884458 
1 1 1 20 30 10 o 16.07081 4.448985  2.507468       2.243787  0.1295984E-01  3.527726  4.202250       2.907766  13.72447 6.163736  18.41714 6.417339  -4.692664      8.897970 
1 1 1 20 30 11 o 18.55239 4.287953  4.047226       1.726294  2.938717       2.058892  6.671207       3.167703  15.43883 5.398023  21.66594 6.663897  -6.227105      8.575907 
1 1 1 20 30 12 o 14.54610 4.220819  2.590598       1.962137  2.452001       2.687166  2.748892       2.871785  14.30777 5.869635  14.78444 6.067011  -0.4766722     8.441637 
1 1 1 20 31 0  o 41.84031 2.306977  18.10387       1.054672  18.12264       1.103832  17.90712       3.573869  42.47230 1.302168  41.20832 4.426390  0.000000       0.000000 
1 1 1 20 31 1  o 17.72538 1.428756  3.080733       0.4835002 2.887333       0.5923938 3.466635       0.8367996 16.93537 1.748983  18.51539 2.259741  -1.580017      2.857511 
1 1 1 20 31 2  o 25.48350 1.440824  6.516365       0.7321551 7.140203       1.085386  5.995489       0.9917808 26.59566 2.040533  24.37133 2.034728  2.224323       2.881648 
1 1 1 20 31 3  o 13.68035 2.480010  1.955517       0.7252419 1.003992       1.008031  2.976590       1.044220  10.56965 3.768878  16.79105 3.224492  -6.221396      4.960020 
1 1 1 20 31 4  o 43.31188 1.163187  18.97552       1.002551  20.33833       1.386178  17.48077       1.451733  44.96785 1.541300  41.65592 1.742530  3.311924       2.326374 
1 1 1 20 31 5  o 15.29719 2.479068  2.324138       0.7902425 1.197782       1.033122  3.912436       1.226817  11.11490 3.829741  19.47948 3.148999  -8.364577      4.958137 
1 1 1 20 31 6  o 10.95418 2.966238  0.9398855      0.9104446 1.102417       1.263404  0.7642996      1.313164  11.28330 4.195368  10.62507 4.194421  0.6582336      5.932477 
1 1 1 20 31 7  o 18.11895 3.189343  3.757009       1.101992  3.956582       1.327426  3.314485       1.976641  19.12751 3.602027  17.11040 5.264318  2.017105       6.378686 
1 1 1 20 31 8  o 53.10481 2.901312  0.000000       0.000000  ?              ?         29.21047       3.081473  ?        ?         53.10481 2.901312  ?              ?        
1 1 1 20 31 9  f 13.02610 4.058971  0.1769258      2.054842  -0.8506995     3.354270  0.7942501      2.599784  12.86843 5.864534  13.18377 5.613220  -0.3153353     8.117943 
1 1 1 20 31 10 o 14.95741 4.332806  1.876691       2.026932  3.449518       3.284321  0.9090976      2.576034  16.96378 6.652556  12.95103 5.553045  4.012757       8.665611 
1 1 1 20 31 11 o 14.07580 6.049589  0.000000       0.000000  ?              ?         1.873044       3.069952  ?        ?         14.07580 6.049589  ?              ?        
1 1 1 20 31 12 o 22.46201 3.804163  6.852789       2.048929  2.248266       2.843499  11.82537       2.954960  14.03036 5.917312  30.89365 4.782472  -16.86328      7.608325 
1 1 1 20 32 0  o 84.92093 1.863659  75.77471       2.585245  78.09534       2.940829  67.88156       5.423656  88.18052 1.668839  81.66133 3.332847  0.000000       0.000000 
1 1 1 20 32 1  o 19.86818 1.293783  3.998794       0.4989306 4.064396       0.6363221 3.894094       0.8038796 20.10053 1.582849  19.63583 2.046971  0.4646988      2.587566 
1 1 1 20 32 2  o 42.73579 1.086670  18.40059       0.9260576 17.95943       1.353295  18.78909       1.269960  42.24240 1.601821  43.22919 1.468869  -0.9867821     2.173340 
1 1 1 20 32 3  o 24.72914 1.569473  6.241365       0.7704874 6.992965       1.078616  5.458253       1.100996  26.28424 2.051832  23.17404 2.375494  3.110195       3.138946 
1 1 1 20 32 4  o 52.27270 1.085504  27.53399       1.129937  27.43602       1.527460  27.65241       1.679248  52.18907 1.463391  52.35633 1.603672  -0.1672630     2.171008 
1 1 1 20 32 5  o 43.95989 1.297885  19.63049       1.136218  18.47756       1.652670  20.66389       1.564651  42.70221 1.935111  45.21758 1.730136  -2.515369      2.595770 
1 1 1 20 32 6  o 18.09873 2.570846  3.551038       0.9107277 4.277941       1.278349  2.801846       1.297799  20.28039 3.151686  15.91707 4.062496  4.363322       5.141693 
1 1 1 20 32 7  o 15.19961 4.459826  1.669026       1.757139  1.362168       4.563060  1.722450       1.903966  16.77415 7.294366  13.62506 5.133462  3.149091       8.919653 
1 1 1 20 32 8  o 18.82787 4.256840  4.421595       1.957884  1.740527       3.449630  5.695653       2.378007  15.65874 6.556613  21.99700 5.430799  -6.338258      8.513680 
1 1 1 20 32 9  o 9.746092 3.332528  -3.162300      1.933290  -4.719639      3.230834  -2.293622      2.412973  9.920860 4.854946  9.571322 4.566450  0.3495378      6.665055 
1 1 1 20 32 10 o 10.67547 4.997322  -1.250404      2.656196  -1.250404      2.656196  ?              ?         10.67547 4.997322  ?        ?         ?              ?        
1 1 1 20 32 11 o 11.38010 3.662387  -1.187835      1.933046  -3.866884      2.624344  1.989648       2.858065  8.766160 4.315251  13.99404 5.918693  -5.227877      7.324774 
1 1 1 20 33 0  o 20.29295 4.235583  6.265753       0.7834905 6.386438       0.8039390 3.983512       3.496055  25.06281 1.617663  15.52310 8.315277  0.000000       0.000000 
1 1 1 20 33 1  o 18.32519 1.380419  3.303638       0.4975339 2.882854       0.6367944 3.963020       0.7971470 16.87802 1.886461  19.77236 2.015812  -2.894337      2.760839 
1 1 1 20 33 2  o 51.18037 1.055238  26.33664       1.075839  27.03224       1.603154  25.76672       1.451114  51.77898 1.548074  50.58177 1.434424  1.197208       2.110475 
1 1 1 20 33 3  o 86.77719 1.346715  76.28455       2.336070  73.53059       3.305264  79.03331       3.302142  85.19137 1.939906  88.36301 1.868509  -3.171646      2.693429 
1 1 1 20 33 4  o 50.23224 1.279613  25.71778       1.274362  23.92457       1.889760  27.21334       1.725818  48.56767 1.945492  51.89681 1.662740  -3.329140      2.559227 
1 1 1 20 33 5  o 18.72361 2.392296  3.824203       0.8575608 2.822672       1.238751  4.745918       1.188365  16.00047 3.900853  21.44676 2.770501  -5.446295      4.784593 
1 1 1 20 33 6  o 17.05116 3.255838  3.358152       1.140890  3.791510       1.463630  2.687105       1.821311  18.51128 4.063958  15.59104 5.087845  2.920238       6.511676 
1 1 1 20 33 7  f 25.26582 3.719636  9.358537       1.812619  2.629848       3.452580  11.91886       2.129737  16.77121 6.737495  33.76043 3.154191  -16.98923      7.439272 
1 1 1 20 33 8  o 27.89547 3.879786  9.195488       1.916385  9.525300       3.597973  9.064865       2.264297  26.99239 6.689998  28.79855 3.931271  -1.806156      7.759572 
1 1 1 20 33 9  o 17.85501 4.306720  4.265245       1.861254  3.608114       2.649098  4.905883       2.615643  16.66001 6.092827  19.05001 6.088415  -2.390003      8.613440 
1 1 1 20 33 10 f 19.11694 4.208685  5.118147       1.909250  2.838288       2.542121  8.068167       2.891710  14.61714 5.815166  23.61673 6.085718  -8.999597      8.417370 
1 1 1 20 33 11 o 15.34132 4.231769  2.831684       1.935170  5.366598       3.028157  1.081781       2.515960  18.40207 6.535223  12.28057 5.377949  6.121505       8.463538 
1 1 1 20 34 0  o 45.90488 2.205888  23.17827       1.216591  23.60288       1.293432  19.91985       3.583054  48.44806 1.337117  43.36169 4.204269  0.000000       0.000000 
1 1 1 20 34 1  o 37.09248 1.371696  0.000000       0.000000  ?              ?         13.85522       1.017592  ?        ?         37.09248 1.371696  ?              ?        
1 1 1 20 34 2  o 11.75514 2.300860  1.485139       0.7217069 -0.7047367     1.228529  2.639120       0.8918155 7.759769 3.539803  15.75051 2.940346  -7.990744      4.601721 
1 1 1 20 34 3  o 33.48988 1.505438  11.54793       0.9787714 10.86669       1.559271  11.99089       1.257339  32.58584 2.392559  34.39393 1.827851  -1.808094      3.010876 
1 1 1 20 34 4  o 27.98540 1.623246  7.859808       0.8867174 8.677577       1.446279  7.367272       1.122423  29.07669 2.487008  26.89412 2.086744  2.182568       3.246491 
1 1 1 20 34 5  o 28.68533 1.937726  8.438908       1.091449  8.225152       1.408096  8.760634       1.727499  28.31108 2.486829  29.05957 2.972340  -0.7484951     3.875451 
1 1 1 20 34 6  f 25.39950 3.757743  8.709834       1.725213  4.564983       3.246661  10.34069       2.036531  19.40992 6.779301  31.38907 3.244013  -11.97915      7.515487 
1 1 1 20 34 7  o 29.58458 3.525526  10.88444       1.732754  8.407634       3.245985  11.87150       2.049138  25.63579 6.354687  33.53336 3.055372  -7.897572      7.051053 
1 1 1 20 34 8  f 25.93463 3.508066  8.999985       1.765100  3.920374       2.662552  12.98275       2.357626  17.32325 6.130443  34.54601 3.412299  -17.22276      7.016133 
1 1 1 20 34 9  o 11.51487 3.664631  0.2214313      1.783529  -0.9690534E-01 2.664524  0.4798379      2.400646  11.42987 5.213762  11.59987 5.151190  -0.1700039     7.329261 
1 1 1 20 34 10 o 17.26578 4.190969  3.992946       1.842931  2.181880       2.468713  6.272695       2.769790  13.80078 5.637837  20.73078 6.202553  -6.930004      8.381938 
1 1 1 20 35 0  o 8.808621 4.023630  0.5783015      1.295726  0.7539209      1.410782  -0.3685399     3.275764  8.039671 4.866985  9.577572 6.408655  0.000000       0.000000 
1 1 1 20 35 1  o 20.56363 2.200878  4.703601       0.7030125 4.048142       1.487046  4.892262       0.7977968 19.16263 4.009645  21.96461 1.816095  -2.801981      4.401755 
1 1 1 20 35 2  o 42.54136 1.930797  0.000000       0.000000  ?              ?         18.38632       1.642774  ?        ?         42.54136 1.930797  ?              ?        
1 1 1 20 35 3  o 7.719699 3.589335  -1.042959      1.339154  -1.042959      1.339154  ?              ?         7.719699 3.589335  ?        ?         ?              ?        
1 1 1 20 35 4  o 24.63509 3.015805  0.000000       0.000000  ?              ?         6.309470       1.485892  ?        ?         24.63509 3.015805  ?              ?        
1 1 1 20 35 5  o 10.30122 3.408480  -0.8726284     1.407915  -2.688895      3.380288  -0.4914123     1.548637  11.54611 5.465101  9.056326 4.074753  2.489781       6.816960 
1 1 1 20 35 6  f 13.55001 3.972127  1.283801       1.576486  1.981470       3.126710  1.045985       1.825508  15.13049 6.282697  11.96954 4.861984  3.160945       7.944254 
1 1 1 20 35 7  o 22.20954 4.589221  0.000000       0.000000  ?              ?         5.845017       1.969101  ?        ?         22.20954 4.589221  ?              ?        
1 1 1 20 35 8  o 26.06158 3.520545  8.636084       1.680384  7.436721       2.837779  9.283709       2.085284  23.29716 6.041038  28.82600 3.617019  -5.528843      7.041091 
1 1 1 20 35 9  o 23.00625 3.699097  7.416662       1.764760  4.191496       2.797060  9.549604       2.274654  17.14729 6.261682  28.86520 3.940131  -11.71791      7.398195 
1 1 1 20 36 0  o 9.984945 6.161579  1.126408       2.354127  1.126408       2.354127  1.126408       2.354127  9.984945 6.161579  9.984945 6.161579  0.000000       0.000000 
1 1 1 20 36 1  o 11.09931 4.983121  -0.5559148     2.304070  -0.5559148     2.304070  ?              ?         11.09931 4.983121  ?        ?         ?              ?        
1 1 1 20 36 2  o 14.53543 3.297876  2.525836       1.071299  0.2605557E-01  2.664839  3.007715       1.170007  12.50933 5.506022  16.56153 3.631482  -4.052196      6.595751 
1 1 1 20 36 3  o 19.55979 3.726281  3.939980       1.189499  5.449510       2.984603  3.654932       1.296954  20.88714 6.477396  18.23245 3.685650  2.654686       7.452562 
1 1 1 20 36 4  o 17.49370 3.835706  3.676595       1.289627  2.865387       3.282639  3.824649       1.402383  16.51937 6.596704  18.46803 3.915873  -1.948658      7.671412 
1 1 1 20 36 5  o 22.08804 3.481840  6.536911       1.420377  3.849526       2.747558  7.517047       1.659300  17.56938 6.226528  26.60669 3.118202  -9.037306      6.963679 
1 1 1 20 36 6  o 18.38501 6.006834  4.509787       2.538677  4.509787       2.538677  ?              ?         18.38501 6.006834  ?        ?         ?              ?        
1 1 1 20 36 7  o 12.57359 3.314293  1.064979       1.473989  -3.504896      2.531641  3.408556       1.812965  8.791538 4.301201  16.35564 5.043593  -7.564104      6.628586 
1 1 1 20 36 8  o 20.00518 3.488014  5.544134       1.614153  2.101690       2.562967  7.807203       2.078062  13.93010 5.726508  26.08026 3.983975  -12.15016      6.976027 
1 1 1 20 36 9  o 8.339528 4.144803  -4.723181      2.680775  -4.723181      2.680775  ?              ?         8.339528 4.144803  ?        ?         ?              ?        
1 1 1 20 37 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 20 37 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 20 37 2  o 20.39422 6.279169  5.336848       2.811528  5.336848       2.811528  ?              ?         20.39422 6.279169  ?        ?         ?              ?        
1 1 1 20 37 3  o 28.06195 3.230278  10.72598       1.389017  5.804948       2.682729  12.52839       1.623586  21.32316 6.024729  34.80075 2.332689  -13.47759      6.460557 
1 1 1 20 37 4  o 14.28017 3.080667  2.614891       1.196752  -1.816352      2.613591  3.790464       1.346169  10.28035 4.844027  18.27999 3.807549  -7.999638      6.161333 
1 1 1 20 37 5  o 9.846768 3.144923  -0.6482472     1.224070  0.8624044      2.201415  -1.324340      1.472729  12.03315 5.145576  7.660387 3.617349  4.372764       6.289846 
1 1 1 20 37 6  o 14.58002 3.766726  2.466389       1.394297  3.911966       2.347958  1.678936       1.732934  16.74307 5.773058  12.41696 4.839905  4.326104       7.533451 
1 1 1 20 37 7  o 14.64858 3.712754  2.721864       1.453102  1.459968       2.379012  3.472811       1.835225  12.86977 5.419410  16.42740 5.076233  -3.557631      7.425507 
1 1 1 20 37 8  o 10.56592 3.406641  -0.9310398E-01 1.575237  -0.3683290     2.504500  0.8703555E-01  2.026197  10.76053 4.966734  10.37130 4.663943  0.3892374      6.813282 
1 1 1 20 38 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 20 38 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 20 38 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 20 38 3  o 24.63386 5.164163  7.531422       2.462718  7.531422       2.462718  ?              ?         24.63386 5.164163  ?        ?         ?              ?        
1 1 1 20 38 4  o 11.10522 4.894532  0.3129753      2.112986  0.3129753      2.112986  ?              ?         11.10522 4.894532  ?        ?         ?              ?        
1 1 1 20 38 5  o 30.25906 3.192744  12.74547       1.569642  6.411929       2.570683  16.51044       1.982011  21.20789 5.866777  39.31023 2.520986  -18.10234      6.385487 
1 1 1 20 38 6  o 10.24115 3.163467  -0.7034612E-01 1.359629  -2.854913      2.338947  1.350803       1.670942  8.691371 4.227671  11.79093 4.707110  -3.099561      6.326934 
1 1 1 20 38 7  o 11.08207 3.468116  0.5199477      1.514950  0.1673725      2.331592  0.7775476      1.992965  10.98767 4.968661  11.17648 4.839807  -0.1888142     6.936232 
1 1 1 20 39 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 20 39 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 20 39 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 20 39 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 20 39 4  o 15.29235 5.592580  3.022017       2.231945  3.022017       2.231945  ?              ?         15.29235 5.592580  ?        ?         ?              ?        
1 1 1 20 39 5  o 11.61671 5.240631  0.3557832      2.578574  0.3557832      2.578574  ?              ?         11.61671 5.240631  ?        ?         ?              ?        
1 1 1 20 40 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 20 40 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 20 40 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 20 40 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 20 40 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 20 41 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 21 0  1  f 105.0291 1.920113  112.1818       3.746907  106.3472       6.560088  115.0069       4.564758  102.9110 3.194033  107.1472 2.132015  0.000000       0.000000 
1 1 1 21 0  2  o 182.8121 2.811223  333.4809       8.766136  338.8918       17.95931  331.7886       10.04391  183.6224 4.897998  182.0019 2.760707  0.000000       0.000000 
1 1 1 21 0  3  o 87.49308 1.779902  77.55679       2.600517  75.43365       5.423405  78.19068       2.963408  86.62518 3.139388  88.36098 1.678227  0.000000       0.000000 
1 1 1 21 0  4  o 276.7772 4.414787  772.6574       22.99635  769.4949       39.80795  774.2415       28.17277  275.9984 7.222580  277.5559 5.078950  0.000000       0.000000 
1 1 1 21 0  5  o 13.31638 3.321345  2.358239       0.8050102 2.162760       1.223752  2.507357       1.068824  12.43463 5.045971  14.19814 4.320127  0.000000       0.000000 
1 1 1 21 0  6  o 20.69831 1.882712  4.352750       0.7815304 4.415909       1.104378  4.289392       1.106126  20.90920 2.604242  20.48742 2.719621  0.000000       0.000000 
1 1 1 21 0  7  o 6.531052 2.890048  0.1139674      0.8044572 0.7493949      1.104536  -0.6038800     1.173986  7.698206 4.467180  5.363898 3.667944  0.000000       0.000000 
1 1 1 21 0  8  o 85.97469 1.501296  74.10046       2.577209  76.64277       3.685021  71.66639       3.605722  87.42165 2.110344  84.52774 2.135887  0.000000       0.000000 
1 1 1 21 0  9  f 43.54127 4.150024  19.55603       1.578597  19.48465       1.631072  20.61216       6.273878  44.00117 1.860628  43.08136 8.088811  0.000000       0.000000 
1 1 1 21 0  10 o 16.67138 3.415943  3.933041       1.038768  4.757937       1.250042  2.092353       1.867305  21.48183 2.970455  11.86092 6.152322  0.000000       0.000000 
1 1 1 21 0  11 o 52.96287 1.988459  28.21433       2.099822  28.21433       2.099822  28.21433       2.099822  52.96287 1.988459  52.96287 1.988459  0.000000       0.000000 
1 1 1 21 0  12 o 30.90033 5.313576  6.879855       1.327497  6.442667       1.355679  17.06848       6.544558  24.87031 2.785944  36.93034 10.25548  0.000000       0.000000 
1 1 1 21 0  13 o 9.158408 4.143967  0.5231607      1.120709  0.4590605      1.196529  0.9813929      3.199164  7.132481 4.397007  11.18434 7.025394  0.000000       0.000000 
1 1 1 21 0  14 o 20.88359 4.193327  7.080029       1.234433  7.684340       1.327806  3.230961       3.351058  27.29939 2.470039  14.46779 8.014668  0.000000       0.000000 
1 1 1 21 0  15 o 10.31148 4.140292  1.554715       1.238889  1.975670       1.309627  -2.029230      3.821292  11.40673 5.258696  9.216216 6.396420  0.000000       0.000000 
1 1 1 21 0  16 o 31.53469 3.338612  9.007341       1.546302  8.019073       1.685146  14.27406       3.890182  27.52783 3.130284  35.54154 5.898019  0.000000       0.000000 
1 1 1 21 0  17 o 11.45179 4.890818  1.634105       1.535669  1.374038       1.672918  3.026806       3.871338  9.526638 5.511319  13.37695 8.081199  0.000000       0.000000 
1 1 1 21 0  18 o 7.488306 3.645373  -0.6996170     1.671093  0.1355339E-01  2.004402  -2.325283      3.026243  7.604636 5.069443  7.371977 5.239821  0.000000       0.000000 
1 1 1 21 1  0  o 75.54041 1.250516  57.12165       1.888132  57.12165       1.888132  57.12165       1.888132  75.54041 1.250516  75.54041 1.250516  0.000000       0.000000 
1 1 1 21 1  1  o 79.14615 0.9520246 62.09145       1.446414  60.66780       1.797822  64.70400       2.435442  77.87656 1.154276  80.41574 1.514282  -2.539177      1.904049 
1 1 1 21 1  2  o 39.80315 1.696031  15.86372       1.349529  16.52958       1.921176  15.21512       1.896114  40.62838 2.364327  38.97792 2.432292  1.650459       3.392063 
1 1 1 21 1  3  o 61.25508 1.325771  37.62275       1.426217  37.42130       2.788713  37.69411       1.659688  61.12984 2.280975  61.38032 1.351971  -0.2504768     2.651541 
1 1 1 21 1  4  o 36.02233 1.964066  11.63908       1.153361  15.46087       2.677431  10.76830       1.278018  39.24902 3.410826  32.79564 1.948457  6.453377       3.928132 
1 1 1 21 1  5  o 69.35840 1.088165  48.22247       1.423882  47.91272       2.459442  48.37862       1.746309  69.18108 1.777540  69.53571 1.255692  -0.3546371     2.176330 
1 1 1 21 1  6  o 76.98890 0.9209268 59.28547       1.417671  58.05875       1.978287  60.58047       2.032594  76.17075 1.298587  77.80705 1.306176  -1.636307      1.841854 
1 1 1 21 1  7  o 56.21030 0.8634080 31.57276       0.9699005 32.78846       1.405643  30.46795       1.340003  57.24145 1.227819  55.17916 1.214229  2.062294       1.726816 
1 1 1 21 1  8  o 12.42786 2.309134  1.618961       0.5826092 1.441422       0.8661907 1.765637       0.7873136 11.85792 3.447271  12.99781 3.073227  -1.139891      4.618268 
1 1 1 21 1  9  o 35.68428 1.070893  12.73386       0.7624947 11.56110       1.058366  13.99947       1.099469  33.97692 1.557479  37.39165 1.470206  -3.414730      2.141786 
1 1 1 21 1  10 o 40.40901 1.420796  16.30089       1.050379  16.54421       1.930536  16.19857       1.251899  40.60159 2.377415  40.21644 1.556452  0.3851433      2.841592 
1 1 1 21 1  11 o 115.4076 1.435192  132.0865       3.195513  139.4569       5.331737  127.9549       3.991917  117.8434 2.262213  112.9718 1.766776  4.871582       2.870384 
1 1 1 21 1  12 o 17.03396 2.537510  3.040786       0.8358137 3.300797       1.227605  2.816104       1.141162  17.72515 3.588226  16.34277 3.588937  1.382380       5.075021 
1 1 1 21 1  13 o 16.71166 2.563370  2.961220       0.8323475 3.203069       1.192414  2.731393       1.162395  17.39998 3.549407  16.02333 3.699348  1.376656       5.126740 
1 1 1 21 1  14 o 16.37891 2.629971  2.879050       0.8430175 3.141675       1.181581  2.606761       1.203124  17.17802 3.559085  15.57980 3.872970  1.598215       5.259942 
1 1 1 21 1  15 o 11.12913 3.568585  -1.048142      1.185075  1.361727       3.139534  -1.448558      1.279747  15.17804 6.298577  7.080231 3.356652  8.097805       7.137169 
1 1 1 21 1  16 o 74.34088 1.508060  56.08444       2.236887  60.10669       3.304684  52.68322       3.038878  76.77711 2.152128  71.90466 2.113130  4.872459       3.016119 
1 1 1 21 1  17 o 34.97610 1.843766  12.76241       1.289076  12.20358       1.804608  13.34466       1.842027  34.17617 2.640155  35.77604 2.574387  -1.599873      3.687531 
1 1 1 21 1  18 o 10.08118 3.094279  0.2822483      1.179530  -0.3662137     1.706508  0.8754590      1.632189  9.274426 4.214928  10.88793 4.531295  -1.613508      6.188559 
1 1 1 21 2  0  o 14.24547 3.424720  2.350623       0.8454611 2.350623       0.8454611 2.350623       0.8454611 14.24547 3.424720  14.24547 3.424720  0.000000       0.000000 
1 1 1 21 2  1  f 126.1096 1.338285  158.9769       3.340134  157.8016       4.408174  160.5614       5.118297  125.5709 1.755253  126.6484 2.020672  -1.077477      2.676570 
1 1 1 21 2  2  o 168.2889 1.720625  281.8773       5.683685  292.5689       9.017968  274.8313       7.320731  170.8982 2.638404  165.6796 2.209304  5.218613       3.441250 
1 1 1 21 2  3  o 144.5860 1.497697  209.2413       4.294598  209.8400       6.512936  208.7806       5.712447  144.7575 2.249602  144.4145 1.977795  0.3430023      2.995394 
1 1 1 21 2  4  o 264.8021 3.059497  703.2640       16.20322  703.2640       16.20322  ?              ?         264.8021 3.059497  ?        ?         ?              ?        
1 1 1 21 2  5  o 79.87978 1.088436  63.83593       1.730908  64.12077       2.576832  63.60174       2.336521  80.03898 1.609736  79.72059 1.465444  0.3183899      2.176873 
1 1 1 21 2  6  o 11.17982 2.479146  1.250190       0.6058416 1.084401       1.018611  1.340943       0.7536337 10.96390 3.800329  11.39573 3.184675  -0.4318323     4.958292 
1 1 1 21 2  7  o 26.96814 1.090712  7.229112       0.5860723 6.676565       0.7884697 7.911306       0.8761020 25.82508 1.526558  28.11120 1.558279  -2.286119      2.181425 
1 1 1 21 2  8  o 76.02339 1.038405  57.84599       1.572259  57.97393       2.333831  57.73968       2.127487  76.09671 1.533464  75.95007 1.400583  0.1466370      2.076811 
1 1 1 21 2  9  o 30.20819 1.234789  9.121908       0.7439978 9.402511       1.099815  8.885159       1.010228  30.63400 1.795089  29.78237 1.696016  0.8516293      2.469578 
1 1 1 21 2  10 o 10.89454 2.645678  1.058895       0.6981270 1.365001       1.042459  0.8099707      0.9400631 11.83107 3.849205  9.957999 3.630713  1.873074       5.291357 
1 1 1 21 2  11 o 29.78564 1.501435  8.879577       0.8628237 9.003453       1.426225  8.808068       1.083612  29.93447 2.382245  29.63681 1.828152  0.2976646      3.002871 
1 1 1 21 2  12 o 15.28328 3.435455  2.057264       1.012841  1.783940       1.139980  3.081668       2.206960  13.17772 3.986585  17.38884 5.596118  -4.211118      6.870910 
1 1 1 21 2  13 o 10.65985 2.774059  0.8565542      0.8192128 0.1456928      1.207928  1.461983       1.114757  9.187626 3.864925  12.13207 3.980448  -2.944440      5.548118 
1 1 1 21 2  14 o 19.65317 2.204954  3.931701       0.8610378 4.089118       1.303990  3.810005       1.146532  19.98021 3.263204  19.32613 2.966276  0.6540794      4.409909 
1 1 1 21 2  15 o 44.50475 1.374704  20.08578       1.222382  20.81451       1.713889  19.33129       1.743919  45.34299 1.889917  43.66652 1.996861  1.676472       2.749407 
1 1 1 21 2  16 o 55.96819 2.738530  32.64688       2.058924  32.41591       2.209508  34.17018       5.674294  56.47850 1.956062  55.45788 5.115859  1.020615       5.477060 
1 1 1 21 2  17 o 15.04599 3.261864  2.639879       1.136807  1.552685       1.680911  3.556313       1.543269  12.62622 4.804061  17.46576 4.413620  -4.839537      6.523729 
1 1 1 21 2  18 o 26.35722 3.579113  0.000000       0.000000  ?              ?         7.795425       1.886709  ?        ?         26.35722 3.579113  ?              ?        
1 1 1 21 3  0  o 60.62336 1.448898  36.82445       1.754514  36.82445       1.754514  36.82445       1.754514  60.62336 1.448898  60.62336 1.448898  0.000000       0.000000 
1 1 1 21 3  1  o 113.4983 1.168570  128.9359       2.571462  129.0282       3.259279  128.7838       4.185075  113.5615 1.435027  113.4351 1.844701  0.1264877      2.337141 
1 1 1 21 3  2  o 84.23431 1.390054  70.20116       2.290665  74.87152       3.691758  67.27749       2.920940  86.47861 2.134492  81.99003 1.781278  4.488579       2.780109 
1 1 1 21 3  3  o 98.18385 1.082307  96.44638       2.124008  95.95271       2.949288  96.97835       3.061454  97.92391 1.505908  98.44379 1.554925  -0.5198746     2.164613 
1 1 1 21 3  4  o 60.65238 1.105439  36.68801       1.299551  36.30560       1.641967  37.32921       2.126157  60.23642 1.362935  61.06834 1.740801  -0.8319244     2.210878 
1 1 1 21 3  5  o 127.5371 1.366801  162.5162       3.431276  160.8802       4.462054  164.8836       5.367570  126.7680 1.759929  128.3062 2.091704  -1.538139      2.733601 
1 1 1 21 3  6  o 94.43418 1.033513  89.25440       1.951944  89.97297       2.763333  88.53883       2.757607  94.81377 1.457243  94.05460 1.465961  0.7591705      2.067026 
1 1 1 21 3  7  o 41.58741 1.047140  17.34345       0.8282358 17.21482       1.406623  17.41171       1.024701  41.46242 1.696263  41.71240 1.228293  -0.2499809     2.094281 
1 1 1 21 3  8  o 105.8186 1.446085  111.6703       2.955166  114.2436       4.884574  110.1846       3.711468  106.7485 2.287889  104.8888 1.769240  1.859749       2.892169 
1 1 1 21 3  9  o 84.60110 1.083631  71.75227       1.830975  73.51576       2.543088  69.85423       2.638317  85.68526 1.483971  83.51693 1.579510  2.168335       2.167261 
1 1 1 21 3  10 f 38.56325 1.236654  14.62712       0.9449124 12.77357       1.240304  17.19099       1.458725  35.70562 1.736847  41.42088 1.760857  -5.715256      2.473308 
1 1 1 21 3  11 o 53.39360 1.092377  28.56328       1.165779  27.19215       1.635953  29.97784       1.661668  52.09015 1.570310  54.69705 1.518974  -2.606907      2.184755 
1 1 1 21 3  12 o 43.22163 1.845229  17.85321       1.235739  20.42487       2.970759  17.31513       1.358882  44.89872 3.308290  41.54455 1.635451  3.354168       3.690458 
1 1 1 21 3  13 o 22.58566 1.958201  5.235969       0.8717180 4.680011       1.303587  5.685666       1.172411  21.45637 3.037763  23.71495 2.471881  -2.258577      3.916401 
1 1 1 21 3  14 o 16.42205 3.821219  2.249525       1.032290  3.696922       3.097196  2.068643       1.094895  18.91858 6.620102  13.92552 3.818520  4.993064       7.642437 
1 1 1 21 3  15 o 11.40382 2.976526  1.086993       0.9113364 1.589270       1.324624  0.6355685      1.255779  12.60707 4.337218  10.20057 4.077667  2.406503       5.953053 
1 1 1 21 3  16 o 54.68167 1.449679  30.42568       1.583390  30.58328       2.300461  30.28381       2.182681  54.79301 2.099228  54.57033 1.999879  0.2226830      2.899358 
1 1 1 21 3  17 o 26.33925 2.292498  7.416759       1.207267  7.180048       1.700015  7.657592       1.714746  25.89384 3.282664  26.78467 3.200985  -0.8908253     4.584996 
1 1 1 21 3  18 o 17.46276 3.281158  3.798036       1.170069  4.144112       1.656546  3.453476       1.652915  18.34571 4.534797  16.57981 4.743376  1.765900       6.562317 
1 1 1 21 4  0  o 28.72915 1.998658  8.376929       1.137165  8.376929       1.137165  8.376929       1.137165  28.72915 1.998658  28.72915 1.998658  0.000000       0.000000 
1 1 1 21 4  1  o 88.12191 1.281900  76.05717       2.064930  73.74625       2.445626  81.79557       3.853813  85.85398 1.424294  90.38984 2.131773  -4.535858      2.563800 
1 1 1 21 4  2  o 18.91681 1.863780  3.725211       0.6682046 4.470518       0.9177212 2.884258       0.9748303 21.13067 2.171538  16.70295 3.029707  4.427719       3.727560 
1 1 1 21 4  3  f 34.20390 1.157416  11.70514       0.7902610 10.75206       1.104379  12.70526       1.131304  32.77661 1.684706  35.63119 1.587519  -2.854584      2.314832 
1 1 1 21 4  4  o 161.0617 1.579118  258.0684       4.872821  253.8297       6.051103  265.8878       8.218661  159.2284 1.900133  162.8950 2.522687  -3.666550      3.158237 
1 1 1 21 4  5  o 23.98502 1.365292  5.502348       0.6304191 4.881622       0.7753866 6.712843       1.082804  22.08181 1.755714  25.88822 2.091305  -3.806414      2.730584 
1 1 1 21 4  6  o 35.19679 1.144753  12.27159       0.7686007 11.98159       0.9478991 12.82823       1.313267  34.60135 1.369743  35.79224 1.834569  -1.190887      2.289506 
1 1 1 21 4  7  o 74.10732 0.9477118 54.84952       1.402314  56.92391       2.055934  53.04485       1.917626  75.41365 1.363105  72.80099 1.317033  2.612656       1.895424 
1 1 1 21 4  8  o 30.01003 1.732343  9.037360       1.039127  8.834471       1.484393  9.232329       1.455139  29.67772 2.500854  30.34234 2.397869  -0.6646194     3.464686 
1 1 1 21 4  9  o 45.34335 2.501141  23.71144       1.790801  26.29325       2.061496  15.77149       3.615177  51.21599 2.012551  39.47070 4.579570  11.74529       5.002282 
1 1 1 21 4  10 o 21.74956 1.737731  4.785457       0.7398978 4.561716       1.157761  4.939924       0.9619764 21.30707 2.716848  22.19205 2.167390  -0.8849792     3.475463 
1 1 1 21 4  11 o 60.57658 1.038165  36.78244       1.255737  36.51542       1.825011  37.02252       1.730514  60.36408 1.511669  60.78907 1.423376  -0.4249878     2.076329 
1 1 1 21 4  12 o 28.30541 1.492190  7.922194       0.8317322 8.801511       1.320680  7.344200       1.070748  29.57619 2.232674  27.03462 1.980327  2.541576       2.984381 
1 1 1 21 4  13 o 40.27880 1.832086  16.40471       1.327654  16.38381       1.567070  16.45787       2.499155  40.33934 1.942360  40.21827 3.106990  0.1210785      3.664171 
1 1 1 21 4  14 o 27.62752 1.672342  7.616122       0.9169456 8.738086       1.405480  6.784687       1.209901  29.36869 2.392820  25.88635 2.336947  3.482338       3.344684 
1 1 1 21 4  15 o 18.71128 2.558883  3.716526       0.9309064 5.110043       1.371161  2.525002       1.267895  22.23802 3.082921  15.18454 4.084987  7.053479       5.117765 
1 1 1 21 4  16 f 20.86191 2.531287  4.674930       1.023940  4.047493       1.453797  5.292575       1.442411  19.20256 3.921062  22.52126 3.202332  -3.318699      5.062574 
1 1 1 21 4  17 o 12.76430 3.272580  1.717826       1.068722  1.687351       1.664680  1.739194       1.393914  12.85012 4.808221  12.67848 4.440735  0.1716309      6.545160 
1 1 1 21 4  18 o 16.55435 3.367073  3.469822       1.181643  3.795161       1.590131  3.068613       1.765836  17.57117 4.504033  15.53752 5.006238  2.033654       6.734147 
1 1 1 21 5  0  o 145.4935 2.821963  212.1332       8.204656  212.1332       8.204656  212.1332       8.204656  145.4935 2.821963  145.4935 2.821963  0.000000       0.000000 
1 1 1 21 5  1  o 90.00960 1.126066  81.10023       2.023614  81.60932       2.785717  80.53143       2.944526  90.31059 1.542298  89.70860 1.641162  0.6019821      2.252131 
1 1 1 21 5  2  f 98.98148 1.089924  97.93515       2.076926  97.66327       2.603652  98.41086       3.443988  98.80139 1.317619  99.16157 1.736554  -0.3601761     2.179849 
1 1 1 21 5  3  o 44.46683 1.048935  19.91555       0.9026793 20.31597       1.146835  19.26354       1.463442  45.06208 1.272506  43.87158 1.667871  1.190495       2.097871 
1 1 1 21 5  4  o 42.71052 0.9790712 17.94759       0.7715373 17.48223       0.9211909 19.04112       1.412113  41.80350 1.101811  43.61753 1.618745  -1.814030      1.958142 
1 1 1 21 5  5  o 117.2097 1.246243  138.0204       2.811399  139.3235       3.534205  135.7748       4.639455  117.9849 1.497736  116.4344 1.992305  1.550529       2.492487 
1 1 1 21 5  6  o 93.24374 1.138242  85.99396       2.062322  82.83543       2.601053  91.34113       3.384303  90.97606 1.429526  95.51143 1.771674  -4.535370      2.276483 
1 1 1 21 5  7  o 63.23277 1.041013  39.00016       1.259487  43.49368       2.166461  36.70614       1.547949  65.90488 1.643627  60.56067 1.278015  5.344212       2.082026 
1 1 1 21 5  8  o 100.1686 1.263729  100.7082       2.483188  101.6119       3.220290  99.38262       3.900057  100.7397 1.598321  99.59741 1.957911  1.142326       2.527458 
1 1 1 21 5  9  o 36.47682 1.177129  13.03701       0.8431795 11.90944       1.076751  14.82463       1.355759  34.48561 1.561160  38.46803 1.762190  -3.982414      2.354259 
1 1 1 21 5  10 o 11.76215 2.646062  1.307247       0.6909423 1.714982       1.107397  1.047337       0.8841488 12.98461 3.929407  10.53969 3.544904  2.444921       5.292125 
1 1 1 21 5  11 o 32.53498 1.265867  10.42468       0.8133649 11.84446       1.279510  9.461906       1.053651  34.35549 1.862162  30.71447 1.715236  3.641018       2.531735 
1 1 1 21 5  12 o 26.64237 1.649989  7.068558       0.8652809 7.585852       1.368975  6.724403       1.116613  27.43158 2.495254  25.85317 2.159528  1.578411       3.299978 
1 1 1 21 5  13 o 50.81783 1.742894  25.36815       1.406943  27.36440       3.227296  24.89973       1.563321  51.84925 3.112191  49.78642 1.570028  2.062832       3.485789 
1 1 1 21 5  14 o 15.00838 2.832773  2.441458       0.8777916 1.903347       1.290855  2.904316       1.197198  13.54537 4.271807  16.47140 3.721570  -2.926032      5.665546 
1 1 1 21 5  15 o 14.97902 2.890946  2.457162       0.8867276 2.431136       1.334797  2.477720       1.186335  14.90163 4.262331  15.05642 3.906764  -0.1547966     5.781892 
1 1 1 21 5  16 o 19.62058 2.812762  4.217348       1.065367  4.574339       1.559026  3.904597       1.459233  20.42748 3.957233  18.81368 3.998353  1.613792       5.625524 
1 1 1 21 5  17 o 20.64823 3.933346  4.489895       1.417889  7.412032       3.138571  3.740593       1.589315  23.48653 6.476074  17.80993 4.466017  5.676600       7.866692 
1 1 1 21 5  18 f 10.15148 3.204229  0.1976106E-01  1.286378  -0.1042539     1.618755  0.2322881      2.119099  9.403741 4.200419  10.89921 4.839918  -1.495469      6.408458 
1 1 1 21 6  0  o 111.4422 2.197795  124.4166       4.894291  124.4166       4.894291  124.4166       4.894291  111.4422 2.197795  111.4422 2.197795  0.000000       0.000000 
1 1 1 21 6  1  o 209.5268 2.488755  441.3471       10.25271  445.3617       13.36285  435.6015       15.98633  210.7528 3.170267  208.3008 3.837320  2.451996       4.977511 
1 1 1 21 6  2  o 171.5214 1.737900  295.3123       5.917428  299.8896       7.934718  289.5766       8.882224  173.0414 2.292722  170.0014 2.612397  3.040024       3.475801 
1 1 1 21 6  3  o 82.72849 1.440874  68.85313       2.291380  69.72621       2.878217  67.34212       3.786459  83.46329 1.724241  81.99368 2.308995  1.469620       2.881747 
1 1 1 21 6  4  o 155.5993 1.535894  242.2716       4.599816  241.6699       5.765286  243.3255       7.629992  155.3672 1.855375  155.8315 2.448155  -0.4642944     3.071788 
1 1 1 21 6  5  o 135.9134 1.742568  183.8280       4.625487  179.1817       5.899100  191.2443       7.452841  133.7318 2.205571  138.0949 2.698449  -4.363129      3.485136 
1 1 1 21 6  6  o 77.33511 1.160041  60.29083       1.777259  63.52364       2.395441  56.33218       2.650752  79.66422 1.503461  75.00600 1.767027  4.658218       2.320081 
1 1 1 21 6  7  o 76.12697 1.005809  57.93488       1.526609  58.97138       2.258480  57.06289       2.071517  76.75031 1.471317  75.50362 1.371800  1.246696       2.011618 
1 1 1 21 6  8  o 77.66908 1.153107  60.13998       1.768100  58.80706       2.309767  62.02647       2.747845  76.64183 1.506858  78.69633 1.745853  -2.054504      2.306214 
1 1 1 21 6  9  o 56.51581 0.9895349 31.90842       1.117075  33.33607       1.630720  30.64619       1.533338  57.70369 1.413012  55.32792 1.385682  2.375774       1.979070 
1 1 1 21 6  10 o 45.62728 1.179305  21.04957       1.044065  20.04993       1.674141  21.68582       1.335617  44.72092 1.871765  46.53364 1.435109  -1.812721      2.358610 
1 1 1 21 6  11 o 55.22375 1.060791  30.44065       1.155501  31.35995       1.800845  29.79729       1.506516  55.91883 1.610232  54.52866 1.381398  1.390171       2.121581 
1 1 1 21 6  12 o 61.36764 1.091706  37.49963       1.320860  39.43984       2.070586  36.16833       1.715166  62.68113 1.651682  60.05414 1.428016  2.626987       2.183411 
1 1 1 21 6  13 o 35.60352 1.369653  12.70986       0.9578988 13.06266       1.512592  12.47364       1.237723  35.99196 2.101292  35.21509 1.757375  0.7768707      2.739306 
1 1 1 21 6  14 o 24.59003 1.838283  6.066176       0.8981549 6.839700       1.368381  5.480701       1.190484  25.94492 2.637088  23.23515 2.561818  2.709772       3.676567 
1 1 1 21 6  15 o 28.00669 1.783556  8.111954       0.9857542 7.352828       1.474166  8.725920       1.325749  26.74708 2.755752  29.26630 2.264976  -2.519220      3.567112 
1 1 1 21 6  16 o 22.91731 2.401498  5.511127       1.081507  5.534872       1.692533  5.494742       1.405984  22.85596 3.702607  22.97866 3.059325  -0.1226940     4.802996 
1 1 1 21 6  17 o 12.08706 3.167181  1.391263       1.092882  0.2507632      1.648083  2.286396       1.460076  10.16458 4.401385  14.00955 4.555429  -3.844975      6.334361 
1 1 1 21 6  18 o 7.847935 2.640508  -1.546371      1.136378  -2.138769      1.562376  -0.8809626     1.655857  7.141814 3.468061  8.554055 3.982672  -1.412241      5.281016 
1 1 1 21 7  0  o 80.55611 1.820048  66.85099       2.703214  69.89182       3.294200  60.58179       4.729984  83.50858 1.974825  77.60363 3.057837  0.000000       0.000000 
1 1 1 21 7  1  o 53.12646 1.558627  28.84118       1.610742  31.27020       2.104805  25.40814       2.502277  55.89122 1.882949  50.36172 2.484305  5.529499       3.117253 
1 1 1 21 7  2  o 107.3376 1.328260  116.1487       2.736231  118.3021       3.435202  112.4110       4.525664  108.7252 1.579763  105.9500 2.135755  2.775223       2.656521 
1 1 1 21 7  3  o 78.35344 1.038689  61.55535       1.606384  62.19902       2.113877  60.67560       2.471310  78.84369 1.340549  77.86318 1.586957  0.9805069      2.077379 
1 1 1 21 7  4  o 29.38738 1.152067  8.169475       0.6247652 7.494357       0.7380251 9.876764       1.173641  27.36696 1.348387  31.40780 1.868391  -4.040838      2.304134 
1 1 1 21 7  5  o 26.46845 1.377493  6.567405       0.6428558 6.116562       0.7384487 7.978440       1.306401  24.72075 1.493581  28.21615 2.314988  -3.495407      2.754987 
1 1 1 21 7  6  o 133.7513 1.520286  179.2716       4.063755  179.7587       5.642960  178.7468       5.857050  133.9454 2.106440  133.5572 2.192712  0.3882294      3.040572 
1 1 1 21 7  7  o 49.26455 1.038907  24.00845       1.000987  22.99242       1.275555  25.63713       1.614971  47.92880 1.330677  50.60030 1.595812  -2.671505      2.077815 
1 1 1 21 7  8  o 9.670269 2.441748  0.7990968      0.5937355 0.7922363      0.9088042 0.8042055      0.7842376 9.825367 3.571064  9.515172 3.331072  0.3101950      4.883496 
1 1 1 21 7  9  o 11.91315 2.465738  1.280392       0.6431813 2.222553       1.037706  0.6926595      0.8195990 14.56334 3.582612  9.262969 3.388858  5.300368       4.931477 
1 1 1 21 7  10 o 44.91666 1.111659  20.34759       0.9788412 19.50693       1.528149  20.93248       1.274658  44.11559 1.731983  45.71774 1.394052  -1.602154      2.223319 
1 1 1 21 7  11 o 50.47560 1.076053  25.39827       1.071359  26.43690       1.673229  24.67657       1.394764  51.33472 1.629725  49.61648 1.405545  1.718239       2.152106 
1 1 1 21 7  12 o 9.671185 3.186485  -0.8564312     0.8754867 -0.7755077E-01 2.715947  -0.9467496     0.9248552 13.10845 5.662780  6.233919 2.923641  6.874531       6.372970 
1 1 1 21 7  13 o 52.83698 1.222553  28.04066       1.291037  29.38303       1.864045  26.80306       1.789821  54.05151 1.724322  51.62244 1.733569  2.429077       2.445107 
1 1 1 21 7  14 o 18.81205 2.439296  3.570385       0.8542615 4.133792       1.486323  3.292464       1.043908  19.65940 3.919065  17.96470 2.905442  1.694700       4.878592 
1 1 1 21 7  15 o 17.54019 2.714456  3.411859       0.9226153 2.923764       1.386089  3.800145       1.236275  16.25598 4.225159  18.82439 3.408976  -2.568413      5.428912 
1 1 1 21 7  16 o 21.53947 2.626198  4.876535       1.079946  6.897789       1.656068  3.381016       1.424504  25.67125 3.225530  17.40770 4.145313  8.263544       5.252396 
1 1 1 21 7  17 o 17.37906 3.211347  3.585788       1.117464  4.006408       1.730126  3.284724       1.463734  18.14464 4.722548  16.61348 4.352991  1.531158       6.422693 
1 1 1 21 7  18 o 25.93984 6.039078  0.000000       0.000000  ?              ?         9.435699       3.077333  ?        ?         25.93984 6.039078  ?              ?        
1 1 1 21 8  0  o 242.9121 4.491623  594.8457       21.78659  596.3947       31.02572  593.3390       30.60048  243.2136 6.388045  242.6107 6.315980  0.000000       0.000000 
1 1 1 21 8  1  o 123.5658 1.334195  152.2681       3.247829  149.5648       4.224412  156.1758       5.079014  122.2406 1.727909  124.8910 2.033379  -2.650345      2.668389 
1 1 1 21 8  2  o 65.55783 1.385623  45.53345       1.543945  48.09433       1.794805  38.24501       3.027900  69.33172 1.294361  61.78394 2.450394  7.547775       2.771245 
1 1 1 21 8  3  o 59.56465 1.742505  35.51520       2.075834  35.51520       2.075834  ?              ?         59.56465 1.742505  ?        ?         ?              ?        
1 1 1 21 8  4  o 71.99966 1.057204  52.67050       1.376254  53.77091       1.637996  50.02870       2.537964  73.31137 1.117150  70.68796 1.795188  2.623413       2.114409 
1 1 1 21 8  5  o 106.7836 1.408214  114.1183       3.007485  114.1183       3.007485  ?              ?         106.7836 1.408214  ?        ?         ?              ?        
1 1 1 21 8  6  o 82.93343 1.521174  65.34196       2.194699  61.96661       2.511016  76.26443       4.517001  78.67255 1.595866  87.19432 2.590192  -8.521774      3.042348 
1 1 1 21 8  7  o 21.66240 1.371883  4.704307       0.5916686 4.670298       0.8779492 4.732604       0.8008474 21.58863 2.033360  21.73617 1.842200  -0.1475334     2.743766 
1 1 1 21 8  8  o 47.10222 0.9453610 22.20001       0.8902014 22.51434       1.280905  21.90636       1.238058  47.42408 1.350479  46.78036 1.323267  0.6437111      1.890722 
1 1 1 21 8  9  o 39.29324 1.062140  15.53241       0.8277081 14.85719       1.238406  16.07756       1.112760  38.51385 1.607741  40.07263 1.388429  -1.558777      2.124281 
1 1 1 21 8  10 o 31.59617 1.872058  10.61041       1.109605  12.26235       1.421463  8.033671       1.775310  34.95993 2.032988  28.23240 3.144099  6.727528       3.744116 
1 1 1 21 8  11 o 55.60811 1.238525  31.50480       1.326635  29.22153       2.148778  32.91120       1.686420  53.92466 1.992389  57.29156 1.471788  -3.366894      2.477050 
1 1 1 21 8  12 o 40.92523 1.224651  16.79488       0.9759771 17.02322       1.575562  16.65270       1.243222  41.12633 1.915515  40.72413 1.526395  0.4022026      2.449302 
1 1 1 21 8  13 o 44.07587 1.214404  19.51356       1.048472  19.65613       1.662186  19.41935       1.351189  44.18451 1.880961  43.96724 1.536586  0.2172623      2.428808 
1 1 1 21 8  14 o 29.71408 1.588388  9.051699       0.9166343 8.453122       1.456197  9.444527       1.179674  28.84087 2.524537  30.58729 1.928372  -1.746416      3.176776 
1 1 1 21 8  15 o 18.14722 2.764965  3.556725       0.9658349 4.025864       1.488877  3.215871       1.269092  19.14950 4.016006  17.14495 3.801556  2.004553       5.529931 
1 1 1 21 8  16 o 20.65099 3.913265  5.406192       1.385128  3.364305       3.848004  5.710145       1.484647  17.95852 7.151373  23.34346 3.180006  -5.384947      7.826530 
1 1 1 21 8  17 o 32.67679 2.651222  0.000000       0.000000  ?              ?         11.28796       1.732669  ?        ?         32.67679 2.651222  ?              ?        
1 1 1 21 8  18 o 18.12595 3.418611  4.352474       1.257714  3.783810       2.080924  4.679769       1.578694  16.58764 5.438386  19.66426 4.143859  -3.076614      6.837223 
1 1 1 21 9  0  o 101.1098 1.940182  101.1328       3.687208  98.41467       4.481604  106.8275       6.486840  99.08673 2.264083  103.1329 3.151373  0.000000       0.000000 
1 1 1 21 9  1  o 105.5470 1.353787  112.2284       2.504039  112.9892       2.914234  110.0819       4.894854  106.2647 1.371215  104.8293 2.334678  1.435394       2.707573 
1 1 1 21 9  2  o 39.60031 1.737693  16.33655       0.8504011 16.51406       0.9024665 14.92995       2.540422  40.62934 1.110609  38.57128 3.293153  2.058064       3.475386 
1 1 1 21 9  3  o 125.1596 2.005194  157.4011       3.958610  157.5934       4.407598  156.5990       9.002504  125.4675 1.756470  124.8518 3.605278  0.6157379      4.010388 
1 1 1 21 9  4  o 21.19262 3.026805  6.795980       0.6873986 7.196754       0.7141882 1.752489       2.533543  26.81744 1.331574  15.56780 5.905345  11.24964       6.053609 
1 1 1 21 9  5  o 100.4476 1.450646  101.3216       2.904657  110.4157       4.097941  92.13939       4.117740  104.9967 1.951461  95.89847 2.146927  9.098267       2.901292 
1 1 1 21 9  6  o 56.47761 1.045069  31.15519       1.124835  29.50878       1.377412  34.45123       1.948906  54.30027 1.268329  58.65495 1.661331  -4.354671      2.090139 
1 1 1 21 9  7  o 84.41196 1.168456  71.31267       1.895532  71.21883       2.371720  71.47858       3.153780  84.35062 1.405870  84.47330 1.866732  -0.1226730     2.336912 
1 1 1 21 9  8  o 21.46064 1.511684  4.749721       0.6208020 4.118353       0.9995683 5.146184       0.7920868 20.25680 2.467241  22.66447 1.747420  -2.407667      3.023368 
1 1 1 21 9  9  o 34.41180 1.178537  12.03697       0.7711785 11.28354       1.290113  12.45586       0.9619594 33.55159 1.922581  35.27202 1.363630  -1.720425      2.357075 
1 1 1 21 9  10 o 53.66570 1.054790  28.67142       1.114553  29.84715       1.751702  27.87167       1.444718  54.57692 1.604801  52.75448 1.369285  1.822445       2.109580 
1 1 1 21 9  11 o 36.34221 1.951502  11.85098       0.9598560 15.45473       2.805631  11.37326       1.021496  39.00718 3.596300  33.67724 1.516597  5.329945       3.903004 
1 1 1 21 9  12 o 38.55127 1.355297  14.97825       1.035658  14.87854       1.570028  15.05505       1.377975  38.41920 2.043286  38.68334 1.781097  -0.2641411     2.710595 
1 1 1 21 9  13 o 29.72429 1.437524  8.820951       0.8326975 9.284682       1.352820  8.538084       1.056567  30.32269 2.230706  29.12588 1.813795  1.196810       2.875048 
1 1 1 21 9  14 o 40.30954 1.409625  16.42460       1.124641  16.47673       1.719288  16.38562       1.486872  40.33338 2.131346  40.28570 1.845409  0.4767609E-01  2.819250 
1 1 1 21 9  15 o 25.23292 4.785881  7.432217       2.381047  9.505351       4.046100  6.333927       2.944974  27.49558 7.252535  22.97025 6.246546  4.525326       9.571761 
1 1 1 21 9  16 o 58.78883 1.988659  0.000000       0.000000  ?              ?         35.25923       2.338218  ?        ?         58.78883 1.988659  ?              ?        
1 1 1 21 9  17 o 13.21640 3.292700  1.991059       1.085226  2.037802       1.530569  1.943802       1.538947  13.32264 4.654568  13.11016 4.658594  0.2124796      6.585400 
1 1 1 21 9  18 o 22.51829 3.273580  8.092417       1.761903  11.90000       2.168166  0.6894360      3.023228  32.59762 3.325651  12.43896 5.639623  20.15866       6.547160 
1 1 1 21 10 0  o 191.4769 2.922100  366.2590       9.614435  364.4403       11.05487  371.9058       19.47906  190.7067 2.899895  192.2470 5.073980  0.000000       0.000000 
1 1 1 21 10 1  o 45.31459 0.9942688 19.86531       0.8059873 19.07675       0.9389427 22.07333       1.571178  43.66861 1.075077  46.96058 1.672869  -3.291962      1.988538 
1 1 1 21 10 2  o 66.78784 1.432290  44.69932       1.886747  44.84885       2.473586  44.49130       2.917573  66.92948 1.847904  66.64619 2.188852  0.2832870      2.864581 
1 1 1 21 10 3  o 42.00572 1.074488  17.65414       0.7383593 17.64957       0.8319518 17.67113       1.602332  42.00353 0.9903356 42.00792 1.907178  -0.4383087E-02 2.148975 
1 1 1 21 10 4  o 88.77646 1.066273  78.38576       1.783554  77.41867       2.176287  80.36394       3.112541  87.96098 1.237075  89.59193 1.737066  -1.630951      2.132546 
1 1 1 21 10 5  o 179.6047 1.842271  324.3159       6.560556  329.8697       8.765021  317.2404       9.893127  181.3943 2.416013  177.8151 2.781858  3.579193       3.684543 
1 1 1 21 10 6  f 39.93327 1.972508  18.02485       1.383004  10.89516       2.294721  22.09188       1.733140  32.90548 3.486838  46.96106 1.845295  -14.05558      3.945016 
1 1 1 21 10 7  o 78.15942 1.208953  60.59655       1.759295  59.61418       2.121235  62.76139       3.148934  77.17419 1.374317  79.14466 1.989353  -1.970474      2.417907 
1 1 1 21 10 8  o 51.57404 0.9356799 26.47964       0.9540373 27.56405       1.477604  25.70437       1.249360  52.47109 1.408017  50.67699 1.232670  1.794106       1.871360 
1 1 1 21 10 9  o 34.93661 1.122970  12.16352       0.7527965 12.44377       1.263270  12.00920       0.9374214 35.23933 1.792414  34.63390 1.353329  0.6054230      2.245941 
1 1 1 21 10 10 o 51.86061 1.475455  26.77475       1.217893  27.35335       2.754550  26.63416       1.357820  52.14994 2.640990  51.57127 1.316450  0.5786705      2.950910 
1 1 1 21 10 11 o 15.11428 2.635917  2.321870       0.7624530 2.743675       1.307007  2.104279       0.9387328 16.09670 4.058206  14.13187 3.364996  1.964830       5.271833 
1 1 1 21 10 12 f 31.40196 1.396901  9.851601       0.8469653 10.24358       1.405323  9.628011       1.061386  31.86030 2.205446  30.94363 1.715032  0.9166698      2.793802 
1 1 1 21 10 13 o 27.51955 1.549013  7.529100       0.8238462 8.112155       1.374056  7.201861       1.029395  28.30691 2.427068  26.73220 1.925385  1.574711       3.098027 
1 1 1 21 10 14 o 17.48071 2.429751  3.389277       0.7984139 2.631805       1.290611  3.858891       1.016207  15.52859 4.096130  19.43284 2.614665  -3.904245      4.859501 
1 1 1 21 10 15 o 28.50141 3.799526  9.788221       1.331224  8.412270       3.894926  9.970214       1.416529  25.76344 7.252952  31.23938 2.267217  -5.475943      7.599052 
1 1 1 21 10 16 o 60.72925 1.730953  38.13979       2.099806  36.16451       2.977590  40.09395       2.961622  59.10624 2.518846  62.35227 2.374912  -3.246033      3.461905 
1 1 1 21 10 17 o 43.81808 1.850579  20.01396       1.600481  22.14515       2.516411  18.56621       2.074037  45.61527 2.758299  42.02088 2.467864  3.594387       3.701157 
1 1 1 21 10 18 o 10.65838 3.490947  -0.2976513     1.690248  0.3694973      1.962393  -2.215067      3.326848  10.58811 4.685209  10.72865 5.176452  -0.1405392     6.981894 
1 1 1 21 11 0  o 70.58008 1.636714  45.58887       1.798843  43.19953       1.973299  57.33762       4.375721  65.66167 1.504382  75.49849 2.907262  0.000000       0.000000 
1 1 1 21 11 1  o 41.53206 1.093637  17.14381       0.8045490 17.00718       0.9384635 17.52270       1.562809  41.23018 1.138078  41.83393 1.867872  -0.6037483     2.187274 
1 1 1 21 11 2  o 112.9016 1.369637  127.4593       2.906727  127.0955       3.546874  128.2034       5.072347  112.6838 1.573817  113.1193 2.242034  -0.4355011     2.739273 
1 1 1 21 11 3  o 38.01379 1.193867  14.44700       0.8703307 14.39736       1.085411  14.53638       1.456541  37.92850 1.430864  38.09908 1.911517  -0.1705780     2.387733 
1 1 1 21 11 4  o 101.8064 1.305914  103.7045       2.470608  103.5584       2.984601  104.0226       4.403575  101.7188 1.467084  101.8941 2.160859  -0.1752625     2.611829 
1 1 1 21 11 5  o 93.36139 1.122447  87.72971       1.993785  88.79305       2.472994  85.75502       3.370090  94.19155 1.312747  92.53123 1.821056  1.660324       2.244894 
1 1 1 21 11 6  o 52.21616 1.051953  27.12889       0.9964067 26.90303       1.179703  27.69107       1.861198  51.85130 1.137582  52.58101 1.769839  -0.7297096     2.103906 
1 1 1 21 11 7  o 95.90225 1.333564  93.42717       2.483101  98.00201       3.197498  86.47645       3.941285  98.92561 1.616112  92.87890 2.121733  6.046715       2.667128 
1 1 1 21 11 8  o 12.14983 2.094877  1.703242       0.6346871 -0.5332236     1.127263  2.741285       0.7679829 7.769198 3.486835  16.53047 2.322932  -8.761269      4.189753 
1 1 1 21 11 9  o 14.91953 2.294582  2.613632       0.6172768 1.499961       1.176285  3.036867       0.7251457 12.43894 4.088821  17.40012 2.083738  -4.961184      4.589163 
1 1 1 21 11 10 o 56.89526 1.058577  31.77893       1.158644  34.82341       1.961436  30.14722       1.435951  58.93056 1.664193  54.85995 1.308742  4.070602       2.117155 
1 1 1 21 11 11 o 9.704304 2.621068  0.6908299      0.6832546 0.2978338      1.249632  0.8584173      0.8160347 9.669766 3.990820  9.738841 3.399022  -0.6907463E-01 5.242136 
1 1 1 21 11 12 o 52.24667 1.485927  27.53273       1.481577  27.57906       1.839799  27.44724       2.498960  52.37109 1.756503  52.12224 2.397211  0.2488518      2.971855 
1 1 1 21 11 13 o 39.28380 1.281937  15.62190       0.9712720 15.25677       1.590995  15.83882       1.226306  38.87645 2.046219  39.69115 1.544810  -0.8147049     2.563874 
1 1 1 21 11 14 o 55.82099 1.233240  31.65849       1.349557  30.56656       2.109713  32.41478       1.755785  54.94070 1.919991  56.70129 1.548276  -1.760593      2.466480 
1 1 1 21 11 15 o 29.99984 1.897603  9.280098       1.124739  9.256196       1.727137  9.297696       1.482078  29.89517 2.888656  30.10450 2.461555  -0.2093315     3.795206 
1 1 1 21 11 16 o 29.96854 3.618580  12.40637       1.587117  7.222935       3.371528  13.88201       1.798898  23.32843 6.807348  36.60866 2.456930  -13.28023      7.237160 
1 1 1 21 11 17 o 11.16033 3.277793  0.9453089      1.189863  1.384797       1.859772  0.6407457      1.548193  12.02802 4.900126  10.29264 4.354823  1.735376       6.555587 
1 1 1 21 12 0  o 83.51190 1.661411  70.20071       2.362978  70.40387       2.712028  69.56026       4.814955  83.83916 1.618745  83.18465 2.901864  0.000000       0.000000 
1 1 1 21 12 1  o 122.3645 1.518043  149.0720       3.462579  147.4708       4.184731  152.5483       6.165930  121.3677 1.723989  123.3613 2.499135  -1.993591      3.036085 
1 1 1 21 12 2  o 116.5324 1.332011  134.5061       2.657155  133.1470       3.043581  138.8620       5.448825  115.3497 1.319285  117.7151 2.314412  -2.365456      2.664022 
1 1 1 21 12 3  o 71.24448 1.085820  50.82476       1.430537  50.85513       1.721953  50.75710       2.570023  71.29178 1.207680  71.19718 1.804863  0.9459686E-01  2.171640 
1 1 1 21 12 4  o 52.55756 1.001296  27.88478       0.8774027 28.08060       0.9977455 27.21676       1.842854  52.98089 0.9416088 52.13422 1.767413  0.8466759      2.002593 
1 1 1 21 12 5  o 134.5444 1.536647  181.5220       4.130085  182.8486       5.715659  180.0726       5.974586  135.0673 2.115855  134.0214 2.228967  1.045959       3.073294 
1 1 1 21 12 6  o 89.94197 1.182260  80.96946       2.063586  80.85607       2.618098  81.15548       3.353142  89.87360 1.456545  90.01035 1.862642  -0.1367416     2.364521 
1 1 1 21 12 7  f 63.32259 1.100062  40.41514       1.290628  40.85478       1.560145  39.46202       2.297163  63.88925 1.220976  62.75594 1.830236  1.133312       2.200124 
1 1 1 21 12 8  o 56.56089 1.207430  32.18007       1.331931  32.65413       1.710985  31.45095       2.121934  57.10361 1.498141  56.01817 1.893969  1.085445       2.414860 
1 1 1 21 12 9  o 58.02540 1.051078  33.68816       1.203893  33.97576       1.862364  33.48170       1.577901  58.22993 1.599147  57.82086 1.364474  0.4090767      2.102156 
1 1 1 21 12 10 o 65.55770 1.192966  42.94607       1.560843  46.06879       2.298976  40.27584       2.125900  67.75812 1.696458  63.35728 1.677708  4.400833       2.385932 
1 1 1 21 12 11 o 34.97635 1.223306  11.92507       0.7918515 13.23105       1.454944  11.37542       0.9438895 36.27181 2.005613  33.68089 1.401224  2.590919       2.446612 
1 1 1 21 12 12 o 22.19484 1.740327  4.770905       0.6842511 5.441010       1.360823  4.544153       0.7915998 23.14100 2.940286  21.24869 1.862703  1.892307       3.480653 
1 1 1 21 12 13 f 45.29406 1.266287  20.74713       1.087748  20.40618       1.852745  20.92647       1.343705  44.95556 2.060640  45.63255 1.472309  -0.6769905     2.532574 
1 1 1 21 12 14 o 36.88739 2.677894  14.10816       1.208273  14.48619       3.700663  14.06306       1.278330  36.46384 5.074428  37.31093 1.713078  -0.8470840     5.355787 
1 1 1 21 12 15 o 11.61603 3.095295  1.046399       0.9893955 1.769664       1.527469  0.5235984      1.298648  13.21125 4.646551  10.02082 4.090594  3.190430       6.190589 
1 1 1 21 12 16 o 12.67278 3.336476  1.274699       1.178010  2.748971       1.841902  0.2542694      1.532391  15.35322 5.116520  9.992349 4.283633  5.360870       6.672952 
1 1 1 21 12 17 o 18.14528 4.053071  5.085756       1.707331  5.599161       1.918652  3.132649       3.742217  21.04304 4.681345  15.24752 6.617745  5.795515       8.106142 
1 1 1 21 13 0  o 169.7205 2.623186  286.8862       7.629187  284.6759       8.754892  293.8615       15.55270  168.5504 2.598496  170.8906 4.557658  0.000000       0.000000 
1 1 1 21 13 1  o 56.69063 1.027000  32.40653       1.153051  34.27705       1.554796  30.12048       1.718835  58.52600 1.328295  54.85526 1.566701  3.670742       2.054001 
1 1 1 21 13 2  o 125.5694 1.494418  158.6301       3.553095  160.0649       4.380689  155.8714       6.074360  126.4400 1.732320  124.6989 2.435612  1.741112       2.988835 
1 1 1 21 13 3  o 44.41463 1.021686  19.16592       0.7465319 18.74635       0.8386021 20.76814       1.638746  43.28844 0.9686213 45.54083 1.799206  -2.252392      2.043372 
1 1 1 21 13 4  o 81.67926 1.108323  68.48487       1.624043  70.77444       1.929839  62.92820       3.006429  84.10060 1.147340  79.25793 1.896611  4.842674       2.216647 
1 1 1 21 13 5  o 123.4598 1.324537  152.0581       3.092260  150.7613       3.790592  154.6379       5.346480  122.7111 1.544519  124.2085 2.152221  -1.497391      2.649074 
1 1 1 21 13 6  o 49.31903 1.174877  23.47741       1.074342  22.13150       1.279631  26.69203       1.977621  47.02196 1.360674  51.61610 1.915702  -4.594139      2.349755 
1 1 1 21 13 7  o 114.0998 1.342074  131.1814       3.041143  137.9850       4.132949  123.1479       4.490975  117.3606 1.760791  110.8390 2.025900  6.521591       2.684149 
1 1 1 21 13 8  o 19.43635 3.158683  3.816200       1.193776  5.087176       1.890225  2.972905       1.539695  22.03331 4.445286  16.83938 4.488713  5.193928       6.317366 
1 1 1 21 13 9  o 17.09616 2.374002  2.994275       0.6991583 3.032193       1.388570  2.981398       0.8092207 16.96319 4.126564  17.22913 2.348408  -0.2659397     4.748005 
1 1 1 21 13 10 o 50.90202 1.125025  25.75035       1.083135  26.72776       1.880721  25.26528       1.324920  51.59332 1.822640  50.21071 1.319360  1.382603       2.250051 
1 1 1 21 13 11 o 13.00169 2.542128  1.917260       0.6568149 1.063266       1.332991  2.191083       0.7548052 11.52007 4.304189  14.48331 2.706218  -2.963247      5.084256 
1 1 1 21 13 12 o 21.57188 1.814480  4.458830       0.7093980 5.320209       1.371398  4.144137       0.8289145 22.86814 2.998490  20.27561 2.044117  2.592531       3.628961 
1 1 1 21 13 13 o 9.844584 3.098454  -0.4000635     1.184572  0.2038767      1.390083  -2.001693      2.263731  9.852650 4.145462  9.836516 4.606172  0.1613331E-01  6.196908 
1 1 1 21 13 14 f 35.23859 1.422815  12.64604       0.9613515 12.43468       1.597994  12.76592       1.203497  34.93237 2.287268  35.54482 1.692929  -0.6124573     2.845629 
1 1 1 21 13 15 o 15.94841 2.856322  2.875589       0.9214223 2.248115       1.388872  3.368890       1.231459  14.31424 4.414521  17.58259 3.625785  -3.268348      5.712645 
1 1 1 21 13 16 o 25.54074 2.656160  6.949841       1.328643  8.104907       2.158558  6.245290       1.685842  27.06284 3.988048  24.01863 3.509446  3.044210       5.312320 
1 1 1 21 13 17 f 14.34164 6.296446  0.000000       0.000000  ?              ?         1.911006       3.466720  ?        ?         14.34164 6.296446  ?              ?        
1 1 1 21 14 0  o 52.06883 1.844850  26.95418       1.480497  26.72461       1.637038  27.98528       3.469337  51.60928 1.589310  52.52838 3.329862  0.000000       0.000000 
1 1 1 21 14 1  o 150.5337 1.448260  226.9936       4.360166  226.4882       6.145504  227.5057       6.187117  150.3656 2.043521  150.7018 2.052768  -0.3361969     2.896521 
1 1 1 21 14 2  o 120.1297 1.404167  142.8568       2.992385  140.9224       3.489010  148.2380       5.819309  118.6557 1.470224  121.6037 2.392735  -2.947998      2.808334 
1 1 1 21 14 3  o 124.4575 1.500870  156.2177       3.511133  158.1774       4.301318  152.3041       6.078421  125.6812 1.711202  123.2337 2.466218  2.447533       3.001740 
1 1 1 21 14 4  o 71.16250 1.072253  49.99725       1.251197  49.48279       1.407591  51.93411       2.731178  70.32597 1.000762  71.99902 1.896677  -1.673050      2.144506 
1 1 1 21 14 5  o 117.6894 1.802019  136.7968       4.160537  149.6615       6.677401  128.6330       5.319290  122.1143 2.734079  113.2646 2.348170  8.849663       3.604038 
1 1 1 21 14 6  o 59.75887 1.254765  35.70679       1.497995  34.30802       2.059884  37.27688       2.182391  58.52003 1.759982  60.99770 1.788913  -2.477673      2.509531 
1 1 1 21 14 7  o 74.71700 1.731282  56.88592       2.385600  53.77103       4.243735  58.32501       2.884512  73.14474 2.900917  76.28925 1.890510  -3.144516      3.462563 
1 1 1 21 14 8  o 20.27355 2.562529  4.242173       0.9643120 4.284696       1.194811  4.162721       1.633215  20.64045 2.894345  19.90665 4.229537  0.7337952      5.125057 
1 1 1 21 14 9  o 49.09679 3.335484  18.20267       1.582422  17.45163       1.621978  33.03968       7.209190  41.70652 1.944514  56.48706 6.381276  -14.78055      6.670968 
1 1 1 21 14 10 o 59.93127 1.250746  35.79846       1.327182  36.59465       2.578650  35.51155       1.547947  60.33053 2.137102  59.53200 1.300097  0.7985306      2.501491 
1 1 1 21 14 11 o 37.41689 1.191115  13.72298       0.8235660 14.99938       1.512356  13.18491       0.9819285 38.58669 1.959687  36.24710 1.354493  2.339592       2.382231 
1 1 1 21 14 12 o 11.28709 2.605077  1.234838       0.6279681 1.270680       1.201900  1.221381       0.7364883 11.72548 4.121953  10.84870 3.186725  0.8767786      5.210155 
1 1 1 21 14 13 o 31.57365 2.872972  10.40906       0.9552332 10.63791       3.308559  10.38825       0.9977213 31.01823 5.532186  32.12906 1.552678  -1.110825      5.745945 
1 1 1 21 14 14 o 53.89951 1.388797  29.37170       1.444226  29.93546       2.388138  29.04664       1.813408  54.20252 2.202977  53.59651 1.691722  0.6060066      2.777595 
1 1 1 21 14 15 o 13.47848 3.058268  1.605679       1.019770  3.317021       1.581373  0.3873991      1.334257  17.11851 4.542668  9.838456 4.095872  7.280055       6.116535 
1 1 1 21 14 16 o 10.50392 3.582931  -1.865550      1.824472  -1.497440      2.035477  -3.370001      4.114965  9.131466 4.294544  11.87636 5.736415  -2.744899      7.165862 
1 1 1 21 14 17 o 14.59705 6.209330  0.000000       0.000000  ?              ?         2.389082       3.176190  ?        ?         14.59705 6.209330  ?              ?        
1 1 1 21 15 0  f 109.5396 2.072811  119.9139       4.344129  118.5351       5.403470  122.4336       7.304809  108.7135 2.488085  110.3656 3.315964  0.000000       0.000000 
1 1 1 21 15 1  o 16.81928 3.156410  2.649822       1.353168  5.465272       1.846596  -0.6153705     1.988623  22.93227 4.181154  10.70629 4.729656  12.22598       6.312820 
1 1 1 21 15 2  o 70.26567 1.272183  48.63461       1.504003  47.95943       1.708003  50.96544       3.173470  69.22712 1.233622  71.30422 2.225303  -2.077103      2.544366 
1 1 1 21 15 3  o 42.48427 1.047901  17.94387       0.7114718 17.86134       0.7942868 18.27886       1.600306  42.25312 0.9399150 42.71541 1.873218  -0.4622917     2.095802 
1 1 1 21 15 4  o 108.1397 1.396260  118.2025       2.899465  121.0168       3.648258  113.3769       4.777242  109.9330 1.659310  106.3464 2.246077  3.586639       2.792521 
1 1 1 21 15 5  o 92.43768 1.702203  85.74354       3.086318  85.50732       4.861560  85.90302       3.994495  92.30363 2.633461  92.57174 2.157513  -0.2681046     3.404406 
1 1 1 21 15 6  o 25.91881 1.832455  6.579584       0.9378656 5.681441       1.215933  7.898664       1.473577  23.79003 2.555551  28.04758 2.626923  -4.257549      3.664910 
1 1 1 21 15 7  o 90.26593 1.349023  81.67007       2.435274  81.92256       3.428591  81.41302       3.459614  90.40799 1.896177  90.12387 1.919366  0.2841187      2.698046 
1 1 1 21 15 8  o 14.97980 3.850926  2.082707       1.389309  2.734106       1.494762  -2.051367      3.765630  16.16078 4.474919  13.79881 6.268463  2.361965       7.701852 
1 1 1 21 15 9  o 53.24075 1.508663  28.84819       1.576771  30.69174       2.082647  26.37228       2.413551  55.28886 1.883424  51.19264 2.357322  4.096218       3.017325 
1 1 1 21 15 10 o 22.81274 1.629180  5.323800       0.6453493 5.066302       1.267910  5.413835       0.7497311 22.39585 2.830681  23.22963 1.613739  -0.8337765     3.258360 
1 1 1 21 15 11 o 53.43867 1.106752  28.78449       1.131004  28.33130       1.893570  29.03584       1.410180  53.07548 1.783847  53.80188 1.310531  -0.7263985     2.213504 
1 1 1 21 15 12 o 29.84274 1.391334  8.766720       0.7197915 9.414515       1.460607  8.558940       0.8272125 30.49347 2.394950  29.19201 1.416847  1.301462       2.782669 
1 1 1 21 15 13 o 26.50682 1.592538  6.945205       0.7664086 7.606657       1.450425  6.688981       0.9027258 27.27588 2.658805  25.73776 1.753700  1.538124       3.185076 
1 1 1 21 15 14 f 46.10595 1.836677  22.09060       1.596726  22.61228       1.971172  21.09504       2.723042  47.12701 2.091340  45.08490 3.019905  2.042107       3.673354 
1 1 1 21 15 15 o 33.26369 1.789953  11.26958       1.146377  12.00372       1.922035  10.86421       1.428226  33.96210 2.829676  32.56529 2.192865  1.396809       3.579906 
1 1 1 21 15 16 o 16.95858 4.348119  3.763911       1.746572  3.936915       1.922217  2.944940       4.182246  17.68639 5.133300  16.23078 7.019530  1.455618       8.696239 
1 1 1 21 15 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 21 16 0  o 10.31501 4.556942  0.2638327      1.936352  -1.136082      2.597257  2.015644       2.905413  8.129891 5.524078  12.50014 7.248962  0.000000       0.000000 
1 1 1 21 16 1  o 16.79828 3.867568  0.000000       0.000000  ?              ?         2.955921       1.273333  ?        ?         16.79828 3.867568  ?              ?        
1 1 1 21 16 2  o 46.42070 1.094300  21.21330       0.9124349 20.76880       1.070081  22.39738       1.746499  45.55674 1.174449  47.28467 1.846792  -1.727936      2.188600 
1 1 1 21 16 3  o 109.4873 1.783258  120.8723       3.601382  121.8771       4.335326  118.6351       6.469029  110.2926 1.965374  108.6820 2.976129  1.610695       3.566516 
1 1 1 21 16 4  o 110.3074 1.746064  121.7252       3.813407  124.2722       5.847736  119.8407       5.030093  111.2867 2.627328  109.3281 2.300457  1.958649       3.492128 
1 1 1 21 16 5  o 87.38474 1.294749  76.95970       2.156762  78.01810       2.682289  75.02373       3.627690  88.26693 1.519419  86.50255 2.096869  1.764381       2.589497 
1 1 1 21 16 6  o 96.77788 1.351613  93.82588       2.614920  92.68135       3.634449  95.05420       3.765122  96.16865 1.889622  97.38712 1.933070  -1.218468      2.703226 
1 1 1 21 16 7  o 69.01347 1.894904  49.38107       2.293337  51.17695       2.692196  44.63120       4.378336  71.45523 1.883834  66.57170 3.288436  4.883530       3.789808 
1 1 1 21 16 8  o 68.11505 1.365322  46.53050       1.859907  46.93911       2.644483  46.13054       2.616353  68.41074 1.932798  67.81937 1.928913  0.5913773      2.730643 
1 1 1 21 16 9  f 48.95592 1.543072  24.11470       1.510331  24.77515       2.132082  23.44946       2.139801  49.63342 2.147829  48.27842 2.216105  1.355003       3.086145 
1 1 1 21 16 10 o 70.09877 1.407907  49.42994       1.971863  49.09869       2.724031  49.79459       2.858064  69.86112 1.949605  70.33643 2.031710  -0.4753036     2.815813 
1 1 1 21 16 11 f 45.49221 1.516019  20.33883       1.310495  19.24399       1.599564  22.57403       2.285523  43.73092 1.828871  47.25349 2.418364  -3.522575      3.032037 
1 1 1 21 16 12 o 56.86657 1.726062  35.04299       1.599479  28.81357       3.297525  36.95956       1.829055  53.09623 3.105235  60.63691 1.508202  -7.540684      3.452124 
1 1 1 21 16 13 o 14.64887 2.599918  2.196263       0.6520116 2.505461       1.438424  2.116305       0.7314735 15.14309 4.455250  14.15464 2.681237  0.9884510      5.199835 
1 1 1 21 16 14 o 13.12515 2.739649  2.031584       0.7525724 0.8054659      1.634705  2.361339       0.8477529 11.39585 4.611972  14.85446 2.958451  -3.458610      5.479299 
1 1 1 21 16 15 o 40.19502 2.854527  18.22908       1.872235  18.75477       2.137416  16.49607       3.880828  42.54006 2.512240  37.84999 5.126591  4.690067       5.709053 
1 1 1 21 16 16 o 12.10942 5.825526  0.000000       0.000000  ?              ?         -2.616102      4.138002  ?        ?         12.10942 5.825526  ?              ?        
1 1 1 21 16 17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 21 17 0  o 79.99686 1.641417  63.31234       2.227715  62.49500       2.542546  66.01324       4.621886  78.97886 1.611131  81.01485 2.860289  0.000000       0.000000 
1 1 1 21 17 1  o 119.7559 1.482126  142.1120       3.340911  139.0555       4.064125  148.4824       5.867255  117.8345 1.724505  121.6773 2.410990  -3.842773      2.964252 
1 1 1 21 17 2  o 69.56779 1.105482  49.11008       1.417423  50.19047       1.711188  46.74836       2.530001  70.81999 1.208125  68.31559 1.851701  2.504402       2.210964 
1 1 1 21 17 3  o 13.33139 3.017217  1.630022       0.9071000 2.366673       1.447703  1.153877       1.163907  15.18890 4.469874  11.47388 4.053964  3.715014       6.034434 
1 1 1 21 17 4  o 69.57941 1.390421  47.37367       1.802671  45.48381       2.163784  51.66128       3.259172  67.39099 1.605396  71.76782 2.270636  -4.376831      2.780842 
1 1 1 21 17 5  o 15.54700 2.821900  2.504658       0.8600717 2.441794       1.081625  2.612755       1.418343  15.26525 3.597504  15.82876 4.348614  -0.5635099     5.643800 
1 1 1 21 17 6  o 90.13141 1.922459  85.20128       2.880322  88.33626       3.298977  75.14770       5.907757  93.89537 1.756730  86.36744 3.420130  7.527931       3.844917 
1 1 1 21 17 7  o 26.47035 2.027179  7.158074       1.052681  7.737496       1.396864  6.396496       1.601450  27.74812 2.517042  25.19258 3.178416  2.555534       4.054359 
1 1 1 21 17 8  o 56.53544 1.373458  32.08492       1.552809  32.39098       2.186885  31.77369       2.205237  56.80929 1.924760  56.26159 1.959807  0.5476990      2.746915 
1 1 1 21 17 9  o 70.20746 1.409565  49.36255       1.972575  47.69549       2.664546  51.38408       2.934192  68.90988 1.933356  71.50504 2.051739  -2.595154      2.819130 
1 1 1 21 17 10 o 43.34826 1.606962  18.97973       1.370719  18.99056       1.786313  18.96423       2.137629  43.40169 2.057884  43.29483 2.468688  0.1068535      3.213924 
1 1 1 21 17 11 o 16.07874 3.775089  2.658963       1.420158  2.054355       2.278251  3.043198       1.816199  15.27131 5.642609  16.88618 5.016589  -1.614872      7.550179 
1 1 1 21 17 12 o 31.34349 1.420876  9.976310       0.7768551 9.797139       1.527420  10.03883       0.9022714 31.07901 2.457318  31.60798 1.427284  -0.5289745     2.841752 
1 1 1 21 17 13 o 39.68015 1.327507  15.79956       0.9341598 16.25850       1.810766  15.63312       1.090475  39.95635 2.265930  39.40395 1.383713  0.5523949      2.655014 
1 1 1 21 17 14 o 47.20922 1.974468  23.72294       1.787935  26.22501       2.311408  19.99563       2.821137  50.65479 2.281530  43.76365 3.223152  6.891144       3.948935 
1 1 1 21 17 15 o 14.23915 4.037240  1.655286       1.443274  1.390330       1.601695  2.799414       3.328362  12.20858 4.676544  16.26971 6.582337  -4.061132      8.074480 
1 1 1 21 17 16 o 21.72071 7.642054  0.000000       0.000000  ?              ?         8.760560       4.132045  ?        ?         21.72071 7.642054  ?              ?        
1 1 1 21 18 0  o 33.27984 2.280729  9.215244       1.121819  8.274467       1.209401  15.01399       3.002577  28.51004 2.145121  38.04963 4.025587  0.000000       0.000000 
1 1 1 21 18 1  o 75.70627 1.215801  57.43089       1.838483  53.84763       2.591506  61.06157       2.608593  73.32441 1.767151  78.08813 1.670288  -4.763718      2.431602 
1 1 1 21 18 2  o 60.80051 1.038295  37.22295       1.129224  37.49182       1.329968  36.52846       2.137485  61.21168 1.086368  60.38935 1.769754  0.8223305      2.076589 
1 1 1 21 18 3  o 133.8110 1.690104  180.3916       4.473177  184.9827       5.945833  174.4046       6.789925  135.8169 2.188915  131.8051 2.575744  4.011765       3.380208 
1 1 1 21 18 4  o 25.16751 3.792544  8.059783       1.084759  8.390555       1.132429  4.377164       3.778541  28.93408 1.956912  21.40095 7.328306  7.533133       7.585089 
1 1 1 21 18 5  o 90.33933 1.520391  83.80253       2.414170  86.07880       2.829860  77.71664       4.627172  92.71130 1.526168  87.96737 2.630050  4.743927       3.040781 
1 1 1 21 18 6  f 35.64820 1.508628  12.70816       1.001697  12.64095       1.211457  12.85342       1.781053  35.51933 1.705349  35.77708 2.489099  -0.2577477     3.017255 
1 1 1 21 18 7  o 15.92403 3.000822  2.583892       0.9787790 1.984486       1.297650  3.374973       1.490760  13.95660 4.259584  17.89145 4.227964  -3.934848      6.001645 
1 1 1 21 18 8  o 15.61465 3.097335  2.526173       0.9897616 2.351042       1.271913  2.795024       1.575912  14.94392 4.123535  16.28538 4.622813  -1.341465      6.194670 
1 1 1 21 18 9  o 39.93861 1.589883  16.28629       1.249132  17.72347       1.672633  14.47400       1.878274  41.98794 1.991802  37.88927 2.478636  4.098663       3.179765 
1 1 1 21 18 10 o 35.55869 1.754076  12.31247       1.221801  10.51124       1.548751  15.28087       1.988192  32.25443 2.400835  38.86294 2.557954  -6.608517      3.508152 
1 1 1 21 18 11 o 33.74686 1.940073  11.41853       1.285816  10.81964       1.650098  12.34434       2.051626  32.67517 2.525003  34.81855 2.946167  -2.143379      3.880147 
1 1 1 21 18 12 o 62.87654 3.563274  40.46949       2.195365  40.19049       2.269866  44.51176       8.639818  63.10852 1.798383  62.64457 6.895904  0.4639587      7.126547 
1 1 1 21 18 13 o 22.44332 1.841096  4.512115       0.6977317 6.484328       1.557725  4.017120       0.7803950 24.99326 3.116292  19.89337 1.961445  5.099888       3.682192 
1 1 1 21 18 14 o 10.97352 3.480247  -0.3499941     1.375081  -0.4661547     1.586943  0.1088587E-04  2.754666  9.262562 4.147575  12.68449 5.589821  -3.421924      6.960494 
1 1 1 21 18 15 o 17.38994 4.900582  3.686878       2.604721  2.446218       3.663610  4.955035       3.703986  15.83958 6.700253  18.94030 7.153281  -3.100724      9.801165 
1 1 1 21 18 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 21 19 0  o 70.11622 1.856634  48.58353       2.448416  46.89909       2.977537  52.10074       4.302559  68.33173 2.183637  71.90070 3.003345  0.000000       0.000000 
1 1 1 21 19 1  o 128.1822 1.410437  164.3159       3.554554  162.6759       4.610275  166.7197       5.581666  127.4219 1.809059  128.9425 2.164401  -1.520592      2.820873 
1 1 1 21 19 2  o 44.80400 1.902831  20.57700       0.7853738 20.63100       0.8090470 19.69446       3.270551  45.41056 0.8908136 44.19743 3.699934  1.213131       3.805661 
1 1 1 21 19 3  o 13.38941 2.880082  1.778948       0.8074440 1.701587       0.9923627 1.930491       1.388927  12.84147 3.675811  13.93734 4.434851  -1.095876      5.760164 
1 1 1 21 19 4  o 43.07700 1.424454  18.60678       1.224975  18.53409       1.785425  18.67142       1.683790  42.99415 2.076358  43.15986 1.950644  -0.1657104     2.848907 
1 1 1 21 19 5  o 21.40143 2.026608  4.658995       0.7994434 4.749085       0.9647580 4.461573       1.428159  21.75808 2.217011  21.04477 3.393143  0.7133102      4.053216 
1 1 1 21 19 6  o 51.04342 1.260152  25.94384       1.218567  25.57798       1.494716  26.66890       2.104209  50.53056 1.479022  51.55627 2.040692  -1.025715      2.520303 
1 1 1 21 19 7  o 23.04190 2.195041  5.497028       0.9406815 5.760126       1.153311  4.974143       1.625885  23.93050 2.409709  22.15331 3.669622  1.777195       4.390082 
1 1 1 21 19 8  o 34.91161 1.772397  12.24621       1.235711  11.41307       1.701133  13.17695       1.798006  33.65571 2.527258  36.16750 2.485666  -2.511784      3.544794 
1 1 1 21 19 9  o 22.37196 2.717042  5.327181       1.158181  5.863512       1.532147  4.612111       1.769122  23.99642 3.192449  20.74750 4.397447  3.248920       5.434084 
1 1 1 21 19 10 o 17.37344 4.212493  3.275575       1.756669  -2.115466      4.625870  4.184018       1.898918  15.10638 6.885128  19.64049 4.855452  -4.534108      8.424987 
1 1 1 21 19 11 o 21.49320 2.773776  4.761452       1.122651  4.223272       1.417748  5.666249       1.838277  19.94825 3.692438  23.03816 4.140197  -3.089912      5.547552 
1 1 1 21 19 12 o 18.13057 3.489294  3.624575       1.234320  3.570035       1.483446  3.747304       2.225276  18.03070 4.189824  18.23044 5.580867  -0.1997395     6.978589 
1 1 1 21 19 13 o 24.82089 3.186658  7.365512       1.399678  8.446591       1.717806  5.229971       2.414344  28.52424 3.011133  21.11754 5.617138  7.406698       6.373317 
1 1 1 21 19 14 o 22.85672 3.552590  6.653200       1.503483  7.625097       1.789778  4.323080       2.771264  26.86508 3.331049  18.84835 6.275963  8.016729       7.105181 
1 1 1 21 19 15 o 14.17845 4.466752  0.9880820      2.606104  -0.4467755     3.704222  2.394425       3.667231  12.96779 6.006397  15.38912 6.612918  -2.421331      8.933504 
1 1 1 21 19 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 21 20 0  o 53.29157 2.044524  29.38266       1.970402  30.40760       2.368975  27.08188       3.549338  54.97879 2.161703  51.60436 3.470930  0.000000       0.000000 
1 1 1 21 20 1  o 43.76014 1.041479  19.33450       0.8968810 20.17757       1.183046  18.19512       1.375321  44.89679 1.317518  42.62349 1.613337  2.273304       2.082957 
1 1 1 21 20 2  f 35.58895 1.296507  12.99372       0.8893127 14.01307       1.143475  11.43336       1.414749  37.40829 1.528371  33.76962 2.094707  3.638672       2.593014 
1 1 1 21 20 3  o 27.92530 2.728244  5.808076       1.008448  5.253966       1.060560  11.03449       3.257160  22.88312 2.317341  32.96748 4.939959  -10.08436      5.456489 
1 1 1 21 20 4  o 39.37840 1.307211  15.52239       0.9826018 15.48001       1.218811  15.60109       1.660792  39.31445 1.550080  39.44235 2.105341  -0.1279030     2.614423 
1 1 1 21 20 5  o 24.31505 2.041071  5.725823       0.9247193 5.365860       1.105167  6.566162       1.688599  23.11333 2.390757  25.51678 3.308801  -2.403458      4.082141 
1 1 1 21 20 6  o 22.70151 2.122942  5.324778       0.8945903 5.574214       1.094464  4.822659       1.552831  23.55695 2.323018  21.84607 3.554029  1.710884       4.245884 
1 1 1 21 20 7  o 19.99097 2.483422  4.307045       0.9007140 4.669760       1.112802  3.617969       1.533801  21.52082 2.585408  18.46112 4.240897  3.059696       4.966845 
1 1 1 21 20 8  o 34.66691 1.782032  12.13691       1.233517  12.62419       1.720388  11.62137       1.769563  35.39413 2.430330  33.93968 2.606924  1.454453       3.564065 
1 1 1 21 20 9  o 34.19127 4.074728  14.08472       1.768341  10.57855       4.721422  14.65680       1.907159  30.31867 7.754842  38.06387 2.505209  -7.745203      8.149457 
1 1 1 21 20 10 o 18.25478 3.158902  3.703526       1.144152  4.253278       1.477335  2.879571       1.808621  20.03157 3.824495  16.47799 5.028706  3.553574       6.317804 
1 1 1 21 20 11 o 9.828040 3.093545  -0.4773604     1.145012  -0.6194515     1.390197  -0.1776654     2.018983  8.552893 3.853778  11.10319 4.840296  -2.550295      6.187089 
1 1 1 21 20 12 o 44.01503 1.716249  19.81997       1.476173  19.98802       1.901455  19.56503       2.341957  44.34912 2.143735  43.68093 2.680754  0.6681900      3.432498 
1 1 1 21 20 13 o 14.24285 3.616063  2.079680       1.278718  2.290627       1.555476  1.639942       2.245810  14.50643 4.701045  13.97927 5.495800  0.5271578      7.232125 
1 1 1 21 20 14 o 22.15668 4.508201  7.356590       2.414854  1.299709       5.129526  9.081197       2.737144  16.51807 7.424872  27.79529 5.115346  -11.27723      9.016401 
1 1 1 21 20 15 o 15.49621 6.522064  2.729935       3.442673  2.729935       3.442673  ?              ?         15.49621 6.522064  ?        ?         ?              ?        
1 1 1 21 20 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 21 21 0  o 17.71504 4.328733  2.672409       0.9139886 2.307950       0.9590571 6.279109       3.016996  13.68668 4.035761  21.74339 7.659266  0.000000       0.000000 
1 1 1 21 21 1  f 15.77467 2.169655  2.821698       0.6035222 3.214074       0.7243056 1.930571       1.091542  17.90479 2.022659  13.64455 3.839070  4.260243       4.339310 
1 1 1 21 21 2  o 68.67981 1.125181  46.84829       1.502996  45.60154       1.902520  48.91828       2.451457  67.48631 1.409560  69.87331 1.754216  -2.386993      2.250363 
1 1 1 21 21 3  o 88.78949 1.251726  79.00026       2.147459  79.01204       2.707896  78.98029       3.525193  88.82172 1.524343  88.75726 1.985862  0.6446075E-01  2.503452 
1 1 1 21 21 4  o 34.88240 1.402819  12.38484       0.9247025 12.78191       1.144982  11.64012       1.568055  35.71653 1.602874  34.04827 2.302694  1.668259       2.805638 
1 1 1 21 21 5  o 46.57326 1.367761  22.03748       1.184112  22.54449       1.440137  20.97942       2.080431  47.43749 1.517931  45.70903 2.275733  1.728466       2.735521 
1 1 1 21 21 6  o 25.33408 1.943575  6.539733       0.9587932 6.781689       1.236593  6.175027       1.518204  25.95524 2.382165  24.71292 3.071681  1.242325       3.887150 
1 1 1 21 21 7  o 39.93720 1.368750  15.79678       1.028832  15.37684       1.250139  16.67810       1.811073  39.15439 1.596423  40.72002 2.223812  -1.565628      2.737500 
1 1 1 21 21 8  o 40.92423 3.169438  19.29808       1.852178  14.51466       4.372032  20.34435       2.044731  36.95267 5.915719  44.89579 2.277197  -7.943115      6.338876 
1 1 1 21 21 9  o 49.39568 1.540608  24.70759       1.516146  26.46416       2.109954  22.83233       2.180074  51.24092 2.058856  47.55044 2.292381  3.690483       3.081217 
1 1 1 21 21 10 o 12.96857 3.893505  0.6510509      1.214591  0.6462391      1.291462  0.6878997      3.573841  10.42880 4.146102  15.50834 6.591460  -5.079539      7.787009 
1 1 1 21 21 11 o 29.74537 2.267527  9.386486       1.253051  9.922067       1.541587  8.343605       2.151164  31.21431 2.469360  28.27643 3.803811  2.937876       4.535055 
1 1 1 21 21 12 o 27.37115 2.564447  7.989879       1.322726  8.248809       1.638641  7.505643       2.240898  28.25903 2.899323  26.48328 4.230779  1.775749       5.128895 
1 1 1 21 21 13 o 41.31191 1.965171  17.59077       1.537515  17.49376       1.892251  17.77925       2.637625  41.36010 2.287531  41.26373 3.196057  0.9637451E-01  3.930341 
1 1 1 21 21 14 o 20.75401 4.719367  6.038198       2.297387  4.205047       4.098260  6.878236       2.774277  18.23960 7.335067  23.26842 5.940243  -5.028822      9.438734 
1 1 1 21 21 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 21 22 0  o 14.86054 4.415719  2.646405       0.8943133 2.610142       0.9274306 3.127131       3.376755  15.02838 3.556639  14.69271 8.083602  0.000000       0.000000 
1 1 1 21 22 1  o 70.47146 1.065123  49.19450       1.461528  47.46762       1.850242  52.05989       2.383365  68.85559 1.343567  72.08733 1.653110  -3.231735      2.130245 
1 1 1 21 22 2  o 62.53346 1.119306  39.45077       1.380915  41.05103       1.831181  37.34085       2.102663  64.02437 1.430066  61.04256 1.722293  2.981808       2.238611 
1 1 1 21 22 3  o 48.09904 1.182728  23.14713       1.100805  23.03112       1.389284  23.34284       1.804418  47.95073 1.448658  48.24736 1.869966  -0.2966309     2.365456 
1 1 1 21 22 4  o 48.89745 1.189291  24.05665       1.117048  24.30332       1.400965  23.62611       1.850861  49.25863 1.422051  48.53628 1.906678  0.7223511      2.378582 
1 1 1 21 22 5  o 45.33979 1.376201  20.58195       1.140734  20.49207       1.359637  20.79561       2.096426  45.21142 1.503643  45.46816 2.305378  -0.2567368     2.752401 
1 1 1 21 22 6  o 46.39025 1.469555  21.64184       1.361705  20.27722       1.917213  23.03103       1.934385  44.90727 2.134635  47.87322 2.020321  -2.965950      2.939109 
1 1 1 21 22 7  o 16.53934 3.169715  2.854635       1.110583  1.850739       1.536714  3.952235       1.606835  13.81747 4.673461  19.26122 4.283356  -5.443750      6.339430 
1 1 1 21 22 8  f 39.23134 1.502094  15.36267       1.118289  15.03603       1.372301  16.00834       1.929409  38.66527 1.774592  39.79741 2.424039  -1.132137      3.004187 
1 1 1 21 22 9  o 23.21435 3.724716  7.175694       1.274977  7.762279       1.365345  3.179322       3.563777  27.69810 2.464690  18.73061 7.029890  8.967489       7.449433 
1 1 1 21 22 10 o 12.80101 3.450209  1.296401       1.183729  1.342172       1.459807  1.208523       2.022736  12.37019 4.523010  13.23183 5.211348  -0.8616362     6.900418 
1 1 1 21 22 11 o 23.28910 2.804476  5.795389       1.224341  5.790658       1.538536  5.803556       2.021761  23.63450 3.254851  22.94370 4.567963  0.6907997      5.608952 
1 1 1 21 22 12 o 16.90462 3.465773  3.286976       1.214386  3.508943       1.479990  2.829562       2.124561  17.74570 4.224938  16.06355 5.495109  1.682146       6.931546 
1 1 1 21 22 13 o 21.36577 5.134687  4.823463       2.132178  8.474642       5.119594  4.057267       2.345249  24.30105 8.510601  18.43049 5.747149  5.870565       10.26937 
1 1 1 21 22 14 o 23.15276 4.763153  7.861049       2.631668  3.992360       3.820462  11.35419       3.630297  17.29726 7.031096  29.00826 6.427612  -11.71100      9.526306 
1 1 1 21 22 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 21 23 0  o 59.58828 2.034657  39.13828       1.663570  40.56871       1.812189  31.47476       4.194524  63.61995 1.425823  55.55661 3.811344  0.000000       0.000000 
1 1 1 21 23 1  o 72.30127 1.005886  52.88317       1.389027  54.19310       1.736519  50.55613       2.314489  73.57503 1.180101  71.02752 1.629291  2.547508       2.011772 
1 1 1 21 23 2  o 71.54523 1.127288  51.49620       1.593028  52.68043       2.107651  49.91819       2.432970  72.52065 1.453138  70.56979 1.723804  1.950859       2.254575 
1 1 1 21 23 3  o 85.35690 1.220447  73.14631       2.032168  73.52085       2.605014  72.56405       3.248059  85.66048 1.520546  85.05333 1.909425  0.6071472      2.440894 
1 1 1 21 23 4  o 27.72341 1.590065  7.751227       0.8491984 7.810266       1.068570  7.650029       1.399020  27.88879 1.915770  27.55804 2.538316  0.3307495      3.180129 
1 1 1 21 23 5  o 7.091142 3.249484  -0.7492346     1.049652  -0.7492346     1.049652  ?              ?         7.091142 3.249484  ?        ?         ?              ?        
1 1 1 21 23 6  o 37.46791 1.596156  14.17589       1.191297  14.76295       1.635352  13.51212       1.738909  38.31004 2.134365  36.62577 2.373888  1.684265       3.192312 
1 1 1 21 23 7  o 29.18993 1.963989  8.489437       1.135738  7.214375       1.498793  10.20898       1.740532  26.65747 2.811206  31.72239 2.743381  -5.064924      3.927979 
1 1 1 21 23 8  o 34.30701 3.588394  16.24840       1.259139  17.19891       1.333260  8.405788       3.829712  41.36948 1.611406  27.24453 6.993543  14.12495       7.176787 
1 1 1 21 23 9  o 37.69320 1.664233  13.46998       1.139877  12.32901       1.331118  16.60715       2.207230  34.97097 1.903176  40.41543 2.730678  -5.444462      3.328465 
1 1 1 21 23 10 o 18.61110 3.240807  3.829451       1.198575  4.127678       1.623609  3.472287       1.776813  19.47063 4.285192  17.75157 4.862967  1.719059       6.481615 
1 1 1 21 23 11 o 29.15434 2.183841  8.755292       1.254462  8.536695       1.631170  9.071749       1.962611  28.79061 2.832817  29.51806 3.324424  -0.7274456     4.367682 
1 1 1 21 23 12 o 13.22180 5.369536  0.000000       0.000000  ?              ?         1.184810       2.226072  ?        ?         13.22180 5.369536  ?              ?        
1 1 1 21 23 13 o 30.43602 4.249987  13.54522       2.147034  7.410857       4.362074  15.50653       2.466496  22.66030 7.863421  38.21175 3.227406  -15.55145      8.499973 
1 1 1 21 23 14 o 12.72357 5.948563  -0.8226667     3.742729  -0.8226667     3.742729  ?              ?         12.72357 5.948563  ?        ?         ?              ?        
1 1 1 21 23 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 21 24 0  o 7.909688 3.910893  -0.7733064     0.8608450 -0.9172297     0.8916937 1.199460       3.301323  4.096087 2.896097  11.72329 7.265877  0.000000       0.000000 
1 1 1 21 24 1  o 90.04550 1.127945  80.33244       1.891617  78.74751       2.279644  83.83628       3.389497  88.67269 1.285426  91.41832 1.853839  -2.745628      2.255890 
1 1 1 21 24 2  o 73.83177 1.125454  54.71359       1.636069  54.98588       2.136900  54.32788       2.543306  74.07150 1.442458  73.59203 1.727977  0.4794693      2.250908 
1 1 1 21 24 3  o 38.65314 1.214537  14.73779       0.9168977 13.87847       1.162239  16.15405       1.492071  37.19859 1.562209  40.10769 1.860081  -2.909103      2.429073 
1 1 1 21 24 4  o 29.85806 1.493281  9.032676       0.8546225 9.215815       1.072003  8.713299       1.415668  30.30041 1.768958  29.41571 2.406312  0.8846970      2.986562 
1 1 1 21 24 5  o 15.60778 3.041888  2.573343       0.9963772 3.146522       1.389621  1.966877       1.429401  17.22001 4.090189  13.99555 4.503629  3.224455       6.083776 
1 1 1 21 24 6  o 39.60805 1.539404  15.83709       1.210422  15.92635       1.619158  15.72402       1.822399  39.75610 2.036364  39.45999 2.309174  0.2961159      3.078809 
1 1 1 21 24 7  o 18.10096 3.621812  3.485005       1.002007  3.591305       1.052330  2.452624       3.279480  18.81828 2.796031  17.38363 6.682238  1.434641       7.243625 
1 1 1 21 24 8  o 24.26749 2.586543  6.877942       1.024204  7.782339       1.215794  4.667338       1.900798  27.76482 2.189451  20.77016 4.686910  6.994658       5.173086 
1 1 1 21 24 9  o 30.64522 1.851071  9.512994       1.011463  9.479435       1.186799  9.602074       1.933536  30.65556 1.935699  30.63487 3.155776  0.2068901E-01  3.702142 
1 1 1 21 24 10 o 13.97392 3.224414  2.074266       1.031072  2.276906       1.306838  1.740121       1.678134  14.47784 4.242459  13.47000 4.856844  1.007833       6.448829 
1 1 1 21 24 11 o 21.06601 2.917397  4.436475       1.172807  3.295285       1.445855  6.631766       2.005357  17.20253 4.227041  24.92949 4.022058  -7.726954      5.834795 
1 1 1 21 24 12 o 19.71597 5.568903  0.000000       0.000000  ?              ?         4.584162       2.292486  ?        ?         19.71597 5.568903  ?              ?        
1 1 1 21 24 13 o 17.18598 6.956136  3.499175       3.719440  3.499175       3.719440  ?              ?         17.18598 6.956136  ?        ?         ?              ?        
1 1 1 21 24 14 o 12.63021 5.709613  0.8462721      3.076425  0.8462721      3.076425  ?              ?         12.63021 5.709613  ?        ?         ?              ?        
1 1 1 21 25 0  o 16.60575 4.029284  4.043252       0.8561881 4.165434       0.8854239 2.284213       3.359591  20.00381 2.262976  13.20769 7.734303  0.000000       0.000000 
1 1 1 21 25 1  o 25.36427 1.170293  6.355649       0.5529177 6.188764       0.6654690 6.727700       0.9936203 24.84968 1.338989  25.87887 1.919752  -1.029194      2.340585 
1 1 1 21 25 2  o 68.90532 1.288814  47.27998       1.744304  49.70160       2.768713  45.68627       2.246105  70.33310 1.968286  67.47753 1.664336  2.855568       2.577627 
1 1 1 21 25 3  o 87.77902 1.369254  77.42799       2.402708  75.74509       3.425087  79.05856       3.371432  86.83225 1.972244  88.72578 1.899916  -1.893532      2.738508 
1 1 1 21 25 4  o 67.80910 1.158264  46.32563       1.539907  47.10408       1.999279  45.19023       2.414538  68.53686 1.458543  67.08134 1.799709  1.455521       2.316528 
1 1 1 21 25 5  o 49.70359 1.388630  24.91939       1.377978  23.85171       1.978783  25.92463       1.920053  48.65572 2.033454  50.75147 1.891624  -2.095749      2.777260 
1 1 1 21 25 6  o 11.55024 3.520643  -0.3191206     0.9909076 -0.6029255     1.055965  1.773553       2.867413  7.308799 3.320008  15.79168 6.209449  -8.482882      7.041286 
1 1 1 21 25 7  o 43.37831 1.383666  18.73135       1.122071  18.33570       1.356682  19.58794       1.996214  42.71629 1.588015  44.04033 2.266348  -1.324036      2.767332 
1 1 1 21 25 8  o 34.85181 2.009306  12.52794       1.357959  13.08319       1.744546  11.67426       2.163163  35.92951 2.427734  33.77411 3.202398  2.155396       4.018612 
1 1 1 21 25 9  o 29.42065 1.868693  8.465899       1.022939  7.881913       1.220306  9.846133       1.876047  27.87868 2.188601  30.96263 3.029534  -3.083954      3.737385 
1 1 1 21 25 10 o 31.50435 1.793095  10.00716       1.050091  9.749146       1.263019  10.58480       1.889831  30.98634 2.038025  32.02236 2.950799  -1.036022      3.586190 
1 1 1 21 25 11 o 22.34440 5.003467  6.096010       2.213247  5.725883       5.274426  6.175109       2.438300  21.60939 8.439455  23.07941 5.377203  -1.470016      10.00693 
1 1 1 21 25 12 o 19.69049 7.392097  0.000000       0.000000  ?              ?         4.992339       3.940989  ?        ?         19.69049 7.392097  ?              ?        
1 1 1 21 25 13 o 10.78037 3.691154  -3.387950      2.450927  -2.285720      3.329843  -4.691116      3.620659  11.16843 5.336956  10.39231 5.100526  0.7761221      7.382308 
1 1 1 21 25 14 o 14.22042 6.062521  2.091503       3.039661  2.091503       3.039661  ?              ?         14.22042 6.062521  ?        ?         ?              ?        
1 1 1 21 26 0  o 34.11474 3.275614  12.41517       0.9851523 12.42560       1.020364  12.27181       3.782690  35.13764 1.457377  33.09184 6.387068  0.000000       0.000000 
1 1 1 21 26 1  o 60.75360 0.8705500 36.73812       1.031060  35.93892       1.311691  38.03042       1.667953  59.90605 1.094790  61.60116 1.353833  -1.695110      1.741100 
1 1 1 21 26 2  o 38.05044 1.185489  14.53564       0.9017646 14.29392       1.287773  14.76821       1.263159  37.73751 1.706224  38.36337 1.646309  -0.6258583     2.370977 
1 1 1 21 26 3  o 56.31528 1.089497  31.25244       1.205409  28.97591       1.543268  34.81433       1.930395  53.74592 1.435707  58.88465 1.639132  -5.138737      2.178993 
1 1 1 21 26 4  o 36.57837 1.542016  13.50056       1.104092  13.50075       1.750411  13.50043       1.422842  36.54486 2.394880  36.61189 1.943142  -0.6703186E-01 3.084032 
1 1 1 21 26 5  o 47.93461 1.792370  24.10332       1.321470  24.62626       1.469084  21.88642       3.024790  49.52718 1.483109  46.34205 3.263548  3.185127       3.584740 
1 1 1 21 26 6  o 55.62139 1.197933  30.68907       1.273439  29.73129       1.571696  32.51939       2.172702  54.41702 1.444122  56.82576 1.911723  -2.408741      2.395865 
1 1 1 21 26 7  o 69.50844 1.694967  47.87390       1.816959  47.27944       2.003867  50.62195       4.308454  68.59738 1.460600  70.41950 3.059134  -1.822121      3.389934 
1 1 1 21 26 8  o 37.49793 1.525136  14.75743       1.067955  15.92677       1.327119  12.60882       1.798939  39.77109 1.668447  35.22477 2.553515  4.546318       3.050271 
1 1 1 21 26 9  o 17.52287 2.832999  2.871843       0.9356333 1.901733       1.118335  5.134909       1.708086  13.30516 3.932806  21.74057 4.078794  -8.435408      5.665997 
1 1 1 21 26 10 o 22.70200 2.784815  5.466447       1.225789  4.540222       1.629415  6.674069       1.860542  20.27611 4.161118  25.12790 3.702144  -4.851786      5.569630 
1 1 1 21 26 11 f 22.51612 4.814824  5.718659       2.131725  7.975120       4.199296  4.935309       2.474233  24.64966 7.691133  20.38258 5.794532  4.267082       9.629648 
1 1 1 21 26 12 o 17.94816 4.976458  3.467046       2.744588  0.9349442      3.718708  6.496532       4.067578  14.60758 6.458520  21.28874 7.572848  -6.681159      9.952915 
1 1 1 21 26 13 o 12.52973 4.092299  -0.2893109     2.227965  -1.244833      2.704460  1.728771       3.930336  10.56813 4.964407  14.49132 6.507096  -3.923183      8.184598 
1 1 1 21 26 14 o 10.72864 5.142665  -1.835910      3.152970  -1.835910      3.152970  ?              ?         10.72864 5.142665  ?        ?         ?              ?        
1 1 1 21 27 0  o 13.95676 4.061612  2.508248       0.7421798 2.539339       0.7596037 1.853784       3.485133  15.27496 2.731071  12.63856 7.650361  0.000000       0.000000 
1 1 1 21 27 1  o 16.59401 1.744691  3.036504       0.5227124 3.803231       0.6880931 1.990322       0.8037674 19.44979 1.768896  13.73822 3.007789  5.711572       3.489382 
1 1 1 21 27 2  o 42.14703 1.643531  17.74477       1.377196  19.88659       2.090055  16.10121       1.830877  44.36411 2.355570  39.92996 2.292611  4.434151       3.287062 
1 1 1 21 27 3  f 10.45905 2.922833  0.6623350      0.7645409 0.6324840      0.8570702 0.7786232      1.691625  9.131013 3.443189  11.78709 4.724010  -2.656080      5.845667 
1 1 1 21 27 4  o 46.60595 1.198045  22.09878       1.099797  23.75747       1.469862  19.98900       1.657727  48.64162 1.510910  44.57028 1.859677  4.071335       2.396090 
1 1 1 21 27 5  o 26.52535 1.623613  7.074211       0.8334417 6.977122       1.050171  7.239410       1.369873  26.31333 1.995512  26.73737 2.561721  -0.4240437     3.247227 
1 1 1 21 27 6  o 34.88221 1.402644  12.18152       0.9328307 11.97835       1.151940  12.56853       1.589913  34.50583 1.669196  35.25860 2.254646  -0.7527771     2.805288 
1 1 1 21 27 7  o 27.23150 1.831728  7.551383       0.9286264 7.586327       1.126258  7.477181       1.641181  27.40824 2.054599  27.05476 3.033074  0.3534813      3.663457 
1 1 1 21 27 8  o 31.87389 1.665755  9.756645       0.9389660 9.136067       1.082174  11.64695       1.888708  30.06256 1.799870  33.68521 2.803468  -3.622654      3.331511 
1 1 1 21 27 9  o 32.53526 2.011376  10.89564       1.298315  10.75910       1.726135  11.07352       1.970158  32.36045 2.667044  32.71007 3.011546  -0.3496208     4.022752 
1 1 1 21 27 10 o 29.12043 2.211467  8.475656       1.248751  6.069694       1.611568  12.09091       1.975485  24.07025 3.347634  34.17060 2.890621  -10.10035      4.422934 
1 1 1 21 27 11 o 33.03353 4.139955  13.27454       2.599776  9.321167       3.667354  17.26820       3.685993  26.82111 6.819407  39.24596 4.696017  -12.42485      8.279909 
1 1 1 21 27 12 o 13.28801 4.232858  0.3532738      2.364430  -0.3725851     3.159284  1.277517       3.564969  12.30225 5.637468  14.27377 6.315639  -1.971519      8.465715 
1 1 1 21 27 13 o 14.42191 4.256266  2.337369       2.057084  1.896701       2.965119  2.746271       2.856246  13.92416 5.963561  14.91966 6.074466  -0.9955034     8.512531 
1 1 1 21 28 0  o 16.96170 4.560269  2.648337       0.7536646 2.516855       0.7711344 5.451999       3.560889  15.12930 2.828334  18.79410 8.670915  0.000000       0.000000 
1 1 1 21 28 1  o 39.51814 1.187559  15.44149       0.7456807 15.27961       0.8299097 16.11974       1.698757  39.04937 1.062642  39.98690 2.124142  -0.9375305     2.375118 
1 1 1 21 28 2  o 58.22345 1.093235  33.90514       1.270291  31.84350       1.729280  36.32148       1.872139  56.31063 1.535483  60.13626 1.556581  -3.825630      2.186470 
1 1 1 21 28 3  o 53.85114 1.064432  29.18125       1.136613  29.58165       1.517496  28.66956       1.715476  54.28865 1.397618  53.41363 1.605841  0.8750153      2.128864 
1 1 1 21 28 4  f 19.77792 2.190629  4.290171       0.7917231 5.867525       1.092915  2.548344       1.148482  24.10342 2.267137  15.45243 3.749070  8.650992       4.381259 
1 1 1 21 28 5  f 55.77222 1.139297  31.39997       1.244160  31.87866       1.610504  30.69142       1.959370  56.33503 1.429399  55.20940 1.774489  1.125629       2.278594 
1 1 1 21 28 6  o 42.41537 1.239133  18.08528       1.020918  17.97989       1.296064  18.25758       1.657195  42.28804 1.532425  42.54270 1.947685  -0.2546616     2.478266 
1 1 1 21 28 7  o 26.85678 1.761732  7.232446       0.8741378 7.043248       1.045741  7.671258       1.592592  26.37733 1.982272  27.33623 2.912971  -0.9588985     3.523464 
1 1 1 21 28 8  o 29.30717 1.734833  8.319787       0.9249088 7.732338       1.083888  9.893379       1.773967  27.61565 1.962452  30.99868 2.861358  -3.383030      3.469667 
1 1 1 21 28 9  o 11.89748 3.262308  0.8036546      1.119193  0.2596476E-01  1.412287  2.116561       1.835003  9.458983 4.084821  14.33597 5.087717  -4.876985      6.524617 
1 1 1 21 28 10 o 19.36243 4.729217  4.364813       2.445521  1.460653       3.705424  6.606034       3.255142  15.71219 6.695898  23.01266 6.680339  -7.300477      9.458434 
1 1 1 21 28 11 o 12.28988 3.998623  -0.9823207     2.296751  -2.073628      3.378607  -0.4473292E-01 3.131627  11.70174 5.511945  12.87802 5.794342  -1.176277      7.997245 
1 1 1 21 28 12 o 16.28424 4.494897  3.555920       2.152794  4.137431       2.750511  2.636365       3.458786  17.27663 6.219085  15.29186 6.491486  1.984767       8.989795 
1 1 1 21 28 13 o 10.76547 3.570139  -0.9669982     1.960299  -1.917409      2.942133  -0.2082351     2.628813  10.37542 4.971999  11.15552 5.124724  -0.7800970     7.140278 
1 1 1 21 29 0  o 93.20586 1.891323  87.21557       2.835893  86.89261       3.177933  88.47829       6.283780  93.03851 1.709147  93.37320 3.374497  0.000000       0.000000 
1 1 1 21 29 1  o 65.45436 1.101037  43.85455       1.282675  44.87545       1.512907  41.24493       2.418854  66.90666 1.130610  64.00206 1.889669  2.904602       2.202074 
1 1 1 21 29 2  o 10.97352 2.607280  1.105183       0.7277278 0.3013584      1.097280  1.736372       0.9723356 9.110606 3.746387  12.83644 3.627151  -3.725830      5.214561 
1 1 1 21 29 3  o 25.25805 1.550148  6.529886       0.7683577 7.904100       1.081081  5.127135       1.092248  28.00787 1.929960  22.50822 2.426332  5.499641       3.100295 
1 1 1 21 29 4  o 30.63562 1.693630  10.02794       0.9152787 10.72433       1.089401  8.356614       1.687687  32.64485 1.668564  28.62638 2.947782  4.018467       3.387259 
1 1 1 21 29 5  o 17.18406 2.311215  3.171348       0.7483069 3.442031       0.9528658 2.735781       1.208727  18.40908 2.588032  15.95903 3.830008  2.450046       4.622431 
1 1 1 21 29 6  o 32.32657 1.436534  10.86495       0.8805275 11.58562       1.106291  9.619265       1.454476  33.89997 1.631699  30.75317 2.364758  3.146797       2.873069 
1 1 1 21 29 7  o 63.77748 1.199183  41.16797       1.493016  41.46855       1.918055  40.70585       2.378297  64.14457 1.495103  63.41040 1.875321  0.7341690      2.398366 
1 1 1 21 29 8  o 26.95120 2.027969  7.573964       1.082762  8.438261       1.499491  6.632342       1.565130  28.64567 2.617308  25.25673 3.098442  3.388943       4.055939 
1 1 1 21 29 9  o 19.27333 4.613718  4.584749       2.332795  0.3724043      4.526155  6.108485       2.722214  15.89480 7.063930  22.65187 5.936873  -6.757060      9.227436 
1 1 1 21 29 10 o 15.19695 4.175570  0.6477906      2.388968  -6.281393      3.801656  5.169702       3.071092  10.37187 5.108066  20.02202 6.606753  -9.650150      8.351139 
1 1 1 21 29 11 o 17.42374 4.041942  2.226064       2.190345  -3.073022      2.976885  8.481362       3.234339  10.05618 4.861000  24.79130 6.459090  -14.73512      8.083883 
1 1 1 21 29 12 o 13.99990 4.228285  1.989287       2.096910  1.603871       2.900155  2.411493       3.035424  13.48143 5.838137  14.51836 6.117983  -1.036932      8.456570 
1 1 1 21 30 0  o 54.24315 2.052145  29.95111       1.364169  29.95444       1.444828  29.92384       4.140780  54.63040 1.324093  53.85590 3.884840  0.000000       0.000000 
1 1 1 21 30 1  o 54.11824 0.8584949 29.65203       0.9205822 32.41405       1.261047  26.50067       1.346999  56.85569 1.108989  51.38079 1.310800  5.474899       1.716990 
1 1 1 21 30 2  o 39.33709 1.151701  15.58549       0.9050243 14.91430       1.290649  16.23477       1.269411  38.49591 1.676345  40.17826 1.579723  -1.682350      2.303402 
1 1 1 21 30 3  o 30.17962 1.317738  9.057183       0.7898532 7.869308       1.051946  10.59238       1.195889  27.93922 1.882562  32.42001 1.844369  -4.480785      2.635476 
1 1 1 21 30 4  o 26.40928 1.780247  6.895919       0.8464021 6.662420       0.9919646 7.521032       1.623052  25.69328 1.930397  27.12527 2.991771  -1.431986      3.560495 
1 1 1 21 30 5  o 46.22496 1.158159  21.37021       1.038007  20.83432       1.308199  22.28102       1.705510  45.49436 1.437760  46.95556 1.816089  -1.461197      2.316319 
1 1 1 21 30 6  o 20.93752 2.226028  4.500851       0.9281807 4.004267       1.254971  5.100512       1.379081  19.66278 3.191234  22.21226 3.104324  -2.549482      4.452056 
1 1 1 21 30 7  o 35.00785 1.572259  12.36394       1.094601  14.22545       1.645750  10.88722       1.465825  37.35128 2.203070  32.66442 2.243765  4.686863       3.144519 
1 1 1 21 30 8  o 11.37909 3.485642  0.2692086      1.321246  0.3684371      1.536116  -0.1293100E-01 2.590227  10.38784 4.363597  12.37035 5.436709  -1.982507      6.971283 
1 1 1 21 30 9  o 17.15322 4.482286  3.296431       2.130177  1.549653       3.357648  4.473109       2.755784  15.18486 6.418394  19.12158 6.258416  -3.936726      8.964572 
1 1 1 21 30 10 o 12.96807 4.042161  0.5097063      2.039472  0.6074371      2.937969  0.4188104      2.833371  13.14876 5.784421  12.78738 5.647719  0.3613739      8.084322 
1 1 1 21 30 11 o 15.03859 6.078341  0.000000       0.000000  ?              ?         2.825191       2.834317  ?        ?         15.03859 6.078341  ?              ?        
1 1 1 21 30 12 o 19.65094 4.422973  5.815169       2.011960  4.504686       2.849791  7.117498       2.840911  17.25916 6.318678  22.04272 6.190722  -4.783560      8.845945 
1 1 1 21 31 0  o 99.00777 1.956949  101.3540       3.226526  103.2663       3.684935  95.07050       6.679647  101.3740 1.818803  96.64153 3.465625  0.000000       0.000000 
1 1 1 21 31 1  o 69.63306 0.9331757 48.95547       1.284519  50.61765       1.709086  46.79762       1.947307  71.02325 1.203188  68.24288 1.426747  2.780365       1.866351 
1 1 1 21 31 2  o 46.20921 1.046659  21.46956       0.9671778 20.98461       1.361136  21.96412       1.374555  45.68054 1.489843  46.73789 1.470493  -1.057354      2.093318 
1 1 1 21 31 3  o 37.91247 1.177737  14.47027       0.8923006 13.99450       1.232047  14.99512       1.294042  37.26021 1.653301  38.56472 1.677753  -1.304512      2.355474 
1 1 1 21 31 4  o 12.41010 2.730892  1.584841       0.7535319 1.257468       1.012415  1.991438       1.128287  11.23543 3.793335  13.58478 3.929592  -2.349346      5.461784 
1 1 1 21 31 5  o 13.10728 2.904284  1.804557       0.8579774 1.408758       1.200054  2.218416       1.227126  11.94133 4.126302  14.27322 4.088165  -2.331896      5.808568 
1 1 1 21 31 6  o 15.98524 2.763101  2.709781       0.9071960 1.617304       1.209385  4.115506       1.371857  12.47722 4.145947  19.49326 3.653769  -7.016038      5.526201 
1 1 1 21 31 7  o 11.68550 4.263179  1.273299       1.296278  1.273299       1.296278  ?              ?         11.68550 4.263179  ?        ?         ?              ?        
1 1 1 21 31 8  o 25.40453 4.053463  8.863414       2.050318  4.050159       3.712453  10.97585       2.459423  18.77377 7.140538  32.03528 3.838616  -13.26151      8.106927 
1 1 1 21 31 9  f 11.91448 3.794151  -0.5566624     1.988481  -3.218460      3.300914  0.9594625      2.491232  10.86626 5.221501  12.96269 5.506200  -2.096437      7.588301 
1 1 1 21 31 10 o 16.62449 6.187654  3.609459       2.749632  3.609459       2.749632  ?              ?         16.62449 6.187654  ?        ?         ?              ?        
1 1 1 21 31 11 o 12.08481 3.831782  0.3975090      1.918345  0.7207635      2.796470  0.1101813      2.636493  12.50731 5.556220  11.66232 5.278129  0.8449841      7.663564 
1 1 1 21 32 0  o 47.88427 2.492107  26.00374       1.276952  26.50412       1.340935  21.13261       4.183833  51.35992 1.307307  44.40863 4.809713  0.000000       0.000000 
1 1 1 21 32 1  o 27.12993 1.019372  7.351151       0.5439368 7.092757       0.7023796 7.738300       0.8597453 26.55414 1.322543  27.70572 1.551566  -1.151583      2.038744 
1 1 1 21 32 2  o 31.41279 1.259508  9.951122       0.7900931 10.41430       1.157012  9.546413       1.081525  32.09190 1.802654  30.73367 1.759511  1.358234       2.519016 
1 1 1 21 32 3  o 69.27618 1.275273  48.66395       1.752774  47.47189       2.632815  49.61284       2.348988  68.45898 1.922914  70.09337 1.675614  -1.634384      2.550545 
1 1 1 21 32 4  o 55.45813 1.288986  31.15776       1.409440  31.03641       2.181366  31.24472       1.846678  55.30704 1.972051  55.60921 1.660407  -0.3021774     2.577971 
1 1 1 21 32 5  o 15.91222 2.795041  2.839019       0.8927208 2.271998       1.329279  3.304867       1.204866  14.38444 4.295509  17.43999 3.577376  -3.055552      5.590082 
1 1 1 21 32 6  o 44.57922 1.764669  20.33133       1.468509  20.20844       1.781492  20.59187       2.593930  44.57642 1.998245  44.58203 2.909166  -0.5603790E-02 3.529338 
1 1 1 21 32 7  o 20.85203 4.238399  5.498597       1.915685  3.638248       3.277331  6.464111       2.361036  18.03460 6.746832  23.66946 5.131896  -5.634869      8.476798 
1 1 1 21 32 8  o 10.80978 3.524214  -1.460671      1.870962  -6.362404      3.566335  0.4006927      2.197672  9.865386 4.879824  11.75418 5.086026  -1.888793      7.048428 
1 1 1 21 32 9  o 15.42696 4.170088  2.663889       1.928949  0.7198806      2.819060  4.375419       2.645133  12.82771 5.653619  18.02620 6.131487  -5.198489      8.340177 
1 1 1 21 32 10 o 14.75304 4.227572  2.608143       2.031128  0.8365273      2.792515  4.598192       2.959665  12.30806 5.506821  17.19803 6.415948  -4.889967      8.455144 
1 1 1 21 32 11 o 14.13460 4.014174  0.9399212      1.952065  5.732143       3.114810  -2.159644      2.505034  18.88587 6.636013  9.383324 4.518597  9.502548       8.028349 
1 1 1 21 33 0  o 73.56470 1.947195  59.23950       2.274635  62.45223       2.583008  48.14278       4.800498  78.78188 1.640927  68.34753 3.531803  0.000000       0.000000 
1 1 1 21 33 1  o 45.41991 1.219888  21.18973       1.055315  19.71560       1.753454  22.02696       1.321441  44.07986 1.988951  46.75997 1.413005  -2.680111      2.439777 
1 1 1 21 33 2  f 31.80133 1.407319  10.27817       0.8561128 10.23001       1.434987  10.30479       1.066756  31.67278 2.265332  31.92987 1.670466  -0.2570858     2.814638 
1 1 1 21 33 3  o 42.16155 1.311930  18.17434       1.081130  17.27083       1.696582  18.79208       1.402852  41.20464 2.058727  43.11846 1.626742  -1.913818      2.623861 
1 1 1 21 33 4  o 59.53697 1.285986  35.90384       1.500790  36.15786       2.373024  35.73450       1.937475  59.63081 1.989763  59.44313 1.629688  0.1876793      2.571972 
1 1 1 21 33 5  o 62.52347 2.655478  45.47699       2.865426  31.90354       5.094879  51.75670       3.465445  53.99441 4.717969  71.05253 2.438650  -17.05812      5.310956 
1 1 1 21 33 6  o 15.29924 3.882759  2.441604       1.734514  -2.042769      3.516252  3.883689       1.993997  12.32536 5.763706  18.27312 5.204131  -5.947753      7.765519 
1 1 1 21 33 7  o 29.38643 3.770975  10.87473       1.956392  8.229622       3.392917  12.19221       2.394548  25.09507 6.651494  33.67780 3.555084  -8.582722      7.541949 
1 1 1 21 33 8  o 12.59573 3.802086  0.7110071      1.777296  -0.9322241     2.638996  2.074976       2.404316  11.00945 5.087997  14.18201 5.651170  -3.172562      7.604172 
1 1 1 21 33 9  o 14.29555 4.014096  2.367414       1.756389  1.361426       2.496002  3.354139       2.471990  12.81112 5.478677  15.77998 5.868215  -2.968863      8.028192 
1 1 1 21 33 10 o 14.90859 4.174987  2.850410       1.858338  3.374264       2.681400  2.366242       2.577832  15.67025 6.038383  14.14694 5.767148  1.523314       8.349975 
1 1 1 21 34 0  f 11.83376 4.483904  2.135871       1.259825  2.305314       1.344726  0.9196945      3.602634  12.46288 5.324259  11.20464 7.216220  0.000000       0.000000 
1 1 1 21 34 1  o 39.43372 1.278488  15.35041       0.9173729 16.77611       1.729191  14.79197       1.082227  40.56915 2.131165  38.29829 1.412892  2.270859       2.556976 
1 1 1 21 34 2  o 12.16004 2.882007  1.476007       0.8207063 1.893126       1.274789  1.180740       1.072544  13.27891 4.251097  11.04117 3.892561  2.237734       5.764014 
1 1 1 21 34 3  o 36.08851 3.440331  15.12972       1.614265  13.31290       4.174450  15.44917       1.750441  33.28763 6.502199  38.88938 2.250538  -5.601749      6.880662 
1 1 1 21 34 4  o 26.35193 3.830448  9.480360       1.557282  5.402524       3.609910  10.41275       1.726161  20.93768 7.162916  31.76619 2.716978  -10.82851      7.660897 
1 1 1 21 34 5  o 18.95218 4.040360  3.594532       1.415832  5.956432       3.123209  2.983602       1.588423  21.73731 6.603130  16.16704 4.657972  5.570276       8.080720 
1 1 1 21 34 6  o 11.37304 3.639426  -0.7379880     1.521290  1.200377       3.063101  -1.372656      1.752737  14.14257 6.059336  8.603507 4.033131  5.539061       7.278852 
1 1 1 21 34 7  o 10.28794 3.317028  -0.8214720     1.577946  -3.515554      2.757881  0.4897166      1.923989  9.445934 4.593446  11.12995 4.786538  -1.684012      6.634056 
1 1 1 21 34 8  o 10.32305 3.370034  -0.7145578     1.609458  -1.073362      2.540205  -0.4739156     2.080301  10.51690 4.910577  10.12919 4.616791  0.3877115      6.740068 
1 1 1 21 34 9  o 12.94685 3.712074  1.164237       1.657132  -0.9910356     2.351038  3.292228       2.336110  10.12201 4.725419  15.77169 5.726113  -5.649681      7.424147 
1 1 1 21 35 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 21 35 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 21 35 2  o 23.61621 3.105121  7.591806       1.180783  3.596357       2.337312  8.960928       1.368217  17.64774 5.763684  29.58470 2.312372  -11.93696      6.210243 
1 1 1 21 35 3  o 28.49133 5.317894  9.416239       2.917629  9.416239       2.917629  ?              ?         28.49133 5.317894  ?        ?         ?              ?        
1 1 1 21 35 4  o 20.92826 3.430400  0.000000       0.000000  ?              ?         4.668415       1.435846  ?        ?         20.92826 3.430400  ?              ?        
1 1 1 21 35 5  o 19.49470 3.482163  5.267735       1.514593  1.378613       2.940056  6.672728       1.767123  14.12335 5.989657  24.86604 3.553287  -10.74269      6.964326 
1 1 1 21 35 6  o 18.81928 3.400906  4.772941       1.471593  1.665100       2.522245  6.376871       1.811968  13.66088 5.655794  23.97769 3.778445  -10.31682      6.801813 
1 1 1 21 35 7  o 39.13324 3.070384  0.000000       0.000000  ?              ?         16.55392       2.403081  ?        ?         39.13324 3.070384  ?              ?        
1 1 1 21 35 8  o 18.92584 3.838610  4.440437       1.572351  6.969874       2.512428  2.811924       2.015938  22.96881 5.527844  14.88288 5.327536  8.085930       7.677219 
1 1 1 21 35 9  o 10.41987 3.410754  -0.5257809     1.690616  -0.8768797     2.509871  -0.2341721     2.287373  10.32519 4.837711  10.51454 4.809317  -0.1893530     6.821508 
1 1 1 21 36 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 21 36 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 21 36 2  o 23.52091 4.758918  6.418980       2.160440  6.418980       2.160440  ?              ?         23.52091 4.758918  ?        ?         ?              ?        
1 1 1 21 36 3  o 13.42751 5.635683  1.230231       2.558681  1.230231       2.558681  ?              ?         13.42751 5.635683  ?        ?         ?              ?        
1 1 1 21 36 4  o 12.99210 3.142828  1.721021       1.277383  -3.571710      2.725022  3.211551       1.446107  9.395906 4.568137  16.58830 4.317591  -7.192396      6.285655 
1 1 1 21 36 5  o 9.623796 3.109462  -0.4936141     1.257664  -0.4288018     2.208317  -0.5247269     1.530038  10.51534 4.783111  8.732254 3.974525  1.783086       6.218923 
1 1 1 21 36 6  o 13.27747 5.506530  1.739079       2.397310  1.739079       2.397310  ?              ?         13.27747 5.506530  ?        ?         ?              ?        
1 1 1 21 36 7  o 12.80651 3.637650  1.602717       1.503980  0.1046776      2.458105  2.499069       1.901420  11.36315 5.122006  14.24988 5.166725  -2.886732      7.275300 
1 1 1 21 36 8  o 16.45962 4.029696  3.716911       1.645530  5.090419       2.470649  2.621866       2.206029  18.69374 5.911458  14.22550 5.477997  4.468245       8.059391 
1 1 1 21 37 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 21 37 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 21 37 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 21 37 3  o 10.65348 4.766913  -0.7948740E-01 2.092882  -0.7948740E-01 2.092882  ?              ?         10.65348 4.766913  ?        ?         ?              ?        
1 1 1 21 37 4  o 13.49526 5.562867  1.702615       2.425113  1.702615       2.425113  ?              ?         13.49526 5.562867  ?        ?         ?              ?        
1 1 1 21 37 5  o 13.27645 3.453849  2.191384       1.278124  0.8942366      2.165676  2.884656       1.583255  11.58878 5.032124  14.96411 4.732233  -3.375329      6.907698 
1 1 1 21 37 6  o 13.11718 3.625509  1.890051       1.419060  0.8612532      2.354588  2.476882       1.778306  12.05525 5.241031  14.17912 5.010873  -2.123874      7.251017 
1 1 1 21 37 7  o 9.580124 3.167173  -0.9035385     1.506639  -1.654323      2.382914  -0.4035112     1.944677  9.486056 4.528661  9.674191 4.428901  -0.1881342     6.334346 
1 1 1 21 38 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 21 38 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 21 38 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 21 38 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 21 38 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 21 38 5  o 15.10449 5.789096  3.041113       2.455563  3.041113       2.455563  ?              ?         15.10449 5.789096  ?        ?         ?              ?        
1 1 1 21 38 6  f 16.40849 3.084235  3.920037       1.256456  0.4005084      2.458833  5.163823       1.461705  11.41974 5.136480  21.39723 3.415639  -9.977489      6.168470 
1 1 1 21 39 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 21 39 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 21 39 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 21 39 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 21 39 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 21 40 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 21 40 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 21 40 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 22 0  0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 22 0  1  o 104.5447 1.769454  109.3008       3.541523  108.5843       4.411818  110.5993       5.938814  104.1028 2.120934  104.9866 2.832932  0.000000       0.000000 
1 1 1 22 0  2  o 10.52133 4.687077  0.6656232      1.857795  1.074700       3.404738  0.4921903      2.216904  11.79979 7.346614  9.242875 5.822545  0.000000       0.000000 
1 1 1 22 0  3  o 56.33445 1.849050  34.82047       1.636271  27.37750       3.467803  36.95216       1.855854  51.95031 3.366574  60.71859 1.530398  0.000000       0.000000 
1 1 1 22 0  4  o 104.9847 1.989958  110.1928       3.758040  111.6095       7.080384  109.6372       4.434175  105.3710 3.367299  104.5984 2.121563  0.000000       0.000000 
1 1 1 22 0  5  f 89.42659 1.428601  79.98225       2.546386  77.70250       3.466496  82.65413       3.752785  88.04855 1.970710  90.80463 2.068794  0.000000       0.000000 
1 1 1 22 0  6  o 50.38081 1.248395  25.49643       1.254398  25.28228       1.781603  25.70697       1.766466  50.16833 1.780528  50.59329 1.750337  0.000000       0.000000 
1 1 1 22 0  7  o 47.26363 1.272556  22.27415       1.192080  25.92532       1.768300  19.23252       1.613962  50.80820 1.744677  43.71906 1.853023  0.000000       0.000000 
1 1 1 22 0  8  o 42.03138 3.544731  16.48692       1.559614  16.14785       1.622234  20.62615       5.668050  40.00505 2.038770  44.05772 6.789985  0.000000       0.000000 
1 1 1 22 0  9  o 52.73430 1.413171  27.55813       1.441260  26.37789       1.811391  29.59453       2.379350  51.24249 1.772109  54.22611 2.201781  0.000000       0.000000 
1 1 1 22 0  10 o 18.38554 3.279893  4.745400       1.017182  6.056927       1.267927  2.377100       1.703820  24.13973 2.683791  12.63135 5.985655  0.000000       0.000000 
1 1 1 22 0  11 o 27.92857 3.080120  9.612537       1.267095  11.45281       1.551594  5.928091       2.195449  33.54509 2.335570  22.31206 5.700322  0.000000       0.000000 
1 1 1 22 0  12 o 30.18522 2.350407  9.072184       1.141552  8.743395       1.282085  10.33013       2.507776  29.25691 2.216292  31.11354 4.145564  0.000000       0.000000 
1 1 1 22 0  13 o 34.33904 3.071671  13.89526       1.391106  14.69566       1.546542  10.50310       3.183805  38.09602 2.042167  30.58205 5.793981  0.000000       0.000000 
1 1 1 22 0  14 o 25.53427 4.200768  8.239918       1.313199  8.484837       1.434168  6.969065       3.266904  28.68127 2.537900  22.38726 8.009048  0.000000       0.000000 
1 1 1 22 0  15 o 29.69099 7.452929  11.04342       3.823396  11.04342       3.823396  11.04342       3.823396  29.69099 7.452929  29.69099 7.452929  0.000000       0.000000 
1 1 1 22 0  16 o 85.29462 2.658240  74.19491       4.524981  74.19491       4.524981  74.19491       4.524981  85.29462 2.658240  85.29462 2.658240  0.000000       0.000000 
1 1 1 22 0  17 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 22 0  18 o 10.96660 4.517624  2.163609       1.587504  2.333248       1.920181  1.797245       2.821861  11.34314 6.137363  10.59007 6.630873  0.000000       0.000000 
1 1 1 22 1  0  f 48.82174 2.439031  24.03522       2.368917  24.03522       2.368917  24.03522       2.368917  48.82174 2.439031  48.82174 2.439031  0.000000       0.000000 
1 1 1 22 1  1  o 35.87630 1.079747  13.04328       0.7512001 13.60056       0.9635695 12.17974       1.199471  36.86914 1.306742  34.88345 1.719255  1.985695       2.159494 
1 1 1 22 1  2  o 41.28243 1.028854  16.97228       0.8454093 16.27394       1.132261  17.85210       1.270890  40.32833 1.403804  42.23653 1.504491  -1.908203      2.057707 
1 1 1 22 1  3  o 151.2820 1.567578  229.5968       4.707962  232.2744       6.307544  226.2287       7.074370  152.2954 2.070826  150.2686 2.353908  2.026749       3.135156 
1 1 1 22 1  4  o 111.1714 1.263204  124.0467       2.794804  127.1376       3.796798  120.3913       4.128960  112.6941 1.684559  109.6486 1.882815  3.045532       2.526407 
1 1 1 22 1  5  o 86.11333 0.9906722 74.21315       1.706193  73.90524       2.409052  74.52306       2.416810  85.93407 1.401686  86.29258 1.400358  -0.3585052     1.981344 
1 1 1 22 1  6  o 18.45765 1.567639  3.416621       0.5781583 3.463303       0.8037441 3.366567       0.8322812 18.58942 2.161832  18.32588 2.270781  0.2635441      3.135278 
1 1 1 22 1  7  o 84.03648 0.9914839 70.68917       1.666405  70.91354       2.361891  70.46678       2.351450  84.16920 1.403061  83.90376 1.401278  0.2654495      1.982968 
1 1 1 22 1  8  f 61.93036 0.9634626 38.38247       1.192471  38.06166       1.651873  38.73159       1.723206  61.66137 1.339471  62.19936 1.385228  -0.5379944     1.926925 
1 1 1 22 1  9  f 50.24017 0.9939899 25.18469       0.9968843 26.74643       1.465557  23.83986       1.359972  51.68416 1.417800  48.79618 1.393523  2.887985       1.987980 
1 1 1 22 1  10 o 13.74629 2.614930  2.172660       0.8561887 -0.3474886     1.667838  3.074445       0.9976821 10.01523 4.382339  17.47735 2.854215  -7.462111      5.229860 
1 1 1 22 1  11 o 22.92130 4.003510  6.936195       1.138660  7.260466       1.175607  2.019202       4.577809  26.86593 2.187915  18.97666 7.702300  7.889265       8.007021 
1 1 1 22 1  12 o 30.13961 1.464123  9.132912       0.8801503 9.439301       1.301831  8.874953       1.194522  30.59761 2.127341  29.68162 2.012225  0.9159851      2.928246 
1 1 1 22 1  13 o 9.263341 2.605954  0.2887987      0.7756835 -0.5029551     1.116902  1.026483       1.078091  7.707549 3.464586  10.81913 3.893666  -3.111584      5.211909 
1 1 1 22 1  14 o 21.52465 1.938224  4.701750       0.8304859 5.385617       1.216748  4.105282       1.136340  22.99733 2.645411  20.05197 2.833488  2.945362       3.876448 
1 1 1 22 1  15 o 21.23539 2.286598  4.708765       0.9679270 4.323361       1.377445  5.084702       1.360424  20.33362 3.387112  22.13716 3.072716  -1.803539      4.573195 
1 1 1 22 1  16 o 12.87451 3.206131  1.684701       1.033013  1.379725       1.467278  1.984433       1.454606  12.16195 4.521384  13.58706 4.546887  -1.425110      6.412262 
1 1 1 22 1  17 o 12.94334 3.229819  1.860224       1.058661  1.362933       1.485811  2.373022       1.508799  11.75336 4.503605  14.13332 4.630816  -2.379963      6.459638 
1 1 1 22 1  18 o 25.82958 3.382745  7.490265       1.747497  7.490265       1.747497  ?              ?         25.82958 3.382745  ?        ?         ?              ?        
1 1 1 22 2  0  o 15.57225 3.302647  2.729556       0.9041949 2.729556       0.9041949 2.729556       0.9041949 15.57225 3.302647  15.57225 3.302647  0.000000       0.000000 
1 1 1 22 2  1  o 80.47495 1.065432  64.81002       1.706067  64.82657       2.299745  64.78977       2.544220  80.48925 1.428604  80.46063 1.581034  0.2861786E-01  2.130863 
1 1 1 22 2  2  o 119.1043 1.382654  141.7803       3.290647  148.5677       4.775257  135.6427       4.540937  121.8136 1.960067  116.3950 1.950659  5.418633       2.765309 
1 1 1 22 2  3  o 127.8121 1.404559  163.1826       3.529426  165.7188       5.544124  161.4544       4.576605  128.6299 2.155068  126.9943 1.801893  1.635551       2.809117 
1 1 1 22 2  4  o 155.3028 1.735047  240.9359       5.374045  252.1633       7.965659  231.5567       7.280560  158.6037 2.511183  152.0018 2.394892  6.601913       3.470093 
1 1 1 22 2  5  o 101.1047 1.285960  102.3460       2.600099  100.4558       3.656612  104.2792       3.697927  100.1600 1.825385  102.0493 1.811833  -1.889290      2.571920 
1 1 1 22 2  6  o 116.5446 1.186180  135.9980       2.764691  137.0239       3.936307  134.9991       3.883945  116.9779 1.682500  116.1113 1.672509  0.8665771      2.372360 
1 1 1 22 2  7  o 80.39284 0.9927527 64.66320       1.595620  63.66042       2.220663  65.73354       2.294228  79.74942 1.392276  81.03625 1.415557  -1.286827      1.985505 
1 1 1 22 2  8  o 34.81815 1.057098  12.11850       0.7354491 12.82647       1.064019  11.47083       1.017691  35.79049 1.486455  33.84581 1.503423  1.944675       2.114197 
1 1 1 22 2  9  o 58.79558 1.244673  35.20985       1.362429  33.04022       2.377827  36.27026       1.662361  57.40270 2.071181  60.18846 1.380963  -2.785763      2.489347 
1 1 1 22 2  10 o 22.19151 1.686363  4.895192       0.7409622 5.300826       1.147887  4.605446       0.9701514 22.96645 2.499052  21.41658 2.264954  1.549875       3.372725 
1 1 1 22 2  11 o 44.57040 1.146113  19.92370       1.021506  20.33407       1.458888  19.52900       1.430777  45.02057 1.620246  44.12023 1.621452  0.9003372      2.292227 
1 1 1 22 2  12 o 33.01691 1.327292  10.97338       0.8761204 10.93295       1.255361  11.01178       1.223304  32.95443 1.904692  33.07938 1.849043  -0.1249580     2.654583 
1 1 1 22 2  13 o 14.57594 2.603726  2.254372       0.7841858 1.444918       1.100847  3.088275       1.117349  12.04858 3.955537  17.10330 3.386929  -5.054716      5.207452 
1 1 1 22 2  14 o 24.03845 1.893479  5.972816       0.8948290 5.301567       1.346197  6.504173       1.197733  22.76158 2.957170  25.31531 2.365628  -2.553732      3.786958 
1 1 1 22 2  15 o 27.07209 1.911644  7.578350       1.027004  7.214758       1.527594  7.878235       1.387323  26.42157 2.890808  27.72261 2.502151  -1.301037      3.823288 
1 1 1 22 2  16 o 68.38562 2.264403  50.30214       2.613691  51.48493       3.010795  46.68446       5.265530  70.97559 2.121007  65.79565 4.001427  5.179939       4.528807 
1 1 1 22 2  17 o 24.47785 3.267633  0.000000       0.000000  ?              ?         6.510149       1.599693  ?        ?         24.47785 3.267633  ?              ?        
1 1 1 22 2  18 o 19.72643 3.803838  5.659989       1.513556  4.271160       3.353228  6.015345       1.696173  16.55843 6.644897  22.89444 3.704334  -6.336012      7.607677 
1 1 1 22 3  0  o 137.8216 1.863309  190.1552       5.133981  190.1552       5.133981  190.1552       5.133981  137.8216 1.863309  137.8216 1.863309  0.000000       0.000000 
1 1 1 22 3  1  o 72.61082 1.308334  48.34093       1.696778  43.59888       1.954616  62.84238       3.418094  66.00662 1.480621  79.21503 2.157478  -13.20841      2.616668 
1 1 1 22 3  2  o 169.6681 1.852673  287.6155       6.269658  300.0913       9.284491  277.1576       8.500554  173.0308 2.682902  166.3055 2.555705  6.725311       3.705346 
1 1 1 22 3  3  o 80.51604 1.451339  65.21565       2.288806  66.42184       2.966639  63.44186       3.597557  81.45252 1.821084  79.57956 2.260353  1.872963       2.902678 
1 1 1 22 3  4  o 57.65405 0.9865667 33.52182       1.070257  34.03839       1.313320  32.50050       1.846653  58.32803 1.125805  56.98007 1.620438  1.347961       1.973133 
1 1 1 22 3  5  o 44.65141 0.9941337 19.74238       0.8555331 19.19000       1.067900  20.73218       1.429504  43.79311 1.219256  45.50970 1.570549  -1.716599      1.988267 
1 1 1 22 3  6  o 58.10035 1.089647  33.95209       1.219808  33.20552       2.004769  34.39096       1.537076  57.58155 1.740809  58.61916 1.311069  -1.037609      2.179293 
1 1 1 22 3  7  o 60.63070 1.082364  36.69739       1.244005  37.13347       2.137558  36.47405       1.529753  60.89136 1.755223  60.37004 1.266980  0.5213127      2.164728 
1 1 1 22 3  8  o 23.64051 1.770218  5.680127       0.7597802 5.440245       1.393821  5.781540       0.9062619 23.26181 2.995943  24.01921 1.886535  -0.7574005     3.540437 
1 1 1 22 3  9  o 40.95558 1.055280  16.73395       0.8626012 17.80941       1.270733  15.81486       1.174721  42.17081 1.506650  39.74035 1.477995  2.430466       2.110560 
1 1 1 22 3  10 o 41.77894 1.176840  17.64235       0.9748115 19.21315       1.335882  15.85327       1.425678  43.79240 1.525245  39.76549 1.792607  4.026909       2.353680 
1 1 1 22 3  11 o 83.32799 1.339267  70.16444       2.125894  68.32683       3.579103  71.16617       2.642554  82.42264 2.171190  84.23333 1.568592  -1.810692      2.678534 
1 1 1 22 3  12 o 43.16235 1.623494  18.86935       1.270350  18.94410       1.508831  18.68735       2.354394  43.40072 1.738256  42.92397 2.742517  0.4767494      3.246988 
1 1 1 22 3  13 o 18.72796 2.253859  3.562250       0.8202459 4.160285       1.267083  3.130857       1.076165  20.20389 3.135741  17.25204 3.238311  2.951843       4.507719 
1 1 1 22 3  14 o 24.54392 1.796131  6.157834       0.8755884 5.862548       1.297845  6.404505       1.186210  23.97249 2.706946  25.11536 2.361523  -1.142874      3.592262 
1 1 1 22 3  15 o 38.29240 1.532310  14.93444       1.167679  15.01739       1.741819  14.86674       1.573650  38.35390 2.270720  38.23090 2.058087  0.1229973      3.064619 
1 1 1 22 3  16 o 15.06133 3.194815  2.519899       1.061827  1.841296       1.474410  3.251074       1.530457  13.22650 4.573402  16.89617 4.462215  -3.669663      6.389630 
1 1 1 22 3  17 o 12.84485 3.240849  1.833058       1.078667  2.343182       1.445482  1.192014       1.620388  14.06729 4.529111  11.62241 4.636762  2.444875       6.481699 
1 1 1 22 3  18 o 8.851533 2.833867  -0.3121620     1.087904  0.1117258      1.525267  -0.7511191     1.552142  9.361561 4.138034  8.341505 3.872968  1.020056       5.667734 
1 1 1 22 4  0  o 28.92669 1.605605  8.448009       0.9228901 8.448009       0.9228901 8.448009       0.9228901 28.92669 1.605605  28.92669 1.605605  0.000000       0.000000 
1 1 1 22 4  1  o 118.5396 1.288985  140.7071       3.030913  140.9957       4.038662  140.3350       4.586044  118.6869 1.701394  118.3923 1.936799  0.2945175      2.577971 
1 1 1 22 4  2  o 135.2304 1.354147  184.2670       3.573483  188.7043       4.606854  177.5639       5.662165  137.3063 1.677583  133.1545 2.126164  4.151871       2.708294 
1 1 1 22 4  3  f 50.24570 1.045248  25.36236       1.045779  26.60068       1.436452  23.96581       1.525467  51.55787 1.393048  48.93354 1.558713  2.624332       2.090495 
1 1 1 22 4  4  o 75.86550 1.091200  57.35485       1.492347  57.02449       1.760567  58.19811       2.812812  75.49436 1.166025  76.23664 1.844790  -0.7422791     2.182399 
1 1 1 22 4  5  o 53.43448 1.041600  28.77555       1.082364  29.46052       1.386989  27.70878       1.730901  54.25924 1.278113  52.60973 1.645039  1.649506       2.083201 
1 1 1 22 4  6  o 112.0053 1.159471  125.6074       2.596852  124.9555       3.633475  126.2880       3.712816  111.7095 1.626305  112.3011 1.653064  -0.5915833     2.318941 
1 1 1 22 4  7  o 40.26184 1.337000  16.23802       1.076402  16.25622       1.537548  16.22053       1.507425  40.28331 1.908418  40.24038 1.873025  0.4293823E-01  2.674001 
1 1 1 22 4  8  o 98.23125 1.315501  96.76296       2.562010  96.15929       3.881429  97.22906       3.410532  97.94592 1.981415  98.51657 1.730944  -0.5706558     2.631002 
1 1 1 22 4  9  o 125.4212 1.438120  157.9541       3.560909  159.2198       4.685682  156.2236       5.478530  126.0440 1.858749  124.7985 2.194951  1.245514       2.876240 
1 1 1 22 4  10 o 40.32019 1.097711  16.32313       0.8827081 15.73093       1.283199  16.85508       1.216172  39.62113 1.619336  41.01926 1.482440  -1.398132      2.195422 
1 1 1 22 4  11 o 9.615341 2.716134  0.4560337      0.7744947 0.6749516      1.235395  0.3142786      0.9941106 10.41737 4.081145  8.813317 3.585218  1.604049       5.432268 
1 1 1 22 4  12 o 28.48365 1.455250  8.118221       0.8200390 8.582215       1.270072  7.786504       1.073881  29.16262 2.177568  27.80468 1.931115  1.357937       2.910500 
1 1 1 22 4  13 o 32.65392 1.436073  10.79445       0.9318146 10.29976       1.379761  11.20926       1.263473  31.94594 2.159525  33.36191 1.893587  -1.415966      2.872146 
1 1 1 22 4  14 o 15.94593 2.606248  2.700212       0.8172788 3.379879       1.219765  2.146498       1.100958  17.77682 3.556425  14.11504 3.810769  3.661787       5.212497 
1 1 1 22 4  15 o 25.94754 1.981541  7.031451       1.009550  6.436038       1.541073  7.479066       1.336185  24.88431 3.096475  27.01078 2.473431  -2.126471      3.963082 
1 1 1 22 4  16 o 51.84590 1.505649  27.49261       1.558914  27.82690       2.272915  27.19568       2.142164  52.11429 2.180703  51.57752 2.076646  0.5367699      3.011299 
1 1 1 22 4  17 o 9.443529 2.938833  0.4389897E-02  1.080330  0.1932943      1.508987  -0.1942472     1.547372  9.674161 4.200603  9.212897 4.111193  0.4612637      5.877667 
1 1 1 22 4  18 o 12.08856 3.389714  0.8720381      1.258539  -0.4115768     1.560570  3.259872       2.128472  8.755703 3.992900  15.42141 5.478812  -6.665706      6.779427 
1 1 1 22 5  0  o 42.59643 1.653458  18.23436       1.404014  18.23436       1.404014  18.23436       1.404014  42.59643 1.653458  42.59643 1.653458  0.000000       0.000000 
1 1 1 22 5  1  o 96.83871 1.823484  93.87832       3.531678  93.87832       3.531678  ?              ?         96.83871 1.823484  ?        ?         ?              ?        
1 1 1 22 5  2  o 40.08984 1.589137  16.87150       1.213940  12.58819       1.861765  20.03939       1.601108  35.43852 2.626752  44.74117 1.789301  -9.302647      3.178274 
1 1 1 22 5  3  o 172.3781 1.880080  297.7491       6.478862  303.6149       9.331136  292.2890       9.002677  174.0126 2.681167  170.7437 2.636313  3.268936       3.760160 
1 1 1 22 5  4  o 106.2413 1.363756  112.6929       2.725665  112.0260       3.325989  114.0568       4.756236  105.7904 1.571971  106.6921 2.228953  -0.9017181     2.727513 
1 1 1 22 5  5  o 94.40129 1.263484  89.23800       2.385424  89.52185       3.364214  88.95100       3.382863  94.55282 1.779013  94.24976 1.794627  0.3030624      2.526969 
1 1 1 22 5  6  o 48.60983 1.033059  23.25311       0.9546561 22.41221       1.169608  24.93149       1.652388  47.32310 1.235769  49.89655 1.655814  -2.573444      2.066118 
1 1 1 22 5  7  o 21.31886 2.044049  4.945343       0.7688860 5.567807       0.9515545 3.774403       1.305101  23.57278 2.018333  19.06493 3.555118  4.507843       4.088097 
1 1 1 22 5  8  o 18.55811 2.037857  3.444381       0.7209898 2.521880       0.9549158 4.667579       1.099588  15.55299 3.179708  21.56323 2.549684  -6.010232      4.075713 
1 1 1 22 5  9  o 11.51394 2.734419  1.237238       0.7092661 1.244217       1.263046  1.234024       0.8571798 11.91494 4.221747  11.11293 3.476354  0.8020077      5.468837 
1 1 1 22 5  10 o 20.21214 1.839566  4.054955       0.7368443 4.917990       1.107554  3.369639       0.9869527 22.12100 2.503399  18.30328 2.696109  3.817717       3.679132 
1 1 1 22 5  11 o 106.3933 1.385968  113.6712       2.901760  113.4771       3.779101  113.9502       4.529493  106.3258 1.777133  106.4609 2.127304  -0.1350861     2.771935 
1 1 1 22 5  12 o 28.31919 1.498998  8.135347       0.8249729 7.884963       1.323158  8.294581       1.055178  27.93067 2.368648  28.70771 1.837795  -0.7770405     2.997996 
1 1 1 22 5  13 o 11.21322 3.391035  0.1643393      1.160606  0.8137529E-01  1.322123  0.4430236      2.423166  9.437849 4.010169  12.98860 5.469462  -3.550752      6.782070 
1 1 1 22 5  14 o 12.54029 2.951707  1.598680       0.8766106 1.225936       1.320671  1.892240       1.172027  11.74068 4.301165  13.33991 4.043549  -1.599230      5.903415 
1 1 1 22 5  15 o 9.495359 2.740757  0.4294076      0.8339524 0.5169232E-01  1.240576  0.7408198      1.126442  8.960355 3.848169  10.03036 3.903663  -1.070010      5.481513 
1 1 1 22 5  16 o 27.53910 2.023650  7.932702       1.112280  7.556003       1.596562  8.287957       1.550454  26.85690 2.972350  28.22129 2.746958  -1.364393      4.047301 
1 1 1 22 5  17 o 11.49491 3.575585  0.1960506      1.091833  2.267395       3.027975  -0.1135133     1.170581  14.78360 6.163409  8.206223 3.626518  6.577373       7.151171 
1 1 1 22 5  18 o 11.70097 3.252615  1.285738       1.170211  2.272220       1.664980  0.3227214      1.645058  13.48167 4.840075  9.920276 4.346459  3.561397       6.505231 
1 1 1 22 6  0  o 17.05891 3.868356  3.326319       1.148772  3.326319       1.148772  3.326319       1.148772  17.05891 3.868356  17.05891 3.868356  0.000000       0.000000 
1 1 1 22 6  1  o 62.41640 1.375642  39.18263       1.493534  39.36446       1.730476  38.65167       2.957074  62.72115 1.379499  62.11166 2.380450  0.6094933      2.751284 
1 1 1 22 6  2  o 27.33754 1.332371  7.651688       0.6833199 8.003405       0.8433452 6.979474       1.165905  28.27916 1.491107  26.39591 2.208496  1.883247       2.664743 
1 1 1 22 6  3  o 114.8188 1.307024  130.2535       2.923431  139.5586       4.773113  124.6674       3.698266  118.0421 2.021785  111.5956 1.656995  6.446510       2.614048 
1 1 1 22 6  4  o 163.5630 1.804189  268.2251       5.901949  267.2614       8.335668  269.1938       8.357610  163.2682 2.552753  163.8577 2.550264  -0.5895844     3.608379 
1 1 1 22 6  5  o 93.67946 1.154180  88.08390       2.141891  89.55564       2.852795  86.18235       3.242712  94.58665 1.508033  92.77227 1.747673  1.814377       2.308359 
1 1 1 22 6  6  f 98.90683 1.209675  97.20047       2.323607  94.84432       2.935747  101.1518       3.801807  97.33141 1.508119  100.4823 1.891780  -3.150848      2.419350 
1 1 1 22 6  7  o 67.64607 1.154183  45.35288       1.460756  44.52251       1.768062  47.13859       2.592792  66.69588 1.325466  68.59628 1.889893  -1.900398      2.308366 
1 1 1 22 6  8  o 31.63186 1.478020  10.07129       0.8724722 10.14389       1.060251  9.919017       1.535509  31.82378 1.665815  31.43994 2.441973  0.3838387      2.956040 
1 1 1 22 6  9  o 49.88097 0.9845427 24.92631       0.9787183 24.74339       1.443466  25.08197       1.331533  49.70875 1.451923  50.05320 1.330118  -0.3444443     1.969085 
1 1 1 22 6  10 o 18.44775 1.899653  3.413533       0.6994571 3.584801       1.030116  3.267019       0.9527691 18.87399 2.728929  18.02151 2.643421  0.8524799      3.799307 
1 1 1 22 6  11 o 43.10940 1.173032  18.55506       0.9956418 19.14444       1.561983  18.15170       1.292177  43.67191 1.788315  42.54688 1.518533  1.125031       2.346063 
1 1 1 22 6  12 o 13.76751 3.418708  1.746599       0.9027753 1.107728       2.627069  1.832147       0.9613194 14.37522 5.834763  13.15980 3.564521  1.215417       6.837417 
1 1 1 22 6  13 o 76.23296 1.206135  58.42499       1.825004  58.88960       2.760616  58.06430       2.432331  76.47372 1.804944  75.99219 1.600382  0.4815369      2.412270 
1 1 1 22 6  14 o 30.58900 1.527137  9.372254       0.9245511 11.51002       1.390678  7.678994       1.237680  33.69326 2.063733  27.48475 2.251576  6.208508       3.054274 
1 1 1 22 6  15 o 13.46418 2.855225  1.983243       0.9263847 0.5529773      1.454424  2.959601       1.201675  10.50198 4.314969  16.42639 3.740359  -5.924410      5.710450 
1 1 1 22 6  16 o 15.23621 3.229324  2.678924       1.072424  2.244693       1.608865  3.026130       1.438644  14.21522 4.781911  16.25720 4.341366  -2.041976      6.458648 
1 1 1 22 6  17 o 18.35424 3.071203  4.055826       1.118202  3.335965       1.580615  4.777078       1.582140  16.48843 4.613460  20.22005 4.055259  -3.731623      6.142405 
1 1 1 22 6  18 o 12.78673 3.291208  1.857401       1.130869  1.004209       1.549392  2.830091       1.654341  10.82332 4.451421  14.75014 4.849025  -3.926824      6.582415 
1 1 1 22 7  0  o 8.009697 5.297951  -0.3124593     2.118026  -0.3124593     2.118026  -0.3124593     2.118026  8.009697 5.297951  8.009697 5.297951  0.000000       0.000000 
1 1 1 22 7  1  o 67.64911 1.000202  45.66152       1.309529  45.26806       1.651580  46.32769       2.149027  67.26368 1.227691  68.03455 1.579365  -0.7708664     2.000404 
1 1 1 22 7  2  o 179.4640 1.729382  324.4622       6.050055  330.5275       7.773761  315.1452       9.634851  181.6489 2.139776  177.2790 2.717426  4.369919       3.458763 
1 1 1 22 7  3  o 108.4172 1.449690  116.9385       3.128779  134.0847       4.623332  102.4513       4.249760  115.7040 1.997913  101.1304 2.101130  14.57368       2.899380 
1 1 1 22 7  4  o 50.02570 1.011269  25.32936       0.9368173 25.81363       1.134386  24.29076       1.661290  50.79423 1.116649  49.25717 1.686343  1.537060       2.022537 
1 1 1 22 7  5  f 71.58099 1.542120  53.35881       1.856993  55.20673       2.135671  47.63168       3.759774  74.26552 1.437862  68.89645 2.728569  5.369064       3.084240 
1 1 1 22 7  6  o 111.9004 1.980533  125.4981       3.276371  125.3939       3.581774  126.0323       8.108701  111.9071 1.600334  111.8937 3.623393  0.1330566E-01  3.961067 
1 1 1 22 7  7  o 151.4038 1.474069  229.7096       4.462739  227.2760       6.238648  232.2599       6.386480  150.5850 2.071471  152.2227 2.097743  -1.637726      2.948138 
1 1 1 22 7  8  o 64.10611 0.9781655 41.11387       1.252496  41.67201       1.823624  40.61551       1.723230  64.51608 1.413309  63.69613 1.352696  0.8199539      1.956331 
1 1 1 22 7  9  o 18.35477 2.556247  3.653673       0.8702590 4.085270       1.084895  2.874754       1.457452  20.16212 2.690429  16.54743 4.347319  3.614695       5.112494 
1 1 1 22 7  10 o 62.70094 1.043309  39.38797       1.305982  39.51808       1.906312  39.27288       1.792786  62.79472 1.517892  62.60715 1.431775  0.1875763      2.086618 
1 1 1 22 7  11 o 11.85077 2.771722  1.097774       0.7467228 2.180497       1.327660  0.5967969      0.9031029 14.49228 4.285532  9.209251 3.516245  5.283031       5.543444 
1 1 1 22 7  12 o 48.99359 1.802458  24.14412       1.766178  24.14412       1.766178  ?              ?         48.99359 1.802458  ?        ?         ?              ?        
1 1 1 22 7  13 o 20.00967 2.128227  4.064304       0.8360560 4.193356       1.322824  3.978465       1.078853  20.23719 3.268299  19.78215 2.726835  0.4550400      4.256455 
1 1 1 22 7  14 o 37.47496 2.188306  15.06591       1.417378  15.71013       1.657970  13.31676       2.731965  39.33952 2.107257  35.61040 3.835908  3.729115       4.376611 
1 1 1 22 7  15 o 11.54458 2.997517  1.129845       0.9042318 1.728084       1.422860  0.7245559      1.171136  12.98725 4.492541  10.10190 3.969571  2.885357       5.995033 
1 1 1 22 7  16 o 10.10492 3.404726  -1.008238      1.343885  -2.710241      3.630286  -0.7379599     1.446660  11.84251 5.632867  8.367324 3.826152  3.475188       6.809452 
1 1 1 22 7  17 o 16.44088 3.395943  3.426547       1.185958  3.274559       1.649930  3.589014       1.705864  16.08381 4.782109  16.79794 4.822981  -0.7141304     6.791885 
1 1 1 22 8  0  o 27.21975 3.752070  7.770113       1.766239  6.613382       2.182590  9.964952       3.006473  24.21988 5.123468  30.21963 5.482901  0.000000       0.000000 
1 1 1 22 8  1  o 52.68641 1.431232  28.45222       1.134138  28.80073       1.249246  26.81827       2.704988  53.65269 1.164197  51.72014 2.615024  1.932549       2.862465 
1 1 1 22 8  2  o 22.11794 2.468469  2.605292       0.7051795 2.029634       0.7352754 9.208515       2.490267  13.98983 2.725122  30.24605 4.116681  -16.25622      4.936937 
1 1 1 22 8  3  o 85.05301 1.657410  74.12316       1.788455  74.61336       1.902875  70.41088       5.236546  86.35810 1.101735  83.74791 3.126374  2.610191       3.314821 
1 1 1 22 8  4  o 79.61508 1.392791  62.46196       1.711485  61.88597       1.888259  65.11330       4.051250  78.64391 1.200512  80.58626 2.513611  -1.942345      2.785582 
1 1 1 22 8  5  o 116.0153 1.412964  133.6743       2.907137  132.3160       3.391817  137.4346       5.643340  114.9667 1.475131  117.0640 2.410366  -2.097305      2.825929 
1 1 1 22 8  6  o 95.81602 1.263726  92.02415       2.418842  93.68576       3.358631  90.23367       3.486467  96.71955 1.736273  94.91251 1.836674  1.807045       2.527452 
1 1 1 22 8  7  o 95.35880 1.328386  91.32030       2.405261  91.76722       2.971337  90.47077       4.096596  95.72874 1.551956  94.98885 2.156356  0.7398911      2.656773 
1 1 1 22 8  8  o 30.21007 1.106554  9.164460       0.6657158 8.842582       0.9779134 9.442454       0.9088089 29.71201 1.645653  30.70813 1.479753  -0.9961185     2.213107 
1 1 1 22 8  9  o 13.94296 2.385755  2.022635       0.6407790 2.079560       1.060673  1.989919       0.8041003 14.09356 3.711410  13.79237 2.998790  0.3011961      4.771509 
1 1 1 22 8  10 o 14.71313 2.927686  1.402172       0.9124571 0.3614652      1.061003  4.357904       1.788071  9.165127 3.712940  20.26114 4.527632  -11.09601      5.855371 
1 1 1 22 8  11 f 61.39620 2.312553  41.79479       1.799757  33.67047       5.026320  42.98960       1.927561  57.31767 4.384616  65.47473 1.471989  -8.157059      4.625106 
1 1 1 22 8  12 o 7.053653 2.255573  -0.5644419     0.6950113 -1.330234      1.133852  -0.1035422     0.8796384 6.687825 3.165373  7.419481 3.214164  -0.7316561     4.511146 
1 1 1 22 8  13 o 50.60912 1.200209  25.56094       1.198480  27.08842       1.876042  24.50773       1.557794  51.85311 1.808996  49.36514 1.577828  2.487976       2.400419 
1 1 1 22 8  14 o 12.62497 2.864872  1.580235       0.8191033 2.180817       1.283497  1.167561       1.063927  14.19645 4.217136  11.05348 3.878881  3.142969       5.729743 
1 1 1 22 8  15 o 20.30808 2.521412  4.422257       0.9908091 4.294125       1.495292  4.522550       1.322919  19.79411 3.916437  20.82205 3.176728  -1.027933      5.042824 
1 1 1 22 8  16 o 11.46565 3.043001  0.9038222      1.077529  -0.7125039     1.603261  2.235379       1.455190  8.872165 4.046316  14.05914 4.546071  -5.186971      6.086003 
1 1 1 22 8  17 o 22.47052 2.692299  5.886367       1.182177  5.521325       1.665316  6.257195       1.678464  21.49622 4.022479  23.44483 3.579604  -1.948610      5.384598 
1 1 1 22 9  0  o 12.20848 4.004065  2.332005       1.194969  2.849967       1.294435  -0.6550451     3.108510  14.91610 4.907264  9.500864 6.328419  0.000000       0.000000 
1 1 1 22 9  1  o 32.63820 1.131353  10.51134       0.7171774 10.05932       0.9027419 11.28476       1.180853  31.70388 1.423709  33.57252 1.758661  -1.868639      2.262705 
1 1 1 22 9  2  o 39.96196 2.030272  20.16126       1.066660  22.14950       1.175280  10.87190       2.540387  47.04868 1.249004  32.87523 3.863678  14.17345       4.060544 
1 1 1 22 9  3  o 37.60920 1.178774  14.96019       0.7019064 15.52050       0.7900850 12.86191       1.528933  39.38802 1.002951  35.83038 2.133571  3.557636       2.357549 
1 1 1 22 9  4  o 74.11406 1.584898  55.28376       2.176352  55.67450       2.628367  54.43156       3.881546  74.56390 1.762493  73.66422 2.634621  0.8996811      3.169796 
1 1 1 22 9  5  o 66.82532 1.068562  45.06248       1.401149  46.68982       1.832092  42.76955       2.174717  68.29850 1.341238  65.35213 1.663845  2.946373       2.137125 
1 1 1 22 9  6  o 85.32231 1.113113  72.52930       1.801082  71.77487       2.213447  74.00758       3.098448  84.68487 1.306873  85.95976 1.802266  -1.274895      2.226226 
1 1 1 22 9  7  o 83.76752 1.347252  70.61198       2.247575  76.35822       3.134926  64.53436       3.224049  87.29883 1.795514  80.23621 2.009099  7.062614       2.694503 
1 1 1 22 9  8  o 53.05101 0.9634200 27.99925       1.015717  29.69142       1.542084  26.70256       1.349904  54.45536 1.415916  51.64667 1.306865  2.808689       1.926840 
1 1 1 22 9  9  o 56.89922 1.003969  32.56155       1.133566  31.24918       1.693512  33.62683       1.525784  55.84982 1.516131  57.94862 1.316497  -2.098804      2.007939 
1 1 1 22 9  10 o 36.08165 1.139160  13.17383       0.8147161 11.53088       1.177436  14.68302       1.128487  33.89526 1.736875  38.26805 1.474451  -4.372795      2.278319 
1 1 1 22 9  11 o 21.52086 1.762598  4.627279       0.7333940 4.853018       1.215116  4.497925       0.9198257 21.90656 2.773408  21.13517 2.176054  0.7713852      3.525196 
1 1 1 22 9  12 o 28.79502 1.484161  8.306839       0.8267022 8.568960       1.362921  8.154264       1.039834  29.12341 2.339907  28.46663 1.826409  0.6567802      2.968322 
1 1 1 22 9  13 o 26.83254 1.593749  7.068755       0.8148546 7.984615       1.417134  6.616379       0.9959697 28.05321 2.525796  25.61187 1.944352  2.441336       3.187499 
1 1 1 22 9  14 o 25.73608 1.891002  6.882135       0.9216735 6.481004       1.552467  7.100473       1.145364  25.04119 3.099827  26.43096 2.166710  -1.389769      3.782005 
1 1 1 22 9  15 o 12.71825 3.778292  0.5606553E-01  0.9512987 -0.2423749     0.9924639 3.431409       3.337681  7.532404 3.332637  17.90409 6.781997  -10.37169      7.556583 
1 1 1 22 9  16 o 26.36227 2.377835  7.448880       1.252167  7.015361       1.763277  7.889911       1.778485  25.54100 3.451855  27.18355 3.271252  -1.642550      4.755670 
1 1 1 22 9  17 o 13.47349 3.396518  2.256097       1.151722  2.014517       1.859174  2.406537       1.467139  13.06280 5.029212  13.88418 4.566438  -0.8213816     6.793035 
1 1 1 22 10 0  o 39.05173 1.710163  15.34674       1.330179  15.34674       1.330179  15.34674       1.330179  39.05173 1.710163  39.05173 1.710163  0.000000       0.000000 
1 1 1 22 10 1  o 31.71220 1.271066  10.09422       0.7532626 10.13916       0.9158126 10.00024       1.324408  31.82891 1.438649  31.59549 2.095881  0.2334194      2.542131 
1 1 1 22 10 2  o 75.19672 0.9906460 56.13251       1.393106  55.31948       1.686949  57.87594       2.470295  74.35773 1.134347  76.03571 1.624431  -1.677971      1.981292 
1 1 1 22 10 3  o 26.80307 1.306950  7.378174       0.5936280 7.549140       0.6826564 6.847947       1.202205  27.46674 1.242696  26.13939 2.299604  1.327347       2.613900 
1 1 1 22 10 4  o 15.86903 2.120027  2.366724       0.5495671 2.207293       0.6161999 2.986613       1.215045  14.84148 2.075938  16.89657 3.697098  -2.055095      4.240053 
1 1 1 22 10 5  o 61.12635 1.037906  37.65320       1.183641  38.10484       1.439725  36.71133       2.079120  61.70790 1.166564  60.54479 1.717010  1.163116       2.075812 
1 1 1 22 10 6  o 46.25853 1.951372  17.39341       1.189010  16.26214       1.254158  27.44149       3.737746  40.30163 1.555964  52.21543 3.579159  -11.91380      3.902743 
1 1 1 22 10 7  o 54.20548 1.091237  28.75939       1.086505  27.79937       1.290684  31.09432       2.012866  52.70195 1.224513  55.70901 1.806589  -3.007065      2.182475 
1 1 1 22 10 8  o 50.65775 0.9698316 25.24628       0.9655186 28.02690       1.543947  23.46049       1.237307  52.90461 1.459180  48.41088 1.277923  4.493732       1.939663 
1 1 1 22 10 9  o 16.70392 2.240595  2.983242       0.6661843 2.585277       1.209579  3.156518       0.7981452 15.67680 3.874972  17.73103 2.250701  -2.054232      4.481190 
1 1 1 22 10 10 o 18.65871 1.958748  3.418788       0.6858215 3.790054       1.226702  3.249978       0.8271725 19.34840 3.170035  17.96902 2.301662  1.379372       3.917495 
1 1 1 22 10 11 o 55.07764 1.162351  30.39355       1.278612  32.16619       1.868151  28.83141       1.753730  56.58325 1.650799  53.57203 1.636797  3.011219       2.324702 
1 1 1 22 10 12 o 16.57568 2.433944  2.895383       0.7415701 2.771203       1.323364  2.952226       0.8953521 16.08213 4.100943  17.06923 2.622709  -0.9870987     4.867888 
1 1 1 22 10 13 f 29.34262 1.527482  8.782342       0.8589442 8.420276       1.420200  8.991170       1.078570  28.81366 2.464455  29.87157 1.805345  -1.057911      3.054965 
1 1 1 22 10 14 o 28.08898 1.672320  8.186085       0.9035414 7.508159       1.460572  8.606360       1.149999  27.04620 2.700142  29.13176 1.973789  -2.085562      3.344639 
1 1 1 22 10 15 o 14.72488 3.131250  2.256306       1.013273  3.299531       1.573826  1.517720       1.324245  17.11883 4.526822  12.33093 4.327447  4.787903       6.262500 
1 1 1 22 10 16 o 17.15510 3.014143  3.341669       1.027101  2.773876       1.356008  4.105855       1.573139  15.46885 4.252971  18.84135 4.272292  -3.372499      6.028286 
1 1 1 22 10 17 o 12.12022 3.798971  0.8036273      1.626085  0.9909679      1.833579  0.1135800      3.519029  11.42561 4.781887  12.81482 5.904429  -1.389207      7.597942 
1 1 1 22 11 0  o 123.0527 2.172371  148.9580       4.895350  144.5996       5.814563  159.5676       9.071932  120.1051 2.422813  126.0003 3.606488  0.000000       0.000000 
1 1 1 22 11 1  o 80.74533 1.013058  65.44781       1.568704  65.94815       1.961835  64.56071       2.612244  81.18430 1.208260  80.30637 1.626424  0.8779297      2.026117 
1 1 1 22 11 2  o 19.12865 1.691003  3.290412       0.5649683 2.946839       0.6420919 4.468430       1.188949  17.15375 1.871579  21.10354 2.816940  -3.949791      3.382005 
1 1 1 22 11 3  o 92.20821 1.176779  85.07762       2.170173  85.07762       2.170173  ?              ?         92.20821 1.176779  ?        ?         ?              ?        
1 1 1 22 11 4  o 67.84508 1.094875  45.34293       1.337759  44.41129       1.571693  47.79255       2.548555  66.61810 1.179629  69.07206 1.844852  -2.453964      2.189750 
1 1 1 22 11 5  o 62.70272 1.210784  39.47334       1.484040  39.85737       1.911664  38.89089       2.354295  63.09727 1.514855  62.30816 1.889235  0.7891083      2.421569 
1 1 1 22 11 6  o 85.52936 1.306314  72.81619       2.177720  71.22523       2.769527  75.39323       3.524811  84.33073 1.642063  86.72800 2.032107  -2.397270      2.612629 
1 1 1 22 11 7  o 58.34584 1.195076  34.08721       1.377584  34.02020       1.811566  34.17911       2.121286  58.28543 1.554047  58.40626 1.815975  -0.1208344     2.390152 
1 1 1 22 11 8  o 62.61813 1.374233  39.30855       1.719790  39.31838       2.387321  39.29794       2.479603  62.62925 1.905915  62.60700 1.980292  0.2224731E-01  2.748466 
1 1 1 22 11 9  o 73.13789 1.274897  53.90305       1.748846  52.85869       3.044914  54.41716       2.136360  72.57185 2.097862  73.70392 1.449285  -1.132065      2.549794 
1 1 1 22 11 10 o 51.45365 1.099011  26.23948       1.094899  27.77409       1.811810  25.35665       1.374210  52.60798 1.721992  50.29932 1.366033  2.308659       2.198022 
1 1 1 22 11 11 o 39.43906 1.181251  15.02687       0.8723756 17.36800       1.580232  14.00060       1.046256  41.53098 1.902473  37.34715 1.400717  4.183834       2.362501 
1 1 1 22 11 12 o 25.49073 2.742528  7.102641       1.112748  7.375532       1.272502  6.215901       2.293835  27.01300 2.355352  23.96846 4.953601  3.044538       5.485056 
1 1 1 22 11 13 o 35.79227 1.302608  12.79755       0.8963307 13.36541       1.503871  12.48469       1.116266  36.36257 2.067883  35.22198 1.584615  1.140591       2.605215 
1 1 1 22 11 14 o 29.54338 1.538611  9.033009       0.8895929 8.019941       1.358758  9.793039       1.176897  28.00559 2.425870  31.08117 1.893264  -3.075581      3.077222 
1 1 1 22 11 15 o 17.57580 2.892285  3.426782       0.9924308 3.500679       1.500874  3.369370       1.322926  17.67773 4.283845  17.47387 3.887148  0.2038574      5.784570 
1 1 1 22 11 16 o 21.14408 4.491909  5.277380       1.663987  4.857757       1.810639  7.557528       4.220690  20.22241 4.582090  22.06576 7.727447  -1.843355      8.983818 
1 1 1 22 11 17 o 13.28675 3.814911  1.868692       1.496776  2.073096       1.730038  1.260295       2.984724  13.30167 4.916630  13.27183 5.834460  0.2984524E-01  7.629822 
1 1 1 22 12 0  o 72.68700 1.752058  54.44488       2.124716  55.62872       2.430393  50.60662       4.376190  74.51001 1.632662  70.86398 3.100523  0.000000       0.000000 
1 1 1 22 12 1  o 31.78582 1.271794  10.01778       0.7679970 9.806117       0.9433226 10.43387       1.322609  31.29938 1.506935  32.27226 2.049142  -0.9728813     2.543587 
1 1 1 22 12 2  o 107.1826 1.212930  114.8822       2.548982  114.2627       3.290210  115.8121       4.031234  106.8357 1.539846  107.5295 1.874479  -0.6937790     2.425860 
1 1 1 22 12 3  o 134.2130 1.538969  182.7320       3.815872  186.3801       4.613254  174.8287       6.790107  136.4229 1.690791  132.0031 2.571950  4.419830       3.077938 
1 1 1 22 12 4  o 82.17767 1.136757  66.67159       1.619491  65.74221       1.864698  69.52468       3.267150  81.05455 1.150274  83.30079 1.961056  -2.246239      2.273515 
1 1 1 22 12 5  o 92.01155 1.314167  85.35962       2.112391  85.95298       2.454520  83.66506       4.147964  92.67070 1.324323  91.35239 2.270310  1.318306       2.628334 
1 1 1 22 12 6  f 88.90376 1.262632  79.64532       2.220798  82.66030       2.965069  75.79275       3.351718  90.84522 1.631934  86.96229 1.927110  3.882935       2.525265 
1 1 1 22 12 7  o 66.44871 1.122659  43.81537       1.387165  43.13261       1.670961  45.32916       2.488075  65.64225 1.272778  67.25517 1.849728  -1.612915      2.245319 
1 1 1 22 12 8  o 45.31323 1.391969  19.85864       1.232894  17.33394       1.554960  24.13276       2.023192  41.57956 1.869861  49.04691 2.062507  -7.467358      2.783939 
1 1 1 22 12 9  o 46.79560 1.101527  21.68990       0.9994671 23.00056       1.648656  20.92832       1.256736  47.88731 1.721391  45.70389 1.374868  2.183426       2.203054 
1 1 1 22 12 10 o 17.10320 2.334828  3.238795       0.6581960 2.609376       1.345904  3.436641       0.7545841 15.71416 4.200355  18.49223 2.040273  -2.778067      4.669657 
1 1 1 22 12 11 o 67.90003 1.120248  46.24845       1.510949  46.91479       2.280681  45.72721       2.017118  68.31793 1.669168  67.48213 1.494557  0.8358002      2.240496 
1 1 1 22 12 12 o 28.24578 1.579771  8.561140       0.8151550 6.701694       1.389646  9.536605       1.006510  25.69478 2.704140  30.79679 1.634115  -5.102005      3.159542 
1 1 1 22 12 13 f 16.00064 2.392529  1.850047       0.6884284 4.933467       1.506288  1.035918       0.7739951 21.83618 3.449064  10.16510 3.316736  11.67109       4.785058 
1 1 1 22 12 14 o 35.25956 1.439954  12.49679       0.9748001 13.15489       1.642461  12.13893       1.211181  35.89168 2.288080  34.62745 1.748875  1.264229       2.879909 
1 1 1 22 12 15 o 15.60040 3.003304  2.684831       0.9779532 3.498012       1.442709  1.993535       1.330201  17.66979 4.148806  13.53100 4.343585  4.138792       6.006607 
1 1 1 22 12 16 o 12.61659 3.986931  0.7774766      1.616434  0.9350327      1.744818  -0.1765040     4.293408  11.37690 4.706767  13.85627 6.436522  -2.479369      7.973861 
1 1 1 22 12 17 o 12.64457 3.718678  1.552234       1.412020  1.597622       1.613493  1.403777       2.918102  12.11968 4.681191  13.16946 5.779336  -1.049784      7.437356 
1 1 1 22 13 0  o 18.13380 4.129603  4.507226       1.098938  4.701903       1.177438  3.191548       3.060941  21.56495 2.695290  14.70264 7.807042  0.000000       0.000000 
1 1 1 22 13 1  o 65.31425 1.192238  42.70456       1.480412  42.67480       1.828650  42.76118       2.521868  65.29510 1.400297  65.33341 1.929999  -0.3830719E-01 2.384476 
1 1 1 22 13 2  o 93.93205 1.240969  88.51500       2.180562  88.78248       2.652640  87.95759       3.829323  94.17725 1.408323  93.68685 2.043682  0.4903946      2.481937 
1 1 1 22 13 3  o 38.24720 1.108561  14.03394       0.6948500 13.60454       0.7779330 15.72825       1.545282  36.87388 1.054856  39.62051 1.950104  -2.746632      2.217121 
1 1 1 22 13 4  o 31.35527 1.277079  10.19773       0.6494244 10.46252       0.7345549 9.249851       1.389779  32.33567 1.135828  30.37488 2.287711  1.960783       2.554158 
1 1 1 22 13 5  o 51.08570 1.168728  26.14028       0.9959660 26.14289       1.130870  26.13127       2.102703  51.11274 1.106250  51.05866 2.059105  0.5408096E-01  2.337456 
1 1 1 22 13 6  o 30.42008 1.405381  8.919234       0.7749165 8.470273       0.9086014 10.11713       1.484152  29.08311 1.562078  31.75706 2.336728  -2.673950      2.810762 
1 1 1 22 13 7  o 66.11921 1.303267  43.47405       1.716548  48.88118       2.554133  39.02004       2.318122  69.84084 1.828539  62.39758 1.857542  7.443264       2.606533 
1 1 1 22 13 8  f 49.33775 1.620290  24.51987       1.592772  23.36841       2.321640  25.54372       2.189226  48.22945 2.406870  50.44604 2.169869  -2.216599      3.240579 
1 1 1 22 13 9  o 55.02232 2.362076  28.38122       2.345904  25.68435       2.722785  36.15049       4.621398  50.45830 2.698055  59.58635 3.877900  -9.128056      4.724152 
1 1 1 22 13 10 o 9.080320 2.522485  0.3717846      0.6182470 0.9198765      1.161962  0.1553457      0.7301849 10.79163 4.021253  7.369016 3.046513  3.422609       5.044969 
1 1 1 22 13 11 o 75.74815 1.125810  57.35722       1.684288  59.39058       2.615249  55.91611       2.201674  76.86527 1.701190  74.63103 1.475039  2.234245       2.251619 
1 1 1 22 13 12 o 53.03010 1.107327  27.22596       1.129430  32.07172       1.935909  24.72556       1.390621  56.44511 1.714860  49.61509 1.401409  6.830021       2.214654 
1 1 1 22 13 13 o 45.27592 2.344685  21.58891       2.029378  20.00150       3.330339  22.52649       2.559461  43.67162 3.812932  46.88023 2.729787  -3.208611      4.689370 
1 1 1 22 13 14 o 28.01172 1.727704  8.043413       0.9208760 8.044755       1.561613  8.042696       1.140226  27.90645 2.797944  28.11699 2.027646  -0.2105408     3.455407 
1 1 1 22 13 15 o 26.27643 2.191173  7.169186       1.121028  7.660680       1.827580  6.872711       1.419424  26.85714 3.402410  25.69572 2.761985  1.161421       4.382345 
1 1 1 22 13 16 o 16.16623 7.016518  0.000000       0.000000  ?              ?         2.840395       4.206843  ?        ?         16.16623 7.016518  ?              ?        
1 1 1 22 13 17 o 13.54336 5.845709  0.000000       0.000000  ?              ?         1.879432       2.889597  ?        ?         13.54336 5.845709  ?              ?        
1 1 1 22 14 0  o 41.54661 2.667892  17.65183       2.089964  17.42105       2.602085  18.07135       3.508267  41.32190 3.185934  41.77132 4.280235  0.000000       0.000000 
1 1 1 22 14 1  f 39.17995 1.557200  14.49020       1.183942  19.89224       1.975569  11.46274       1.478946  44.54464 2.217516  33.81527 2.186803  10.72938       3.114399 
1 1 1 22 14 2  o 24.91847 1.335694  5.291659       0.5326380 4.767111       0.5843388 7.868614       1.295167  21.82380 1.338765  28.01313 2.311715  -6.189325      2.671389 
1 1 1 22 14 3  o 11.55828 2.315089  1.489439       0.5111970 1.683991       0.5567995 0.4455546      1.289757  12.96224 2.147774  10.15431 4.101902  2.807938       4.630177 
1 1 1 22 14 4  o 61.61652 1.089912  38.75412       1.180290  39.60579       1.381333  36.45033       2.271877  62.91371 1.097800  60.31934 1.883208  2.594372       2.179825 
1 1 1 22 14 5  o 48.55211 1.506009  23.54899       1.459376  22.27394       1.987440  25.04093       2.149852  47.13255 2.108352  49.97168 2.151070  -2.839134      3.012018 
1 1 1 22 14 6  o 61.37106 2.085414  41.49850       2.264242  47.53600       2.767226  29.26772       3.938611  68.86160 2.009266  53.88051 3.654950  14.98109       4.170828 
1 1 1 22 14 7  o 69.19743 1.952153  51.00078       2.389877  41.74395       4.370226  54.95007       2.854513  64.35944 3.395171  74.03542 1.927802  -9.675987      3.904306 
1 1 1 22 14 8  f 10.88226 3.704955  -1.076916      1.124027  -0.9647163     1.165274  -2.578137      4.262397  7.305830 3.378130  14.45868 6.595074  -7.152851      7.409910 
1 1 1 22 14 9  o 30.40037 3.026706  10.84756       1.543393  6.573281       2.620242  13.11840       1.909871  24.73581 5.443605  36.06493 2.647823  -11.32912      6.053412 
1 1 1 22 14 10 o 53.46942 1.201600  28.64477       1.180537  28.94226       2.150368  28.51643       1.412418  53.61677 2.005313  53.32207 1.324422  0.2946930      2.403201 
1 1 1 22 14 11 o 55.70398 1.125219  31.19943       1.205776  31.10470       1.998281  31.25367       1.512071  55.60059 1.796996  55.80737 1.354723  -0.2067795     2.250438 
1 1 1 22 14 12 o 38.59051 1.249700  14.82954       0.8990068 15.46548       1.607043  14.53987       1.084596  39.13809 2.053042  38.04293 1.425489  1.095154       2.499400 
1 1 1 22 14 13 o 24.11697 1.726756  5.659127       0.7210434 6.504255       1.485859  5.398808       0.8246489 25.12572 2.956849  23.10823 1.784319  2.017487       3.453513 
1 1 1 22 14 14 o 27.46393 1.869192  7.647273       0.9384966 8.071383       1.737430  7.472546       1.115187  27.83626 3.120804  27.09161 2.058177  0.7446480      3.738384 
1 1 1 22 14 15 o 31.10512 3.832586  11.78077       1.753591  12.02355       1.948294  10.74501       4.024242  33.85835 2.877126  28.35190 7.104718  5.506449       7.665173 
1 1 1 22 14 16 o 22.35276 3.945033  7.738180       1.847665  8.902441       2.102782  3.794398       3.870128  28.10739 3.740621  16.59813 6.947006  11.50926       7.890066 
1 1 1 22 14 17 o 13.93658 6.017189  0.000000       0.000000  ?              ?         2.179920       3.063309  ?        ?         13.93658 6.017189  ?              ?        
1 1 1 22 15 0  o 21.50862 4.105795  3.796311       1.118980  3.156847       1.192491  8.508425       3.237093  16.33145 4.232852  26.68579 7.036561  0.000000       0.000000 
1 1 1 22 15 1  o 91.80741 1.639408  84.39816       3.010196  84.39816       3.010196  ?              ?         91.80741 1.639408  ?        ?         ?              ?        
1 1 1 22 15 2  o 43.81803 1.434359  19.25809       1.239017  19.12241       1.918080  19.35525       1.623100  43.67793 2.195709  43.95813 1.846188  -0.2801971     2.868719 
1 1 1 22 15 3  o 25.07630 1.525210  6.204876       0.6183464 6.137764       0.6920555 6.470551       1.376925  24.76233 1.397396  25.39027 2.711520  -0.6279488     3.050419 
1 1 1 22 15 4  o 50.37169 1.962018  25.43086       1.976603  25.43086       1.976603  ?              ?         50.37169 1.962018  ?        ?         ?              ?        
1 1 1 22 15 5  o 127.0833 1.953761  162.0377       4.145446  161.8896       4.708280  162.5482       8.743399  127.1091 1.852063  127.0575 3.440726  0.5157471E-01  3.907522 
1 1 1 22 15 6  o 99.16333 1.529078  98.52502       3.011275  99.46986       4.545345  97.78596       4.020045  99.56983 2.282491  98.75684 2.035325  0.8129959      3.058155 
1 1 1 22 15 7  o 55.06685 2.152072  29.42821       1.851655  28.78319       2.044840  32.36616       4.364109  53.57315 1.908456  56.56055 3.857908  -2.987408      4.304145 
1 1 1 22 15 8  o 26.03445 2.271282  6.867527       1.174241  7.896295       1.676140  5.875985       1.645538  27.97198 2.996105  24.09691 3.414416  3.875071       4.542563 
1 1 1 22 15 9  o 65.95711 1.428252  43.29376       1.872948  40.01100       2.488871  47.58019       2.844010  63.10935 1.971872  68.80487 2.066721  -5.695522      2.856504 
1 1 1 22 15 10 o 44.16624 1.507153  19.48279       1.278430  18.99772       1.589891  20.37020       2.150445  43.44651 1.829710  44.88597 2.395453  -1.439461      3.014306 
1 1 1 22 15 11 o 37.48219 1.156289  14.05235       0.7895960 14.29073       1.461947  13.95418       0.9382065 37.66611 1.940667  37.29826 1.257708  0.3678436      2.312578 
1 1 1 22 15 12 o 43.11877 1.893417  19.27675       1.131983  18.39380       2.976981  19.42599       1.223916  42.26454 3.521842  43.97301 1.391668  -1.708466      3.786834 
1 1 1 22 15 13 o 8.765110 2.587411  0.2262483      0.6353698 0.5405071      1.380523  0.1417928      0.7156715 10.33628 4.218171  7.193939 2.997636  3.142342       5.174822 
1 1 1 22 15 14 o 17.54062 3.782871  3.468821       1.342361  3.496217       1.550691  3.386914       2.681271  17.65576 4.401781  17.42547 6.153436  0.2302914      7.565742 
1 1 1 22 15 15 f 18.47482 4.040667  4.549991       1.591136  5.026191       1.746681  2.227873       3.857101  20.92896 4.320257  16.02067 6.829593  4.908285       8.081334 
1 1 1 22 15 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 22 16 0  o 173.2177 2.698932  295.6798       7.904012  290.6764       8.995399  312.6277       16.55552  170.2857 2.642691  176.1498 4.706709  0.000000       0.000000 
1 1 1 22 16 1  o 94.66475 1.151659  89.12468       2.160547  94.05933       3.321713  85.50616       2.844453  96.91397 1.713743  92.41553 1.538947  4.498436       2.303318 
1 1 1 22 16 2  o 82.40807 1.179736  68.06896       1.774012  68.15496       2.114152  67.86432       3.261308  82.52067 1.280983  82.29548 1.981463  0.2251892      2.359473 
1 1 1 22 16 3  o 31.53573 1.385509  10.48084       0.6399309 10.73977       0.7027073 9.222836       1.548923  32.76050 1.072492  30.31096 2.555054  2.449537       2.771018 
1 1 1 22 16 4  o 84.86597 1.262997  72.16087       2.042520  72.17049       2.530261  72.14287       3.460563  84.89811 1.490175  84.83382 2.039613  0.6428528E-01  2.525994 
1 1 1 22 16 5  o 35.47216 1.539411  13.30785       1.018113  14.97517       1.282251  10.46353       1.674767  38.66462 1.658172  32.27970 2.594150  6.384922       3.078822 
1 1 1 22 16 6  o 17.57829 4.263489  2.625883       0.9594808 2.678748       0.9780294 1.271690       4.950062  16.04050 3.161201  19.11608 7.919353  -3.075579      8.526978 
1 1 1 22 16 7  f 16.65526 3.006357  2.874001       1.009596  2.317896       1.362175  3.551833       1.503889  14.94947 4.315567  18.36105 4.186719  -3.411582      6.012714 
1 1 1 22 16 8  f 68.61918 2.054843  49.25332       2.429214  44.21265       4.748972  51.03965       2.827071  65.96866 3.599416  71.26970 1.983361  -5.301041      4.109685 
1 1 1 22 16 9  o 94.39912 1.465058  89.61130       2.765805  90.61234       3.940380  88.63912       3.883126  94.91773 2.075682  93.88050 2.068122  1.037231       2.930116 
1 1 1 22 16 10 o 59.57784 1.453055  35.90246       1.723815  37.74268       2.370757  33.83814       2.510964  61.22916 1.935971  57.92651 2.167370  3.302650       2.906110 
1 1 1 22 16 11 o 6.437713 2.162770  -0.5842145     0.5260953 -1.195572      1.375533  -0.4794615     0.5693861 7.790115 3.628128  5.085310 2.355204  2.704805       4.325540 
1 1 1 22 16 12 o 13.71364 2.663037  1.969142       0.6518448 1.937820       1.460351  1.976935       0.7284381 13.74560 4.555857  13.68169 2.758846  0.6390858E-01  5.326074 
1 1 1 22 16 13 o 12.49812 2.638437  1.656515       0.6551026 1.568172       1.307467  1.686128       0.7569764 12.47977 4.307528  12.51648 3.048048  -0.3671169E-01 5.276874 
1 1 1 22 16 14 o 40.01474 2.175654  17.25389       1.642205  18.78886       2.072351  14.66311       2.692336  42.79602 2.421196  37.23346 3.615480  5.562569       4.351308 
1 1 1 22 16 15 o 17.99222 4.096346  4.299964       1.587429  4.658836       1.735569  2.462903       3.926759  19.93086 4.465452  16.05358 6.868766  3.877285       8.192693 
1 1 1 22 16 16 o 26.94173 6.770297  0.000000       0.000000  ?              ?         10.69403       3.646607  ?        ?         26.94173 6.770297  ?              ?        
1 1 1 22 17 0  o 55.37028 2.278617  31.06087       2.461586  31.07468       3.199490  31.04084       3.853421  55.45313 2.901662  55.28743 3.514078  0.000000       0.000000 
1 1 1 22 17 1  o 80.42640 1.281227  64.79366       2.060308  62.66092       2.892956  66.98873       2.934927  79.08222 1.829081  81.77058 1.794611  -2.688354      2.562453 
1 1 1 22 17 2  o 62.98556 1.054134  41.06701       1.128807  42.36254       1.302986  37.16970       2.259948  65.06696 1.001266  60.90415 1.855332  4.162811       2.108267 
1 1 1 22 17 3  o 96.52813 1.931220  93.61569       2.791564  93.63264       3.062388  93.53237       6.789541  96.69311 1.583561  96.36315 3.522893  0.3299561      3.862440 
1 1 1 22 17 4  o 92.26044 1.917698  82.86109       2.535797  81.75102       2.744251  89.34638       6.633077  90.35281 1.518630  94.16808 3.521935  -3.815262      3.835397 
1 1 1 22 17 5  o 13.28743 2.860303  1.867671       0.8346033 2.247937       1.001321  1.002286       1.510549  14.64531 3.467798  11.92956 4.549694  2.715749       5.720606 
1 1 1 22 17 6  o 47.05025 1.315558  22.33318       1.189144  22.69715       1.494116  21.70423       1.964071  47.59497 1.569615  46.50552 2.111654  1.089451       2.631117 
1 1 1 22 17 7  o 18.95325 2.849738  3.695469       1.071277  2.713233       1.463590  4.828992       1.572269  16.06748 4.418859  21.83901 3.599681  -5.771528      5.699475 
1 1 1 22 17 8  o 36.49029 1.760352  13.37129       1.278650  15.29892       1.862306  11.65216       1.758707  38.98105 2.388732  33.99953 2.586370  4.981522       3.520703 
1 1 1 22 17 9  o 50.30925 1.455641  25.61972       1.455745  26.90206       1.985134  24.12785       2.141181  51.70174 1.919794  48.91675 2.188597  2.784988       2.911283 
1 1 1 22 17 10 o 14.19719 3.424962  1.923707       1.174514  1.456056       1.604608  2.463424       1.723817  12.95703 4.741596  15.43735 4.943552  -2.480322      6.849923 
1 1 1 22 17 11 o 37.91557 1.772631  14.88029       1.314060  16.59682       1.755216  12.69126       1.982127  40.52268 2.165720  35.30846 2.806873  5.214214       3.545261 
1 1 1 22 17 12 o 44.00363 1.203278  15.58729       0.8530594 26.98396       2.101636  13.33923       0.9334107 51.58535 2.037048  36.42192 1.281386  15.16343       2.406556 
1 1 1 22 17 13 o 9.772375 2.665317  0.7746173      0.6605244 0.1097042      1.503929  0.9335299      0.7352314 9.873885 4.238618  9.670864 3.232611  0.2030210      5.330634 
1 1 1 22 17 14 o 36.41774 2.429038  14.65722       1.637364  16.05983       2.038593  12.10765       2.748490  39.42207 2.585599  33.41341 4.112855  6.008663       4.858076 
1 1 1 22 17 15 o 23.83280 4.576564  7.904330       2.561061  3.448054       3.532713  12.84078       3.718174  16.51361 6.744835  31.15199 6.187644  -14.63838      9.153128 
1 1 1 22 17 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 22 18 0  o 7.154184 3.633814  -1.906456      1.106478  -2.224978      1.185382  0.2499921      3.084308  3.963018 2.891392  10.34535 6.667703  0.000000       0.000000 
1 1 1 22 18 1  o 24.68295 1.739247  6.156706       0.8519913 6.580748       1.162365  5.664375       1.252469  25.61432 2.268975  23.75157 2.636604  1.862753       3.478495 
1 1 1 22 18 2  o 38.41029 1.192503  15.48502       0.7698609 16.14529       0.8870614 13.46985       1.549709  40.16695 1.104218  36.65363 2.113991  3.513321       2.385006 
1 1 1 22 18 3  o 68.48855 1.157064  46.45703       1.519075  45.19539       1.883108  48.80771       2.570428  67.18709 1.401392  69.79001 1.841545  -2.602921      2.314127 
1 1 1 22 18 4  o 105.2979 1.391164  111.0268       2.793080  110.7437       3.460181  111.5562       4.731874  105.1443 1.645443  105.4514 2.243628  -0.3070984     2.782328 
1 1 1 22 18 5  o 30.29229 1.661080  8.598629       0.9257792 7.756675       1.088649  10.79806       1.759539  27.81143 1.957198  32.77316 2.684421  -4.961731      3.322159 
1 1 1 22 18 6  o 44.06407 1.326303  18.73030       1.112028  17.23111       1.353112  21.84975       1.951844  41.46616 1.631586  46.66199 2.091471  -5.195827      2.652607 
1 1 1 22 18 7  o 47.43359 1.431417  22.62207       1.254758  22.63772       1.509971  22.58714       2.255543  47.50561 1.589256  47.36158 2.381195  0.1440353      2.862835 
1 1 1 22 18 8  o 36.40348 1.629366  13.34354       1.182195  13.38428       1.607975  13.29561       1.744057  36.47414 2.204267  36.33281 2.400113  0.1413269      3.258732 
1 1 1 22 18 9  o 23.94234 2.682931  6.304442       1.184184  7.760113       1.575444  4.413900       1.795413  27.64519 2.849401  20.23949 4.546800  7.405697       5.365861 
1 1 1 22 18 10 o 15.08836 4.436451  0.2527679      1.664133  3.421322       4.262695  -0.3169784     1.807567  19.80166 7.616977  10.37507 4.550831  9.426593       8.872903 
1 1 1 22 18 11 f 27.24897 2.459925  7.719185       1.307581  8.067821       1.697861  7.210999       2.049881  28.10581 3.020482  26.39214 3.883506  1.713667       4.919850 
1 1 1 22 18 12 f 12.03762 3.199745  -0.1808071     1.123196  -1.580958      1.337863  3.162675       2.067396  7.161861 3.412682  16.91338 5.413601  -9.751522      6.399490 
1 1 1 22 18 13 o 11.80733 3.472171  0.6044292      1.245797  0.3612372      1.477977  1.201255       2.315351  10.21385 4.284889  13.40080 5.464760  -3.186950      6.944342 
1 1 1 22 18 14 o 20.44123 3.526211  5.250911       1.419917  5.941778       1.697174  3.639197       2.592227  23.50880 3.609657  17.37365 6.058632  6.135147       7.052421 
1 1 1 22 18 15 o 18.11533 4.657304  3.801505       2.273032  1.389637       2.877572  7.803541       3.706722  13.58959 5.849205  22.64106 7.249051  -9.051468      9.314609 
1 1 1 22 18 16 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 22 19 0  o 31.70634 3.279816  11.93128       1.209464  12.41957       1.312868  9.192699       3.109165  35.07201 1.883119  28.34067 6.283521  0.000000       0.000000 
1 1 1 22 19 1  o 43.57743 2.261075  23.68291       1.323251  25.99894       1.462776  13.25039       3.104563  50.95703 1.435304  36.19784 4.288326  14.75919       4.522150 
1 1 1 22 19 2  o 61.94611 1.021498  37.90592       1.050652  37.50325       1.187596  39.35609       2.253735  61.22173 0.9699140 62.67051 1.798082  -1.448780      2.042996 
1 1 1 22 19 3  o 60.88558 1.235666  37.08864       1.502427  36.21654       2.059560  38.08060       2.196555  60.12400 1.712760  61.64716 1.781555  -1.523159      2.471333 
1 1 1 22 19 4  o 43.04511 1.291292  19.14861       1.066919  21.08112       1.374780  16.22218       1.691770  45.87724 1.498325  40.21297 2.103512  5.664268       2.582584 
1 1 1 22 19 5  f 10.25972 2.859834  0.3914393      0.8039140 0.4928546E-01  0.9510815 1.247594       1.504469  8.083925 3.416425  12.43552 4.587225  -4.351595      5.719667 
1 1 1 22 19 6  o 99.57515 1.368564  99.87814       2.633889  100.8460       3.331165  98.26380       4.302135  100.2735 1.661040  98.87682 2.175502  1.396660       2.737127 
1 1 1 22 19 7  o 53.49012 1.300027  28.62417       1.323387  28.39445       1.633855  29.06236       2.256567  53.21171 1.535240  53.76852 2.098409  -0.5568161     2.600055 
1 1 1 22 19 8  o 18.01948 3.111569  3.397445       1.113686  2.695807       1.476520  4.323415       1.696216  15.92480 4.459998  20.11415 4.340029  -4.189346      6.223137 
1 1 1 22 19 9  o 23.44564 4.141816  6.931530       1.744523  3.095663       4.166339  7.747032       1.921035  19.36024 7.513086  27.53105 3.488852  -8.170811      8.283631 
1 1 1 22 19 10 o 69.86948 1.420797  49.26416       1.984024  49.91081       2.765939  48.57880       2.847507  70.35493 1.965704  69.38404 2.051990  0.9708862      2.841594 
1 1 1 22 19 11 o 43.06384 1.686350  18.76403       1.424206  18.46955       1.835724  19.20928       2.257261  42.70377 2.149369  43.42390 2.599100  -0.7201271     3.372701 
1 1 1 22 19 12 o 28.70361 2.588265  8.932199       1.383888  9.539999       1.715110  7.798176       2.342733  30.43133 2.818001  26.97588 4.342273  3.455444       5.176530 
1 1 1 22 19 13 o 13.09808 3.676759  1.298012       1.338176  1.237415       1.585493  1.448081       2.495092  12.12825 4.650786  14.06790 5.695999  -1.939643      7.353517 
1 1 1 22 19 14 o 16.68228 4.734381  3.125126       2.327645  1.419626       4.802982  3.648634       2.661011  16.13521 7.220510  17.22934 6.125494  -1.094128      9.468761 
1 1 1 22 19 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 22 20 0  o 14.15002 4.764560  2.210148       1.095636  1.946540       1.167223  4.163605       3.177433  11.67822 4.957159  16.62182 8.138224  0.000000       0.000000 
1 1 1 22 20 1  o 45.00159 1.098532  20.33855       0.9826635 20.83460       1.327846  19.73796       1.461081  45.61411 1.455521  44.38908 1.645766  1.225033       2.197064 
1 1 1 22 20 2  o 52.32994 1.107810  27.77737       0.9827666 28.09438       1.126806  26.76974       2.008916  52.98446 1.063336  51.67542 1.943783  1.309044       2.215621 
1 1 1 22 20 3  o 89.68374 1.282046  79.94667       2.200375  78.33590       2.726388  82.95602       3.726535  88.42934 1.541563  90.93813 2.048940  -2.508789      2.564092 
1 1 1 22 20 4  o 74.25713 1.201760  55.02978       1.710397  54.44485       2.127968  56.09739       2.874910  73.72576 1.443164  74.78848 1.922027  -1.062721      2.403521 
1 1 1 22 20 5  o 75.51077 1.404196  56.87706       1.878908  56.46941       2.192958  58.00246       3.643678  75.06993 1.460610  75.95160 2.398684  -0.8816681     2.808393 
1 1 1 22 20 6  o 31.89563 1.584392  10.15572       0.9681704 9.961036       1.201715  10.51583       1.634368  31.49045 1.908063  32.30082 2.529918  -0.8103638     3.168783 
1 1 1 22 20 7  o 8.652826 2.685273  -0.4000014     0.8507356 -0.6949420     1.043309  0.1852435      1.469652  7.140229 3.258502  10.16542 4.269066  -3.025195      5.370545 
1 1 1 22 20 8  o 12.10988 3.909403  -0.3185198     1.509420  -3.121787      4.339115  0.6740063E-01  1.609970  13.87873 6.456099  10.34104 4.410502  3.537684       7.818807 
1 1 1 22 20 9  f 67.31454 1.597262  45.62389       2.131001  44.78193       2.818700  46.74715       3.255694  66.63225 2.115117  67.99683 2.394004  -1.364586      3.194523 
1 1 1 22 20 10 o 29.99195 3.726960  11.05034       1.504363  11.66352       1.641170  7.825645       3.763609  33.92583 2.418762  26.05808 7.050568  7.867746       7.453920 
1 1 1 22 20 11 f 27.30877 2.350107  7.541080       1.225757  7.100169       1.505067  8.409600       2.112372  26.28143 2.863367  28.33611 3.727349  -2.054686      4.700213 
1 1 1 22 20 12 o 31.24352 2.193014  9.964895       1.305498  9.554383       1.604271  10.76968       2.246226  30.47593 2.632030  32.01110 3.508512  -1.535170      4.386028 
1 1 1 22 20 13 o 13.02949 3.548141  1.508170       1.309923  1.993960       1.584972  0.4612868      2.326730  13.74556 4.742846  12.31343 5.278508  1.432134       7.096283 
1 1 1 22 20 14 o 15.75517 4.201931  2.900812       1.974740  0.3629032      3.308315  4.305542       2.461305  13.29580 5.970150  18.21453 5.914578  -4.918729      8.403863 
1 1 1 22 20 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 22 21 0  o 31.14671 3.541133  11.35462       1.119031  11.58922       1.186092  9.454208       3.375803  33.88733 1.760104  28.40609 6.860067  0.000000       0.000000 
1 1 1 22 21 1  o 28.48544 1.394919  8.233603       0.7805915 8.733315       1.031433  7.563712       1.194217  29.51797 1.747127  27.45291 2.175027  2.065065       2.789838 
1 1 1 22 21 2  o 29.57421 1.507774  8.892405       0.8611297 9.251168       1.097166  8.316849       1.389672  30.37627 1.805959  28.77214 2.414961  1.604130       3.015548 
1 1 1 22 21 3  o 23.33474 1.951837  5.555604       0.8873992 5.867069       1.152267  5.101601       1.391163  24.16772 2.383897  22.50176 3.091232  1.665958       3.903675 
1 1 1 22 21 4  o 9.417803 2.746725  0.2326511      0.8225734 0.3891019E-01  1.056123  0.5314200      1.311509  8.473345 3.591518  10.36226 4.156801  -1.888917      5.493450 
1 1 1 22 21 5  o 37.63357 1.376885  14.43279       0.9981875 15.04714       1.268304  13.43293       1.618017  38.72659 1.637510  36.54055 2.214002  2.186039       2.753769 
1 1 1 22 21 6  o 9.392048 2.807317  0.7583196E-01  0.8576801 -0.5695961E-01 1.046444  0.3476049      1.497042  8.233682 3.535120  10.55041 4.362001  -2.316731      5.614635 
1 1 1 22 21 7  f 19.43538 4.221395  3.928813       1.419412  3.270481       4.012964  4.022954       1.517509  19.43370 7.414454  19.43706 4.038143  -0.3358841E-02 8.442791 
1 1 1 22 21 8  f 53.56962 1.353242  29.05586       1.380615  29.45175       1.715602  28.32831       2.325730  54.14617 1.584232  52.99307 2.194372  1.153099       2.706485 
1 1 1 22 21 9  o 12.09695 3.806828  0.1086511      1.395245  0.4625925      1.493636  -2.315423      3.908878  10.65766 4.374801  13.53624 6.231282  -2.878577      7.613657 
1 1 1 22 21 10 o 17.38044 3.205778  3.459719       1.200059  4.694129       1.558735  1.663151       1.880460  20.97791 3.859704  13.78296 5.119642  7.194949       6.411555 
1 1 1 22 21 11 o 36.64297 1.907639  13.73342       1.329900  13.64373       1.643773  13.90337       2.262751  36.61198 2.244857  36.67396 3.084956  -0.6198120E-01 3.815277 
1 1 1 22 21 12 o 28.80619 2.380774  8.410984       1.322182  7.675163       1.635574  9.798713       2.246137  27.18310 3.008440  30.42929 3.690748  -3.246189      4.761548 
1 1 1 22 21 13 o 15.28942 4.248520  2.087007       2.191401  -6.376225      5.173729  3.937314       2.419121  12.56997 6.149545  18.00886 5.863683  -5.438892      8.497040 
1 1 1 22 21 14 o 13.69670 6.232213  0.4190052      3.755682  0.4190052      3.755682  ?              ?         13.69670 6.232213  ?        ?         ?              ?        
1 1 1 22 21 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 22 22 0  f 41.08369 2.368298  16.82862       1.212681  16.69640       1.286955  17.87599       3.622033  40.74900 1.584330  41.41839 4.463770  0.000000       0.000000 
1 1 1 22 22 1  o 53.62532 0.9694599 28.73668       1.026629  28.40981       1.345361  29.19238       1.588487  53.26709 1.262844  53.98354 1.471270  -0.7164497     1.938920 
1 1 1 22 22 2  o 83.53210 1.210047  69.94034       1.972678  69.91154       2.527245  69.98525       3.155906  83.53258 1.512730  83.53162 1.889049  0.9613037E-03  2.420095 
1 1 1 22 22 3  o 111.7799 1.433387  125.6816       3.092625  126.2499       3.898693  124.7170       5.079032  112.1845 1.737625  111.3753 2.280142  0.8092194      2.866773 
1 1 1 22 22 4  o 44.05343 1.230300  19.21685       1.044239  18.53901       1.300980  20.44442       1.750778  42.99619 1.512902  45.11067 1.940537  -2.114487      2.460601 
1 1 1 22 22 5  f 37.10863 1.640505  13.90754       1.212415  14.55937       1.666000  13.17365       1.767746  38.04914 2.189274  36.16812 2.443790  1.881023       3.281011 
1 1 1 22 22 6  o 67.40117 1.369682  45.64277       1.845401  47.44052       2.659324  43.97300       2.562927  68.68017 1.936020  66.12217 1.938024  2.557999       2.739364 
1 1 1 22 22 7  o 12.54139 3.019699  1.485096       0.8444505 1.476501       0.9938056 1.507421       1.601631  12.01067 3.740362  13.07211 4.741733  -1.061438      6.039399 
1 1 1 22 22 8  o 35.03920 1.836550  12.35741       1.287025  12.35741       1.287025  ?              ?         35.03920 1.836550  ?        ?         ?              ?        
1 1 1 22 22 9  o 39.24181 1.752966  15.99814       1.341144  18.43294       1.808376  13.02211       1.999291  42.71539 2.116774  35.76822 2.794786  6.947163       3.505933 
1 1 1 22 22 10 o 10.14265 2.987840  -0.1754530     1.141382  1.294343       1.492418  -2.246475      1.771553  12.21009 4.555836  8.075213 3.866926  4.134877       5.975681 
1 1 1 22 22 11 o 33.55371 2.085316  12.01902       1.349203  13.80450       1.786294  9.647484       2.058690  36.72804 2.431786  30.37939 3.388301  6.348652       4.170631 
1 1 1 22 22 12 o 17.59743 3.456368  3.850364       1.302303  4.657809       1.539124  1.815298       2.443467  20.64940 3.869792  14.54548 5.728057  6.103922       6.912737 
1 1 1 22 22 13 o 17.05184 4.613172  3.421304       2.059889  2.873533       4.212668  3.593428       2.361451  16.96343 7.180685  17.14025 5.793374  -0.1768284     9.226343 
1 1 1 22 22 14 o 12.11788 5.662813  -0.5501860     3.386926  -0.5501860     3.386926  ?              ?         12.11788 5.662813  ?        ?         ?              ?        
1 1 1 22 22 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 22 23 0  o 56.03596 1.936346  31.30576       1.474655  31.14242       1.584871  32.35913       4.024712  55.72069 1.424219  56.35123 3.601298  0.000000       0.000000 
1 1 1 22 23 1  o 41.70503 1.019086  17.49256       0.8328344 17.73775       1.079194  17.13153       1.309562  42.07763 1.282385  41.33243 1.584182  0.7452011      2.038172 
1 1 1 22 23 2  o 72.08498 1.144983  52.29554       1.635290  53.44460       2.182658  50.82518       2.469025  73.00737 1.494821  71.16257 1.734778  1.844795       2.289966 
1 1 1 22 23 3  o 12.35637 2.800987  1.537898       0.7820860 1.717204       0.9963850 1.250132       1.262258  12.84363 3.685485  11.86910 4.218924  0.9745331      5.601974 
1 1 1 22 23 4  o 24.95584 3.065760  4.839096       0.8848967 4.501551       0.9212964 8.859367       3.179518  21.15765 2.177218  28.75404 5.731950  -7.596395      6.131519 
1 1 1 22 23 5  o 53.28939 1.384329  28.55443       1.475204  28.48203       2.068253  28.62940       2.104733  53.22285 1.943012  53.35593 1.972352  -0.1330872     2.768658 
1 1 1 22 23 6  o 25.59213 2.181187  6.669614       1.114160  6.127406       1.560829  7.232931       1.590922  24.51663 3.183206  26.66764 2.982870  -2.151009      4.362374 
1 1 1 22 23 7  o 24.57766 3.789042  8.133431       1.131014  8.543653       1.184722  3.914319       3.799422  29.11562 2.034514  20.03969 7.299870  9.075928       7.578084 
1 1 1 22 23 8  o 46.38923 1.539661  21.18963       1.231209  20.67365       1.410951  22.83661       2.520805  45.35022 1.555617  47.42823 2.657494  -2.078011      3.079321 
1 1 1 22 23 9  o 45.99944 1.730591  20.85591       1.560022  15.90231       2.037648  27.87165       2.424965  39.55269 2.575866  52.44618 2.311860  -12.89349      3.461182 
1 1 1 22 23 10 o 17.30927 3.243810  3.350885       1.134002  3.521365       1.477348  3.106369       1.769285  17.89245 4.196528  16.72609 4.947562  1.166367       6.487620 
1 1 1 22 23 11 o 34.21207 2.027832  12.22832       1.371264  13.14843       1.853477  11.11571       2.038173  35.75332 2.592035  32.67081 3.119257  3.082504       4.055665 
1 1 1 22 23 12 o 33.08138 3.434313  0.000000       0.000000  ?              ?         11.57907       2.272236  ?        ?         33.08138 3.434313  ?              ?        
1 1 1 22 23 13 o 14.98661 4.642626  1.604004       2.684759  0.5660201      3.941503  2.502437       3.666989  14.21881 6.443365  15.75441 6.685729  -1.535595      9.285253 
1 1 1 22 23 14 o 13.34577 6.036121  0.9559976      3.442618  0.9559976      3.442618  ?              ?         13.34577 6.036121  ?        ?         ?              ?        
1 1 1 22 24 0  o 11.19847 4.584702  1.061904       0.8605679 0.9427692      0.8869599 2.974893       3.554193  7.993747 4.214198  14.40319 8.143618  0.000000       0.000000 
1 1 1 22 24 1  o 48.24332 0.9518182 23.43507       0.9081711 24.12642       1.208294  22.53738       1.376845  49.07361 1.231104  47.41302 1.451969  1.660587       1.903636 
1 1 1 22 24 2  o 28.73427 1.782868  8.146788       1.010562  9.362987       1.598415  7.336964       1.304316  30.47497 2.622505  26.99356 2.415975  3.481405       3.565735 
1 1 1 22 24 3  o 41.46278 1.359602  17.26844       1.127434  17.15740       1.588272  17.38121       1.600666  41.32857 1.921518  41.59700 1.924016  -0.2684326     2.719204 
1 1 1 22 24 4  f 47.91102 1.271702  23.00812       1.159135  22.87703       1.431399  23.25784       1.975627  47.74889 1.498881  48.07315 2.054814  -0.3242531     2.543405 
1 1 1 22 24 5  o 54.51571 1.359383  29.92974       1.482116  30.13861       2.105202  29.72448       2.086974  54.70393 1.924178  54.32749 1.920735  0.3764458      2.718765 
1 1 1 22 24 6  o 37.77464 2.529916  16.97675       1.256162  17.97919       1.366691  11.52036       3.188540  42.30085 1.615441  33.24843 4.795023  9.052422       5.059832 
1 1 1 22 24 7  o 20.14035 2.371927  4.160057       0.8493549 4.082873       1.010715  4.345572       1.566952  20.08092 2.516605  20.19979 4.021299  -0.1188717     4.743854 
1 1 1 22 24 8  o 33.85487 1.774337  10.91189       1.002632  10.37267       1.126840  12.96129       2.196810  32.09362 1.755552  35.61613 3.084010  -3.522511      3.548673 
1 1 1 22 24 9  o 17.90040 2.779517  3.745786       0.8862303 4.132307       1.033879  2.674984       1.720831  20.11044 2.570505  15.69037 4.929034  4.420068       5.559035 
1 1 1 22 24 10 o 16.33071 3.042738  2.981715       0.9503803 3.072752       1.125953  2.756156       1.772313  16.86367 3.457406  15.79776 5.007929  1.065914       6.085475 
1 1 1 22 24 11 o 33.86151 4.920515  12.84178       2.453540  15.89384       6.210950  12.27743       2.670763  33.77897 9.020476  33.94405 3.934067  -0.1650772     9.841030 
1 1 1 22 24 12 f 12.89177 3.977502  0.4157973      1.984917  -7.150538      4.910652  1.893426       2.170096  11.82014 5.821427  13.96340 5.421538  -2.143259      7.955004 
1 1 1 22 24 13 o 21.25866 4.808721  5.857882       2.699375  1.402659       3.602420  11.56245       4.076344  14.39438 6.361461  28.12295 7.212974  -13.72857      9.617441 
1 1 1 22 24 14 o 12.53406 5.798067  0.5226238E-01  3.437469  0.5226238E-01  3.437469  ?              ?         12.53406 5.798067  ?        ?         ?              ?        
1 1 1 22 25 0  o 26.97274 4.393185  11.34814       1.007141  11.84169       1.050648  5.756359       3.536450  34.28325 1.538969  19.66222 8.650542  0.000000       0.000000 
1 1 1 22 25 1  o 15.32758 1.915995  2.213881       0.5533585 1.419727       0.6896963 3.648750       0.9270676 11.62627 2.958091  19.02889 2.435947  -7.402620      3.831990 
1 1 1 22 25 2  o 20.50626 1.919300  4.266247       0.7759487 3.391575       1.079401  5.201643       1.116241  18.30305 2.948692  22.70946 2.457655  -4.406416      3.838600 
1 1 1 22 25 3  o 45.71572 1.376617  20.87151       1.243388  22.06357       1.935773  20.03426       1.622300  46.79908 2.068174  44.63235 1.817403  2.166729       2.753234 
1 1 1 22 25 4  o 57.14277 1.277519  32.21163       1.426272  35.79776       2.323638  30.04373       1.806657  59.61560 1.948850  54.66994 1.652331  4.945663       2.555037 
1 1 1 22 25 5  o 54.27083 1.774322  29.82211       1.413782  29.83759       1.544169  29.74187       3.515318  54.52425 1.416039  54.01740 3.253875  0.5068512      3.548644 
1 1 1 22 25 6  o 22.19030 2.224870  5.317163       0.8574756 5.661547       1.030039  4.539761       1.547589  23.68576 2.174385  20.69483 3.882297  2.990931       4.449739 
1 1 1 22 25 7  o 27.78108 2.119787  8.200127       1.124007  10.34485       1.536206  5.729052       1.648948  31.95325 2.403833  23.60891 3.492216  8.344345       4.239573 
1 1 1 22 25 8  o 26.55457 2.039539  7.338647       0.9598233 7.498269       1.130197  6.925676       1.817897  27.22364 2.075763  25.88549 3.511421  1.338154       4.079077 
1 1 1 22 25 9  o 11.92619 3.089733  0.8705229      0.9264644 0.2499803      1.100970  2.375993       1.714849  8.914778 3.716558  14.93759 4.936902  -6.022815      6.179466 
1 1 1 22 25 10 o 20.79878 3.135223  4.882307       1.255611  5.203159       1.665754  4.460132       1.910755  21.81210 3.964812  19.78547 4.857855  2.026638       6.270446 
1 1 1 22 25 11 o 29.71392 4.135953  10.08417       1.848624  10.81733       4.415880  9.928381       2.035578  28.69838 7.579872  30.72946 3.312096  -2.031084      8.271907 
1 1 1 22 25 12 o 22.51448 5.286426  7.395751       2.777874  7.191737       4.324679  7.539048       3.624444  21.89245 7.806413  23.13651 7.130575  -1.244051      10.57285 
1 1 1 22 25 13 o 22.46768 4.999282  8.349570       2.498799  8.206448       3.334422  8.532909       3.773917  22.72329 6.806826  22.21206 7.323824  0.5112247      9.998564 
1 1 1 22 25 14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 22 26 0  o 73.78946 1.898164  55.24276       2.502799  55.52547       2.952395  54.52074       4.718286  74.30110 1.989936  73.27782 3.232995  0.000000       0.000000 
1 1 1 22 26 1  o 10.14287 2.491621  0.9400306      0.5587425 0.9680712      0.6392357 0.8492477      1.150187  9.746096 2.992716  10.53964 3.984514  -0.7935429     4.983242 
1 1 1 22 26 2  o 11.84930 3.260588  0.8114895      1.164073  1.661306       1.610568  -0.1180377     1.684409  13.41586 4.765910  10.28275 4.451050  3.133113       6.521176 
1 1 1 22 26 3  f 39.76770 1.640979  16.61582       1.097224  17.21849       1.262879  14.76000       2.216106  41.40785 1.524926  38.12755 2.906174  3.280304       3.281958 
1 1 1 22 26 4  o 74.50615 1.188513  55.86629       1.740336  56.14688       2.263941  55.46095       2.721035  74.77189 1.513899  74.24040 1.832584  0.5314865      2.377026 
1 1 1 22 26 5  o 88.87434 1.276664  79.40318       2.215474  79.10684       2.838912  79.86478       3.543135  88.72236 1.599885  89.02634 1.989936  -0.3039780     2.553327 
1 1 1 22 26 6  o 37.26736 2.238812  15.10456       1.134456  15.47260       1.228073  12.96293       2.962411  39.22666 1.565355  35.30807 4.195090  3.918587       4.477624 
1 1 1 22 26 7  o 51.19777 1.245703  25.80945       1.205539  24.64566       1.465666  28.24359       2.119678  49.51126 1.480134  52.88428 2.004071  -3.373028      2.491405 
1 1 1 22 26 8  o 47.08871 1.325525  22.75995       1.173738  23.42437       1.445952  21.47636       2.009762  48.21213 1.499573  45.96530 2.186173  2.246826       2.651051 
1 1 1 22 26 9  o 9.825761 2.915851  0.2478463      0.8736580 0.6524700E-01  1.023168  0.7393028      1.678572  8.237005 3.514666  11.41452 4.653587  -3.177511      5.831703 
1 1 1 22 26 10 o 24.53618 4.666065  7.198029       1.839027  6.856991       5.245188  7.245827       1.963680  22.92405 8.543386  26.14832 3.754888  -3.224272      9.332129 
1 1 1 22 26 11 o 14.30766 4.584603  -0.6788932     2.839298  2.177114       4.342732  -2.811198      3.752391  16.60620 7.167037  12.00913 5.719084  4.597066       9.169206 
1 1 1 22 26 12 o 14.34225 4.471654  1.402062       2.517756  0.6296675      3.646359  2.105870       3.480703  13.73054 6.211051  14.95396 6.434719  -1.223424      8.943308 
1 1 1 22 26 13 o 13.40611 4.160789  1.323141       2.139553  1.257841       3.163094  1.378216       2.904933  13.47678 5.957800  13.33543 5.809755  0.1413546      8.321577 
1 1 1 22 27 0  o 11.80119 4.669039  0.3051451      0.7810965 0.6139487E-01  0.8001648 5.237346       3.599376  5.270230 3.396528  18.33216 8.698466  0.000000       0.000000 
1 1 1 22 27 1  o 54.39608 0.8744144 29.90416       0.9261712 30.75043       1.191011  28.60953       1.473114  55.39555 1.075006  53.39661 1.379407  1.998940       1.748829 
1 1 1 22 27 2  o 16.52388 2.398819  2.812574       0.7821186 3.982099       1.163283  1.847783       1.056567  19.79799 2.937881  13.24977 3.792912  6.548223       4.797638 
1 1 1 22 27 3  o 15.86842 2.365463  2.821669       0.7327603 3.655290       0.9609778 1.663698       1.132603  19.00216 2.528601  12.73467 3.998479  6.267490       4.730926 
1 1 1 22 27 4  o 45.00277 1.158025  20.54525       1.026806  21.60922       1.362270  19.14556       1.562478  46.38739 1.468363  43.61814 1.791088  2.769249       2.316049 
1 1 1 22 27 5  o 33.81802 1.404154  11.66895       0.9210514 12.11618       1.180871  10.97421       1.471778  34.69456 1.701810  32.94148 2.233928  1.753082       2.808307 
1 1 1 22 27 6  o 22.85238 2.021290  5.230971       0.8698921 5.054296       1.056685  5.602472       1.532279  22.33307 2.365740  23.37168 3.278068  -1.038612      4.042580 
1 1 1 22 27 7  o 32.93133 1.513530  10.90407       0.9349154 10.70715       1.135154  11.31933       1.648394  32.55707 1.743329  33.30558 2.474651  -0.7485085     3.027060 
1 1 1 22 27 8  o 40.57870 1.426930  15.42376       1.081110  13.38631       1.282358  20.43038       2.010194  36.37683 1.762603  44.78057 2.244494  -8.403748      2.853861 
1 1 1 22 27 9  o 8.642105 2.791268  -1.039333      1.120227  -0.5613195E-01 1.492576  -2.307562      1.695173  9.572335 4.167367  7.711875 3.714533  1.860460       5.582536 
1 1 1 22 27 10 o 18.28201 4.867654  3.666074       2.622702  0.6656754      4.195136  5.591193       3.360356  15.50441 6.856800  21.05960 6.910899  -5.555188      9.735309 
1 1 1 22 27 11 o 13.13334 4.132058  -0.2753354     2.309614  -2.849501      3.338141  2.088537       3.198884  11.09650 5.312367  15.17018 6.330432  -4.073685      8.264116 
1 1 1 22 27 12 o 11.16023 3.734385  -1.330271      2.207631  -1.063775      2.975511  -1.656602      3.292645  11.11480 5.218348  11.20567 5.343350  -0.9087467E-01 7.468771 
1 1 1 22 27 13 o 11.31610 3.705181  -1.688153      2.033501  2.366391       3.162334  -4.546703      2.655276  14.25424 6.133502  8.377964 4.158558  5.876279       7.410361 
1 1 1 22 28 0  o 101.2122 1.937558  107.1627       3.370587  111.1558       3.923291  95.90966       6.586136  105.2045 1.865914  97.21988 3.396306  0.000000       0.000000 
1 1 1 22 28 1  o 57.99586 1.093645  34.35481       1.109147  34.97987       1.293541  32.61919       2.155499  59.07539 1.094822  56.91633 1.893568  2.159061       2.187289 
1 1 1 22 28 2  o 24.17732 1.556236  5.931919       0.7467468 5.105591       1.057811  6.752793       1.054316  22.47369 2.353444  25.88095 2.036858  -3.407253      3.112473 
1 1 1 22 28 3  o 61.56438 1.077282  38.19232       1.321536  39.53259       1.812921  36.67260       1.930481  62.73530 1.444897  60.39346 1.598254  2.341846       2.154563 
1 1 1 22 28 4  o 7.837546 2.450255  -0.2871899     0.7340025 -0.3484962     0.9292283 -0.1854690     1.196947  7.154682 3.189499  8.520410 3.720496  -1.365727      4.900510 
1 1 1 22 28 5  o 57.20863 1.163201  33.01840       1.310738  33.39458       1.716725  32.49259       2.029649  57.63376 1.489340  56.78351 1.787181  0.8502464      2.326403 
1 1 1 22 28 6  o 29.89595 1.564069  9.216619       0.8744017 9.486532       1.071874  8.679665       1.511817  30.64804 1.748683  29.14386 2.593715  1.504183       3.128138 
1 1 1 22 28 7  f 65.67170 1.249091  43.24577       1.583785  42.24247       1.984700  45.00484       2.627986  64.72154 1.533261  66.62186 1.972315  -1.900314      2.498183 
1 1 1 22 28 8  o 26.31804 2.293138  7.045239       1.191012  5.852910       1.551360  8.756758       1.858682  23.66425 3.277855  28.97184 3.207738  -5.307589      4.586276 
1 1 1 22 28 9  o 15.54480 4.511440  1.651322       2.381759  -2.236351      4.408010  3.254335       2.830520  13.82207 6.459612  17.26752 6.299665  -3.445457      9.022881 
1 1 1 22 28 10 o 28.82879 4.244546  10.69115       2.438595  6.324710       3.528975  14.68169       3.373653  21.61852 7.082168  36.03905 4.680553  -14.42053      8.489092 
1 1 1 22 28 11 o 16.27913 4.639324  2.902095       2.298903  1.450831       2.915543  5.287421       3.737834  13.71147 5.894334  18.84678 7.165900  -5.135304      9.278647 
1 1 1 22 28 12 o 16.47988 4.384617  3.608570       2.056156  5.327616       2.940106  1.962960       2.876620  18.98519 6.464332  13.97457 5.925527  5.010625       8.769234 
1 1 1 22 29 0  o 12.31565 4.354854  1.611244       0.6794948 1.578660       0.6919258 2.493689       3.600858  11.14397 3.538667  13.48732 7.958446  0.000000       0.000000 
1 1 1 22 29 1  o 66.15328 1.146202  43.89289       1.516501  43.89289       1.516501  ?              ?         66.15328 1.146202  ?        ?         ?              ?        
1 1 1 22 29 2  o 50.22092 1.079862  25.35072       1.084051  25.50887       1.560969  25.20339       1.506635  50.36825 1.549556  50.07359 1.504421  0.2946587      2.159724 
1 1 1 22 29 3  o 31.18330 1.358448  9.637438       0.8384472 7.984866       1.112015  11.81469       1.276395  28.13103 1.976492  34.23556 1.864136  -6.104528      2.716896 
1 1 1 22 29 4  o 10.34536 2.852919  0.7644740      0.8224943 1.004943       0.9707981 0.1527986      1.548318  10.46627 3.701965  10.22445 4.341895  0.2418203      5.705838 
1 1 1 22 29 5  o 39.63499 1.267029  15.89859       0.9824801 15.98116       1.266600  15.77386       1.556718  39.80882 1.590854  39.46117 1.972468  0.3476524      2.534057 
1 1 1 22 29 6  o 31.41543 1.712899  10.05413       1.074512  10.88325       1.556071  9.298447       1.485559  32.66141 2.382125  30.16946 2.462025  2.491951       3.425797 
1 1 1 22 29 7  o 17.29684 2.897753  3.297693       0.9797311 3.198706       1.291963  3.431650       1.502945  17.05762 3.874379  17.53605 4.310112  -0.4784298     5.795506 
1 1 1 22 29 8  o 26.61604 5.172453  0.000000       0.000000  ?              ?         8.073303       2.655149  ?        ?         26.61604 5.172453  ?              ?        
1 1 1 22 29 9  o 18.23327 4.793567  3.967337       2.386659  2.737599       3.693980  4.848511       3.126937  16.83342 6.889857  19.63312 6.666559  -2.799696      9.587134 
1 1 1 22 29 10 f 14.34214 4.404808  1.339566       2.346958  1.795101       3.031099  0.6576014      3.708685  14.53523 6.118805  14.14904 6.337946  0.3861837      8.809616 
1 1 1 22 29 11 o 27.98723 6.534082  0.000000       0.000000  ?              ?         11.45092       3.594515  ?        ?         27.98723 6.534082  ?              ?        
1 1 1 22 29 12 o 16.69749 4.352834  4.060588       1.964127  5.330849       2.830298  2.880562       2.727919  18.64012 6.342467  14.75486 5.963368  3.885253       8.705667 
1 1 1 22 30 0  o 74.36443 1.951457  59.36293       2.198490  61.37044       2.445817  50.91570       5.017094  78.17725 1.565677  70.55162 3.575107  0.000000       0.000000 
1 1 1 22 30 1  o 58.81410 1.091627  34.69210       1.284062  34.69210       1.284062  ?              ?         58.81410 1.091627  ?        ?         ?              ?        
1 1 1 22 30 2  o 47.37851 1.080870  22.58726       1.023713  21.69593       1.442258  23.49229       1.453303  46.43174 1.553094  48.32528 1.503668  -1.893539      2.161740 
1 1 1 22 30 3  o 18.05204 2.034790  3.325137       0.7323571 3.141715       0.9891705 3.547657       1.089503  17.51200 2.824265  18.59208 2.930018  -1.080080      4.069580 
1 1 1 22 30 4  o 11.59448 2.953201  1.135550       0.7985556 0.9611265      0.9329606 1.613491       1.544357  10.19927 3.626925  12.98970 4.661652  -2.790431      5.906402 
1 1 1 22 30 5  o 55.86712 1.308722  31.72857       1.455905  29.58914       2.110365  33.67155       2.011138  54.02370 1.953184  57.71054 1.742436  -3.686840      2.617444 
1 1 1 22 30 6  o 60.18246 1.368448  36.68089       1.629794  37.42972       2.502838  36.12960       2.147504  60.65208 2.063274  59.71284 1.798193  0.9392395      2.736896 
1 1 1 22 30 7  f 40.05472 6.333036  18.77808       5.073360  18.77808       5.073360  ?              ?         40.05472 6.333036  ?        ?         ?              ?        
1 1 1 22 30 8  o 15.67587 4.307302  2.188098       1.932523  3.560851       3.018592  1.234685       2.515642  17.68248 6.500245  13.66926 5.653160  4.013225       8.614604 
1 1 1 22 30 9  o 15.51356 4.414052  2.376134       2.028386  2.961634       3.400074  2.052618       2.527394  16.49925 6.662070  14.52787 5.792430  1.971376       8.828104 
1 1 1 22 30 10 o 14.15570 5.863852  1.957326       2.713537  1.957326       2.713537  ?              ?         14.15570 5.863852  ?        ?         ?              ?        
1 1 1 22 30 11 o 10.12443 3.453441  -2.960911      2.136518  -4.464370      3.038870  -1.491355      3.004411  9.305175 4.582856  10.94369 5.167440  -1.638517      6.906881 
1 1 1 22 31 0  o 18.68933 4.462206  4.895856       0.7455268 4.929934       0.7580589 3.890667       4.117086  21.94199 1.749167  15.43668 8.751317  0.000000       0.000000 
1 1 1 22 31 1  o 46.34863 0.8845140 21.89167       0.7937961 22.88360       1.016933  20.34474       1.269956  47.74465 1.064971  44.95261 1.412550  2.792038       1.769028 
1 1 1 22 31 2  o 37.59921 1.163763  14.21014       0.8699695 14.79579       1.313886  13.75292       1.160912  38.27086 1.716561  36.92756 1.571877  1.343304       2.327527 
1 1 1 22 31 3  o 42.49074 1.333673  18.12750       1.096996  18.88686       1.808947  17.68580       1.379628  43.12654 2.097255  41.85493 1.648107  1.271610       2.667346 
1 1 1 22 31 4  o 26.18010 1.780806  7.050995       0.9279709 6.496555       1.340338  7.561428       1.286043  25.15025 2.664663  27.20994 2.363186  -2.059698      3.561611 
1 1 1 22 31 5  f 17.26464 2.695883  3.248106       0.9085931 2.675470       1.243240  3.904587       1.331149  15.55849 3.979279  18.97078 3.638197  -3.412285      5.391766 
1 1 1 22 31 6  o 31.55469 4.254969  14.10709       2.168021  7.221019       4.397770  16.31792       2.491864  23.53875 7.906021  39.57063 3.148629  -16.03189      8.509937 
1 1 1 22 31 7  o 12.37671 3.704189  0.7173200      1.539459  -2.500943      3.438465  1.524152       1.721652  11.85880 5.578514  12.89462 4.874859  -1.035828      7.408379 
1 1 1 22 31 8  o 33.14715 3.616695  13.01000       2.251873  11.68339       3.529877  13.92041       2.924205  30.76904 5.948376  35.52525 4.115672  -4.756210      7.233390 
1 1 1 22 31 9  o 26.60540 3.911365  8.603863       2.071618  5.222697       2.699946  13.44379       3.230286  19.53571 6.179891  33.67509 4.796254  -14.13938      7.822730 
1 1 1 22 31 10 o 15.75719 5.906176  3.523540       2.513885  3.523540       2.513885  ?              ?         15.75719 5.906176  ?        ?         ?              ?        
1 1 1 22 31 11 o 12.19641 3.819286  0.2126219      1.954339  2.777117       2.834566  -2.111027      2.698179  14.60944 6.016810  9.783375 4.705930  4.826063       7.638572 
1 1 1 22 32 0  o 40.00696 2.809339  19.84830       1.119636  20.54851       1.178584  13.36907       3.585154  45.20318 1.306058  34.81073 5.464774  0.000000       0.000000 
1 1 1 22 32 1  o 34.04371 1.342463  11.57080       0.8289745 12.16530       1.557066  11.33564       0.9793013 34.55238 2.253196  33.53505 1.460116  1.017334       2.684927 
1 1 1 22 32 2  o 31.49848 1.494381  9.826163       0.8882915 10.90116       1.570352  9.320338       1.077193  32.65263 2.404633  30.34432 1.774949  2.308310       2.988763 
1 1 1 22 32 3  o 48.47611 1.299213  24.19175       1.229420  21.89103       1.906144  25.83059       1.608764  46.38931 2.054508  50.56291 1.590854  -4.173595      2.598426 
1 1 1 22 32 4  f 46.89960 1.332118  22.38588       1.229443  21.99624       1.907913  22.66256       1.607755  46.48442 2.052207  47.31477 1.698999  -0.8303528     2.664235 
1 1 1 22 32 5  o 25.82827 4.075907  9.282822       1.748592  4.833032       4.098305  10.27314       1.933404  20.22841 7.549226  31.42812 3.075914  -11.19971      8.151814 
1 1 1 22 32 6  o 38.67504 3.420726  18.35575       2.218230  12.04763       3.754945  21.73728       2.749228  31.69182 6.143403  45.65826 3.010658  -13.96644      6.841452 
1 1 1 22 32 7  o 30.83422 3.692096  11.65974       2.047006  9.342855       3.406336  12.96939       2.561019  27.04233 6.391425  34.62612 3.698103  -7.583786      7.384192 
1 1 1 22 32 8  o 15.03535 4.059509  2.542610       1.813519  0.7061675      2.897470  3.725380       2.325307  13.01009 5.733150  17.06061 5.748865  -4.050521      8.119018 
1 1 1 22 32 9  o 17.49643 4.258124  4.155256       1.912681  2.259115       2.597341  6.401734       2.827124  14.04253 5.767416  20.95033 6.266050  -6.907798      8.516248 
1 1 1 22 32 10 o 11.96776 3.735441  0.1051271      1.854339  -2.035349      2.570865  2.426389       2.677232  9.675477 4.639265  14.26005 5.855878  -4.584569      7.470882 
1 1 1 22 33 0  o 19.76977 4.777925  4.972261       1.331609  4.842540       1.429455  5.823684       3.662164  20.88748 3.766019  18.65205 8.782447  0.000000       0.000000 
1 1 1 22 33 1  o 23.65786 1.681979  5.654350       0.7301560 5.928333       1.341973  5.539133       0.8702425 23.95195 2.801386  23.36376 1.862376  0.5881844      3.363958 
1 1 1 22 33 2  o 16.17853 4.103405  1.756256       1.084026  5.133233       3.615254  1.422642       1.136311  20.53396 7.155514  11.82310 4.018749  8.710859       8.206810 
1 1 1 22 33 3  o 51.36376 2.803965  31.46209       2.235722  22.33022       4.619390  34.25550       2.554889  44.79424 5.156233  57.93328 2.205027  -13.13904      5.607931 
1 1 1 22 33 4  f 31.26220 3.791090  14.09641       1.714565  6.517278       3.643909  16.25155       1.943104  22.72093 7.178550  39.80346 2.440873  -17.08254      7.582180 
1 1 1 22 33 5  o 20.59356 4.019514  5.135936       1.529650  4.638138       3.402997  5.261985       1.712397  19.41665 6.924652  21.77048 4.083523  -2.353834      8.039027 
1 1 1 22 33 6  o 14.55866 4.092992  1.906437       1.621798  2.581619       3.156397  1.664247       1.890422  15.93526 6.425277  13.18205 5.072096  2.753208       8.185985 
1 1 1 22 33 7  o 17.55080 3.769403  3.756839       1.779093  0.7530102E-01  2.718059  6.516397       2.353228  12.11278 5.425834  22.98882 5.233919  -10.87605      7.538805 
1 1 1 22 33 8  o 13.04872 3.891061  1.360581       1.749990  2.098614       2.532303  0.6859134      2.421156  14.03634 5.718023  12.06110 5.278790  1.975246       7.782121 
1 1 1 22 33 9  o 11.50599 3.639145  0.2546835      1.712226  0.7015707      2.503612  -0.1380044     2.346885  12.09055 5.328427  10.92142 4.957960  1.169122       7.278290 
1 1 1 22 34 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 22 34 1  o 18.84077 6.563769  4.141245       3.041862  4.141245       3.041862  ?              ?         18.84077 6.563769  ?        ?         ?              ?        
1 1 1 22 34 2  o 11.39713 3.369488  0.7850453      1.040508  -0.5412573     2.767913  1.003316       1.122867  12.13815 5.455229  10.65611 3.956547  1.482037       6.738975 
1 1 1 22 34 3  o 10.07011 3.336737  -0.9234453     1.206505  -0.6517208     3.014334  -0.9752812     1.316566  12.45198 5.639163  7.688246 3.568624  4.763734       6.673473 
1 1 1 22 34 4  o 20.89804 3.175459  6.662424       1.492084  -0.4115972     2.986680  9.015147       1.722427  12.46705 5.631323  29.32903 2.936387  -16.86198      6.350919 
1 1 1 22 34 5  o 28.04522 3.430476  11.77858       1.595901  4.015220       2.896668  15.16209       1.912306  17.89308 6.388012  38.19736 2.503192  -20.30428      6.860953 
1 1 1 22 34 6  f 13.07539 3.836197  1.383369       1.577532  1.666027       2.723879  1.240714       1.935097  13.89287 5.822135  12.25791 4.996837  1.634957       7.672395 
1 1 1 22 34 7  o 13.64911 3.806975  1.923701       1.631472  0.2669900      2.637444  2.950539       2.076400  11.96494 5.352560  15.33328 5.415011  -3.368340      7.613951 
1 1 1 22 34 8  o 11.41955 3.462789  -0.2880156     1.662019  -3.782776      2.496761  2.492795       2.227173  8.529606 4.201601  14.30950 5.505467  -5.779890      6.925578 
1 1 1 22 34 9  o 13.68538 4.008096  2.189229       1.802851  1.829835       2.636067  2.505060       2.471149  13.27110 5.651384  14.09966 5.685174  -0.8285580     8.016192 
1 1 1 22 35 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 22 35 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 22 35 2  o 34.65820 4.076191  13.17325       2.825469  13.17325       2.825469  ?              ?         34.65820 4.076191  ?        ?         ?              ?        
1 1 1 22 35 3  o 16.09708 6.155703  2.919701       2.771332  2.919701       2.771332  ?              ?         16.09708 6.155703  ?        ?         ?              ?        
1 1 1 22 35 4  o 37.51249 2.435383  0.000000       0.000000  ?              ?         14.63408       1.827146  ?        ?         37.51249 2.435383  ?              ?        
1 1 1 22 35 5  o 14.64946 3.506331  2.700094       1.303465  0.9118184      2.451129  3.405201       1.539135  12.48468 5.386298  16.81424 4.490572  -4.329554      7.012663 
1 1 1 22 35 6  f 11.69359 3.430536  1.112349       1.236989  0.9326740      2.318558  1.183841       1.462526  12.14408 5.238973  11.24310 4.430291  0.9009819      6.861073 
1 1 1 22 35 7  o 15.65209 5.397359  0.000000       0.000000  ?              ?         3.201057       2.052339  ?        ?         15.65209 5.397359  ?              ?        
1 1 1 22 35 8  o 14.35336 3.837249  2.402424       1.719187  -0.6371897E-01 2.571104  4.396681       2.312070  11.16159 5.102608  17.54513 5.732478  -6.383542      7.674497 
1 1 1 22 36 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 22 36 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 22 36 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 22 36 3  o 11.71056 4.715851  1.171558       1.697272  1.171558       1.697272  ?              ?         11.71056 4.715851  ?        ?         ?              ?        
1 1 1 22 36 4  o 9.022339 4.361340  -2.751385      2.396800  -2.751385      2.396800  ?              ?         9.022339 4.361340  ?        ?         ?              ?        
1 1 1 22 36 5  o 14.09924 3.640933  2.522786       1.315444  2.599364       2.152239  2.477120       1.662010  14.21983 5.428538  13.97865 4.853509  0.2411776      7.281867 
1 1 1 22 36 6  o 13.32572 5.550353  1.734722       2.451966  1.734722       2.451966  ?              ?         13.32572 5.550353  ?        ?         ?              ?        
1 1 1 22 36 7  o 11.97816 3.409966  0.5153221      1.566742  -3.319185      2.431857  3.236285       2.048541  8.530054 4.184478  15.42626 5.385314  -6.896205      6.819932 
1 1 1 22 37 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 22 37 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 22 37 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 22 37 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 22 37 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 22 37 5  o 13.61942 5.611911  2.020798       2.467133  2.020798       2.467133  ?              ?         13.61942 5.611911  ?        ?         ?              ?        
1 1 1 22 37 6  f 14.47999 5.914174  2.721631       2.716128  2.721631       2.716128  ?              ?         14.47999 5.914174  ?        ?         ?              ?        
1 1 1 22 38 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 22 38 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 22 38 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 22 38 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 22 38 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 22 39 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 22 39 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 22 39 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 23 0  1  o 117.3896 1.636870  138.1060       3.839629  137.1069       5.428025  139.1065       5.432090  116.9634 2.322437  117.8158 2.307305  0.000000       0.000000 
1 1 1 23 0  2  o 189.1079 2.882462  358.4504       10.89626  358.4504       10.89626  358.4504       10.89626  189.1079 2.882462  189.1079 2.882462  0.000000       0.000000 
1 1 1 23 0  3  o 20.26960 4.216417  6.378264       1.020633  3.227849       3.420961  6.686084       1.069333  14.95273 8.162589  25.58648 2.117743  0.000000       0.000000 
1 1 1 23 0  4  o 9.326752 3.664159  1.211069       0.8917676 -2.636261      3.344040  1.505618       0.9252746 8.398268 5.844928  10.25524 4.420526  0.000000       0.000000 
1 1 1 23 0  5  o 70.41685 2.005378  46.70553       2.166274  55.08604       5.284323  45.01266       2.375012  73.83928 3.596450  66.99442 1.775305  0.000000       0.000000 
1 1 1 23 0  6  o 144.6982 1.995062  210.0211       5.768715  210.8222       8.160803  209.2211       8.155589  144.9750 2.816928  144.4213 2.825953  0.000000       0.000000 
1 1 1 23 0  7  o 76.09044 2.267830  62.68839       2.895421  67.12480       3.372760  50.25795       5.645638  81.80025 2.064498  70.38062 4.038570  0.000000       0.000000 
1 1 1 23 0  8  o 59.95948 1.330270  35.72626       1.579435  33.31448       2.082730  38.99049       2.423005  57.60425 1.811734  62.31472 1.948358  0.000000       0.000000 
1 1 1 23 0  9  o 59.47640 1.398525  35.35586       1.644586  34.20939       2.169105  36.90600       2.522226  58.36082 1.862526  60.59199 2.086739  0.000000       0.000000 
1 1 1 23 0  10 o 11.67791 5.271500  1.128773       1.652646  0.3122665      5.749210  1.202319       1.725471  13.73510 8.943357  9.620715 5.583117  0.000000       0.000000 
1 1 1 23 0  11 o 21.32652 2.798682  5.179355       0.9947594 5.527300       1.244676  4.564158       1.655036  22.96230 2.777833  19.69075 4.859437  0.000000       0.000000 
1 1 1 23 0  12 o 15.64282 4.014719  3.353385       1.030278  3.428571       1.132490  2.992367       2.481602  17.37348 3.712229  13.91216 7.119778  0.000000       0.000000 
1 1 1 23 0  13 o 34.68254 3.125873  14.58837       1.384843  15.58081       1.537733  10.32884       3.185738  39.23914 1.969989  30.12593 5.933252  0.000000       0.000000 
1 1 1 23 0  14 o 15.85077 3.721391  4.204142       1.207773  4.828079       1.305567  0.5012086      3.180551  21.32643 3.207856  10.37510 6.716000  0.000000       0.000000 
1 1 1 23 0  15 o 10.69634 7.031888  0.3333149      3.656287  0.3333149      3.656287  0.3333149      3.656287  10.69634 7.031888  10.69634 7.031888  0.000000       0.000000 
1 1 1 23 0  16 o 11.93412 5.819689  2.308102       1.622277  2.308102       1.622277  2.308102       1.622277  11.93412 5.819689  11.93412 5.819689  0.000000       0.000000 
1 1 1 23 0  17 o 14.29659 4.032116  3.554085       1.573371  5.351307       1.947253  0.1741422      2.670399  19.97939 5.634298  8.613794 5.769449  0.000000       0.000000 
1 1 1 23 1  0  o 44.63923 1.328729  19.98616       1.183952  19.98616       1.183952  19.98616       1.183952  44.63923 1.328729  44.63923 1.328729  0.000000       0.000000 
1 1 1 23 1  1  o 80.27418 1.045429  63.80101       1.658453  60.29874       2.160106  68.82967       2.588370  77.62344 1.391401  82.92491 1.560671  -5.301468      2.090859 
1 1 1 23 1  2  o 55.07388 0.9844185 30.34862       1.083756  30.17905       1.506721  30.53038       1.559991  54.91513 1.371863  55.23264 1.412201  -0.3175011     1.968837 
1 1 1 23 1  3  o 39.75042 1.111104  15.85542       0.8793752 16.27490       1.197747  15.36489       1.295212  40.32428 1.485144  39.17655 1.653045  1.147728       2.222208 
1 1 1 23 1  4  o 29.49408 1.218517  8.718399       0.7178039 8.898299       0.9958536 8.523865       1.035567  29.81219 1.670212  29.17596 1.774691  0.6362286      2.437035 
1 1 1 23 1  5  o 38.73997 1.076859  15.30053       0.8080434 16.27716       1.041474  13.82350       1.280781  40.32794 1.291257  37.15202 1.723704  3.175922       2.153717 
1 1 1 23 1  6  o 23.33431 1.552616  5.162000       0.6920012 6.461730       1.215565  4.538815       0.8417060 25.38443 2.394312  21.28419 1.977304  4.100241       3.105231 
1 1 1 23 1  7  o 16.10481 1.968286  2.680488       0.6114328 3.195308       0.8608844 2.156446       0.8685598 17.84463 2.412167  14.36499 3.110957  3.479639       3.936572 
1 1 1 23 1  8  f 54.97612 0.9208666 30.25114       1.012429  30.77851       1.441070  29.73714       1.422690  55.44930 1.299448  54.50294 1.305150  0.9463654      1.841733 
1 1 1 23 1  9  o 103.4348 1.313720  107.0725       2.653079  108.2057       4.249780  106.3489       3.396177  103.8529 2.046057  103.0167 1.648362  0.8362045      2.627441 
1 1 1 23 1  10 o 75.75139 1.070836  57.50785       1.621954  56.11238       2.264918  58.97681       2.323794  74.80863 1.513808  76.69414 1.514975  -1.885506      2.141673 
1 1 1 23 1  11 o 44.56891 1.118189  19.93102       0.9963001 19.91016       1.388439  19.95316       1.430463  44.54705 1.558396  44.59076 1.603990  -0.4370499E-01 2.236377 
1 1 1 23 1  12 o 49.72286 1.197958  24.79751       1.170221  25.15364       1.841710  24.55637       1.515469  49.99787 1.841789  49.44785 1.532391  0.5500183      2.395915 
1 1 1 23 1  13 o 16.00347 2.474620  2.741962       0.7709629 2.455518       1.110640  3.008348       1.071050  15.14042 3.695165  16.86652 3.292527  -1.726099      4.949240 
1 1 1 23 1  14 o 18.37989 2.290450  3.562958       0.8207175 3.258079       1.169644  3.858655       1.151899  17.41133 3.481921  19.34846 2.976721  -1.937128      4.580899 
1 1 1 23 1  15 o 25.26621 1.926055  6.593008       0.9714636 6.145798       1.374469  7.039423       1.373246  24.38165 2.818655  26.15077 2.625632  -1.769129      3.852111 
1 1 1 23 1  16 f 13.78316 3.288917  2.116067       1.076802  2.283716       1.544974  1.957697       1.501608  14.19409 4.686000  13.37224 4.616201  0.8218441      6.577835 
1 1 1 23 1  17 o 22.99475 3.532997  6.007523       1.624807  6.007523       1.624807  ?              ?         22.99475 3.532997  ?        ?         ?              ?        
1 1 1 23 2  0  o 7.140006 3.908790  0.7234171      0.7862629 0.7234171      0.7862629 0.7234171      0.7862629 7.140006 3.908790  7.140006 3.908790  0.000000       0.000000 
1 1 1 23 2  1  o 109.6259 1.277577  120.2996       2.797534  119.7411       3.855799  120.9203       4.065117  109.3607 1.762882  109.8912 1.849610  -0.5305252     2.555154 
1 1 1 23 2  2  o 58.25923 1.031294  33.99017       1.196176  34.18694       1.618812  33.75351       1.775294  58.44748 1.384843  58.07099 1.528555  0.3764839      2.062588 
1 1 1 23 2  3  o 82.25626 1.020728  67.64615       1.678139  71.08907       2.414399  64.42835       2.334130  84.27946 1.432377  80.23304 1.454594  4.046425       2.041457 
1 1 1 23 2  4  o 59.89342 1.405527  34.06615       1.417159  39.43758       3.056726  32.59548       1.599441  62.71868 2.436854  57.06817 1.401342  5.650513       2.811053 
1 1 1 23 2  5  o 64.17116 1.091416  41.63865       1.381732  44.22322       1.845251  38.33973       2.084717  66.46793 1.388076  61.87438 1.684636  4.593552       2.182832 
1 1 1 23 2  6  o 112.7861 1.181571  127.3793       2.665279  127.5935       3.777423  127.1668       3.761176  112.8804 1.673198  112.6919 1.668788  0.1884995      2.363143 
1 1 1 23 2  7  o 83.40979 1.183872  69.77409       1.953346  70.28019       2.583822  69.09902       2.984113  83.77380 1.542142  83.04579 1.796667  0.7280045      2.367744 
1 1 1 23 2  8  o 68.83942 1.149475  47.11707       1.535913  48.89780       2.515017  46.05794       1.939617  69.85619 1.800139  67.82264 1.429918  2.033554       2.298949 
1 1 1 23 2  9  o 18.98446 1.831996  3.629014       0.6940316 3.357658       0.9831238 3.898593       0.9799019 18.27196 2.690253  19.69696 2.487444  -1.425005      3.663993 
1 1 1 23 2  10 o 68.07655 1.183165  46.77501       1.580678  48.02410       2.061880  44.99450       2.461725  69.20874 1.489610  66.94436 1.838635  2.264381       2.366330 
1 1 1 23 2  11 o 70.40503 1.349568  50.10967       1.825405  50.88972       2.293391  48.76120       3.015335  71.20832 1.610339  69.60175 2.166135  1.606575       2.699136 
1 1 1 23 2  12 o 12.15007 2.782080  1.456115       0.7824686 1.829642       1.121223  1.101486       1.092492  13.24007 3.943278  11.06006 3.925614  2.180016       5.564161 
1 1 1 23 2  13 o 25.22972 1.640040  6.512717       0.8183976 5.724989       1.197518  7.203043       1.121041  23.75508 2.520552  26.70436 2.098985  -2.949274      3.280079 
1 1 1 23 2  14 o 21.77292 3.635687  6.050319       1.130404  3.666289       3.368125  6.352942       1.200007  18.59005 6.862390  24.95579 2.404265  -6.365746      7.271374 
1 1 1 23 2  15 o 16.06802 2.946974  2.842073       0.9941238 1.771026       1.381037  3.993888       1.432163  13.05226 4.430420  19.08378 3.887160  -6.031518      5.893949 
1 1 1 23 2  16 o 21.08478 4.201511  5.244155       1.418672  5.192273       1.503073  5.667594       4.294052  21.99910 3.416215  20.17047 7.677255  1.828629       8.403022 
1 1 1 23 2  17 o 8.872080 2.822257  -0.1957477     1.057427  0.1406637      1.462020  -0.5647658     1.531235  9.250000 4.074820  8.494160 3.905941  0.7558403      5.644514 
1 1 1 23 3  0  o 45.14148 1.246030  20.43017       1.123058  20.43017       1.123058  20.43017       1.123058  45.14148 1.246030  45.14148 1.246030  0.000000       0.000000 
1 1 1 23 3  1  o 80.27650 0.9998549 64.78136       1.552298  65.64808       1.966595  63.34880       2.528317  81.00022 1.213944  79.55280 1.589081  1.447426       1.999710 
1 1 1 23 3  2  o 66.00224 1.006642  43.78314       1.322397  46.06715       1.814648  41.19664       1.931080  67.84871 1.337276  64.15578 1.504993  3.692924       2.013283 
1 1 1 23 3  3  o 8.954058 2.471881  0.3997849      0.6135299 0.1961024      0.7515913 0.8065854      1.062174  7.600691 3.108847  10.30742 3.843936  -2.706734      4.943761 
1 1 1 23 3  4  f 21.08206 2.845356  4.405002       0.9329472 4.835011       2.165754  4.307026       1.033782  21.43924 5.115062  20.72488 2.494059  0.7143593      5.690711 
1 1 1 23 3  5  o 91.13502 1.348782  83.46709       2.429396  81.47685       3.709364  84.96201       3.214829  90.16695 2.056942  92.10308 1.745234  -1.936127      2.697564 
1 1 1 23 3  6  o 50.79902 1.065719  24.75441       1.042462  22.15005       1.283531  29.80184       1.786864  47.04255 1.364223  54.55548 1.637657  -7.512932      2.131438 
1 1 1 23 3  7  o 56.05179 1.073547  31.80945       1.164169  30.03434       1.875988  32.92116       1.484613  54.75542 1.713061  57.34815 1.294386  -2.592728      2.147095 
1 1 1 23 3  8  o 72.84734 1.063503  53.12857       1.548991  53.69720       2.222944  52.59185       2.159636  73.22517 1.517882  72.46950 1.490031  0.7556763      2.127007 
1 1 1 23 3  9  o 54.17307 1.131434  29.27163       1.209454  28.60745       1.577817  30.21788       1.883294  53.43959 1.476263  54.90654 1.715000  -1.466946      2.262869 
1 1 1 23 3  10 o 42.36972 1.383477  17.67769       1.061003  18.87582       2.009512  17.21457       1.249340  43.30581 2.320141  41.43364 1.507640  1.872177       2.766954 
1 1 1 23 3  11 o 39.45281 1.274960  15.69583       0.9792967 15.38423       1.568481  15.89491       1.253681  39.10878 2.005280  39.79684 1.575102  -0.6880569     2.549920 
1 1 1 23 3  12 o 35.41720 1.855657  12.80230       1.164055  12.91807       1.364620  12.49298       2.230547  35.82018 1.904820  35.01422 3.185202  0.8059616      3.711314 
1 1 1 23 3  13 o 8.567814 2.582837  0.1974015E-01  0.7704501 0.2024038      1.191237  -0.1116157     1.010175  9.205221 3.853576  7.930408 3.440078  1.274814       5.165674 
1 1 1 23 3  14 o 8.069974 2.533966  -0.3308897     0.8198661 -0.6832217     1.259480  -0.7180617E-01 1.080028  7.924978 3.606808  8.214970 3.560178  -0.2899914     5.067932 
1 1 1 23 3  15 o 33.47397 1.679683  11.47000       1.123297  11.54565       1.628968  11.40141       1.551058  33.56206 2.426800  33.38588 2.322926  0.1761780      3.359366 
1 1 1 23 3  16 f 15.49913 3.142736  2.773901       1.023284  3.026539       1.498415  2.553108       1.400797  16.11524 4.486325  14.88303 4.402277  1.232212       6.285471 
1 1 1 23 3  17 o 30.84419 2.338164  10.67065       1.426156  10.14800       2.140851  11.08763       1.912234  29.88300 3.582055  31.80539 3.006147  -1.922386      4.676328 
1 1 1 23 4  0  o 22.87664 1.889809  5.343412       0.8532157 5.343412       0.8532157 5.343412       0.8532157 22.87664 1.889809  22.87664 1.889809  0.000000       0.000000 
1 1 1 23 4  1  o 23.11676 1.503079  5.456374       0.6435366 5.638762       0.7824891 5.075175       1.131240  23.73338 1.648499  22.50015 2.513848  1.233221       3.006157 
1 1 1 23 4  2  o 37.57880 1.321764  14.16510       0.9916416 13.34377       1.413096  14.96200       1.391929  36.50184 1.935651  38.65575 1.800417  -2.153904      2.643529 
1 1 1 23 4  3  o 52.56299 1.823804  27.88147       1.783479  28.19521       2.163794  27.21669       3.149657  53.05394 2.039240  52.07204 3.024327  0.9818993      3.647609 
1 1 1 23 4  4  o 28.42903 1.335894  7.900530       0.7480113 7.036888       0.9610245 9.227903       1.191417  26.50726 1.812757  30.35079 1.962744  -3.843531      2.671789 
1 1 1 23 4  5  o 99.67343 1.635681  98.86040       3.141996  96.84769       3.928467  102.4337       5.234358  98.31079 1.997984  101.0361 2.590341  -2.725288      3.271361 
1 1 1 23 4  6  o 75.67470 1.093139  57.14075       1.606381  56.53982       2.035552  58.13290       2.615471  75.15929 1.354159  76.19010 1.716411  -1.030807      2.186278 
1 1 1 23 4  7  o 82.38873 1.165794  67.89127       1.875658  68.44173       3.001272  67.53848       2.402652  82.64813 1.815693  82.12932 1.462725  0.5188141      2.331589 
1 1 1 23 4  8  o 37.90459 1.169413  14.58219       0.8699754 15.56559       1.149743  13.26497       1.330649  39.42666 1.458079  36.38253 1.828693  3.044132       2.338826 
1 1 1 23 4  9  o 36.25643 1.113480  13.16549       0.7994079 13.21293       1.220430  13.12983       1.057963  36.30864 1.680633  36.20422 1.461105  0.1044121      2.226961 
1 1 1 23 4  10 o 92.73517 1.199114  86.21336       2.220149  84.86723       3.041181  87.74939       3.248604  91.96899 1.653373  93.50134 1.737197  -1.532356      2.398227 
1 1 1 23 4  11 o 68.48442 1.082565  46.60045       1.467231  50.20469       2.276101  44.03790       1.919204  70.71457 1.609358  66.25426 1.448363  4.460304       2.165130 
1 1 1 23 4  12 o 36.71344 1.338421  13.51179       0.9683715 13.91013       1.513472  13.23569       1.260059  37.14994 2.036978  36.27694 1.736722  0.8730011      2.676841 
1 1 1 23 4  13 o 23.87705 3.316888  5.316693       1.044256  7.263525       3.096896  5.066942       1.109217  25.40139 6.152299  22.35271 2.481169  3.048681       6.633776 
1 1 1 23 4  14 o 23.99555 1.906990  5.907829       0.9118332 5.874928       1.345666  5.935760       1.239874  23.90708 2.814368  24.08402 2.574059  -0.1769428     3.813981 
1 1 1 23 4  15 o 8.435553 2.634290  -0.7418281     0.9261935 0.5590435      1.373012  -1.828076      1.254647  10.29485 4.204871  6.576256 3.174427  3.718592       5.268579 
1 1 1 23 4  16 o 15.30209 2.992241  2.693981       1.004913  1.550869       1.434561  3.795359       1.408130  12.31563 4.485617  18.28856 3.961473  -5.972928      5.984482 
1 1 1 23 4  17 o 18.96986 3.819107  4.673137       1.386019  5.301894       2.831141  4.474940       1.589528  18.75365 6.343411  19.18607 4.254816  -0.4324226     7.638215 
1 1 1 23 5  0  o 200.9063 2.625201  404.3901       10.54435  404.3901       10.54435  404.3901       10.54435  200.9063 2.625201  200.9063 2.625201  0.000000       0.000000 
1 1 1 23 5  1  o 127.2087 1.683243  162.6922       4.211710  165.0789       5.502390  159.3155       6.544844  128.3659 2.143245  126.0515 2.596099  2.314369       3.366486 
1 1 1 23 5  2  o 90.88443 1.067595  82.73036       1.872259  82.88466       2.357265  82.46669       3.081450  91.01031 1.295054  90.75856 1.697608  0.2517471      2.135190 
1 1 1 23 5  3  o 76.54355 1.046989  58.66614       1.599428  59.01276       2.195376  58.27403       2.334935  76.78698 1.429524  76.30011 1.530099  0.4868698      2.093977 
1 1 1 23 5  4  o 146.6469 1.484327  214.8853       4.182806  213.2915       5.225179  217.7288       6.979254  145.9338 1.790257  147.3599 2.368098  -1.426117      2.968654 
1 1 1 23 5  5  o 130.2018 1.695497  165.5242       3.955150  160.1947       4.619862  180.1509       7.653463  126.4609 1.826597  133.9428 2.856989  -7.481918      3.390995 
1 1 1 23 5  6  o 57.24696 1.260652  32.78985       1.442538  33.84935       2.083678  31.81465       1.999064  58.13365 1.792145  56.36028 1.773469  1.773369       2.521304 
1 1 1 23 5  7  o 53.40829 1.085397  28.43764       1.114252  28.11289       1.391055  29.01906       1.861282  52.99467 1.312448  53.82190 1.729112  -0.8272247     2.170794 
1 1 1 23 5  8  o 99.90549 1.324858  99.91749       2.625040  100.9251       3.987525  99.14687       3.487293  100.3356 1.987094  99.47540 1.752842  0.8601837      2.649717 
1 1 1 23 5  9  o 32.18984 1.214195  10.48700       0.7725531 9.577748       1.153372  11.22692       1.040444  30.90520 1.865983  33.47448 1.554086  -2.569275      2.428390 
1 1 1 23 5  10 o 26.80960 1.515754  7.248671       0.8104160 6.810546       1.165731  7.658479       1.127431  26.01637 2.240380  27.60283 2.042239  -1.586464      3.031508 
1 1 1 23 5  11 o 33.63497 1.262926  11.32683       0.8457804 11.84104       1.267851  10.91450       1.135321  34.31382 1.847435  32.95612 1.722474  1.357700       2.525853 
1 1 1 23 5  12 f 39.75272 1.242999  15.77517       0.9698774 16.51673       1.541470  15.28922       1.247829  40.49991 1.903054  39.00554 1.599554  1.494373       2.485998 
1 1 1 23 5  13 o 18.72585 3.363278  3.430820       1.050588  3.188312       1.164764  4.489035       2.433111  17.32533 3.483961  20.12636 5.754004  -2.801035      6.726555 
1 1 1 23 5  14 o 10.55830 2.674765  0.5957050      0.8037431 1.993208       1.232966  -0.4369987     1.059894  13.61328 4.151519  7.503327 3.373775  6.109949       5.349530 
1 1 1 23 5  15 o 21.60271 2.262199  4.844254       0.9730626 5.131939       1.460389  4.614554       1.304933  22.14867 3.296786  21.05675 3.098609  1.091927       4.524398 
1 1 1 23 5  16 o 13.86275 3.180161  2.184688       1.008082  2.336378       1.446547  2.041459       1.405620  14.25105 4.525015  13.47445 4.469669  0.7765951      6.360322 
1 1 1 23 5  17 o 15.70885 4.134523  2.764962       1.382502  2.414478       1.504958  4.659507       3.498991  14.00995 4.624915  17.40775 6.854729  -3.397799      8.269047 
1 1 1 23 6  0  o 48.25418 1.526761  23.36531       1.470208  23.36531       1.470208  23.36531       1.470208  48.25418 1.526761  48.25418 1.526761  0.000000       0.000000 
1 1 1 23 6  1  o 12.36888 3.254716  1.037198       0.7009625 1.000284       0.7342947 1.416319       2.353253  10.09449 3.225863  14.64327 5.653895  -4.548779      6.509433 
1 1 1 23 6  2  o 58.64805 0.9770117 34.69738       1.091332  35.34754       1.357614  33.50993       1.834730  59.43799 1.142042  57.85811 1.585543  1.579880       1.954023 
1 1 1 23 6  3  o 111.0619 1.348930  123.5131       2.995947  125.8518       4.273438  121.2527       4.201299  112.0957 1.906156  110.0282 1.909193  2.067505       2.697860 
1 1 1 23 6  4  o 74.39665 1.105319  55.89069       1.594103  57.44235       2.034805  53.42515       2.564950  75.75677 1.342986  73.03654 1.755936  2.720222       2.210639 
1 1 1 23 6  5  o 168.4339 1.997055  284.3242       6.255099  283.4557       7.558939  286.2110       11.14096  168.1492 2.247688  168.7186 3.301638  -0.5693970     3.994110 
1 1 1 23 6  6  o 126.5137 1.728317  160.5508       4.170387  160.5342       5.171570  160.5815       7.052175  126.5638 2.043068  126.4636 2.788224  0.1002655      3.456634 
1 1 1 23 6  7  o 103.4381 1.388012  107.1917       2.703116  107.1078       3.305390  107.3610       4.696854  103.4161 1.598103  103.4602 2.269885  -0.4412842E-01 2.776024 
1 1 1 23 6  8  o 19.70893 1.765459  3.901851       0.6951565 3.853947       1.003180  3.946101       0.9641787 19.59049 2.560376  19.82738 2.431432  -0.2368946     3.530919 
1 1 1 23 6  9  o 77.45610 1.264717  59.94342       1.839233  60.73611       3.222329  59.56039       2.239949  77.80126 2.070872  77.11094 1.452420  0.6903229      2.529433 
1 1 1 23 6  10 f 36.29922 1.185460  13.34499       0.8484783 12.38592       1.286094  14.08413       1.129045  35.12164 1.830915  37.47681 1.506326  -2.355171      2.370921 
1 1 1 23 6  11 o 10.36744 2.520154  0.9144872      0.6973448 -0.4010859E-02 1.068049  1.596990       0.9206705 8.387856 3.585351  12.34703 3.542594  -3.959174      5.040309 
1 1 1 23 6  12 o 41.87758 1.177941  17.68355       0.9774494 17.22618       1.476091  18.04072       1.304417  41.37757 1.783685  42.37759 1.539041  -1.000027      2.355882 
1 1 1 23 6  13 o 35.64005 1.393151  12.82643       0.9911544 12.70671       1.443076  12.93334       1.363698  35.47175 2.034120  35.80835 1.904162  -0.3365936     2.786302 
1 1 1 23 6  14 o 13.44281 2.869488  1.956574       0.8350772 1.764637       1.277768  2.099676       1.103303  12.99486 4.261553  13.89075 3.843829  -0.8958912     5.738977 
1 1 1 23 6  15 o 24.86810 1.996192  6.418385       0.9880374 6.101698       1.446270  6.695537       1.352982  24.24294 2.982869  25.49327 2.653607  -1.250326      3.992384 
1 1 1 23 6  16 o 10.21329 3.007257  0.5564284      1.014408  0.5375825      1.503765  0.5721657      1.374160  10.33645 4.328564  10.09012 4.175872  0.2463322      6.014513 
1 1 1 23 6  17 o 9.916607 2.854977  0.6968433      0.9089722 0.1997725      1.375424  1.082270       1.211150  9.236371 4.010452  10.59684 4.064462  -1.360471      5.709954 
1 1 1 23 7  0  o 121.2723 2.010777  147.3112       4.874035  147.3112       4.874035  147.3112       4.874035  121.2723 2.010777  121.2723 2.010777  0.000000       0.000000 
1 1 1 23 7  1  o 44.73281 1.015625  19.87372       0.8402252 19.62947       1.008289  20.42875       1.519959  44.29348 1.138192  45.17214 1.682407  -0.8786659     2.031250 
1 1 1 23 7  2  o 140.3440 1.810626  198.5523       4.992083  203.4036       6.522078  191.6896       7.757231  142.4635 2.289035  138.2244 2.806028  4.239090       3.621253 
1 1 1 23 7  3  o 141.6565 1.742283  200.7065       4.577324  199.8486       5.516923  202.6017       8.199748  141.2448 1.952965  142.0681 2.885850  -0.8233337     3.484567 
1 1 1 23 7  4  o 30.34880 4.427962  9.144102       0.8040860 9.128011       0.8124448 9.914001       5.619946  30.19864 1.345168  30.49897 8.753166  -0.3003330     8.855925 
1 1 1 23 7  5  o 91.24966 1.146108  82.94029       2.020935  81.72859       2.539544  85.03271       3.337204  90.36016 1.405234  92.13918 1.810958  -1.779015      2.292216 
1 1 1 23 7  6  o 118.8038 1.324944  141.2534       3.009368  140.8487       3.739516  141.9973       5.069551  118.5968 1.576567  119.0108 2.129870  -0.4140244     2.649889 
1 1 1 23 7  7  o 43.48829 1.211005  19.04508       0.9565961 19.18659       1.138121  18.70452       1.765574  43.78079 1.299795  43.19578 2.043689  0.5850067      2.422010 
1 1 1 23 7  8  o 88.18436 1.118160  77.86758       1.967288  77.53679       2.687291  78.24961       2.887855  87.98750 1.527086  88.38123 1.633749  -0.3937378     2.236320 
1 1 1 23 7  9  o 50.43998 1.004303  25.51953       1.006561  25.16405       1.506450  25.80623       1.352885  50.11721 1.502927  50.76276 1.332557  -0.6455460     2.008606 
1 1 1 23 7  10 o 10.16222 2.652448  0.8487718      0.7034373 0.3490414      1.250498  1.080106       0.8508159 9.775469 4.006162  10.54897 3.477439  -0.7734995     5.304895 
1 1 1 23 7  11 o 12.28611 3.395354  0.3232394      0.8447053 2.762792       2.496159  0.7742375E-02  0.8976661 16.84923 5.938513  7.722986 3.293597  9.126240       6.790708 
1 1 1 23 7  12 o 15.40288 2.422560  2.443066       0.7211176 3.070781       1.131150  2.013280       0.9359770 17.04011 3.439586  13.76564 3.412395  3.274468       4.845120 
1 1 1 23 7  13 o 38.62664 1.289583  15.00847       0.9781266 15.23701       1.541819  14.85454       1.265353  38.84259 1.984702  38.41070 1.647136  0.4318848      2.579166 
1 1 1 23 7  14 o 14.64749 3.517337  2.356451       1.203577  2.794116       1.364499  0.8223014      2.554677  15.89514 4.220448  13.39984 5.628005  2.495298       7.034673 
1 1 1 23 7  15 o 26.92307 2.117776  7.660551       1.112660  6.827827       1.712576  8.268802       1.463659  25.50411 3.357451  28.34202 2.582136  -2.837915      4.235552 
1 1 1 23 7  16 o 17.33401 2.917722  3.491873       0.9981259 3.517701       1.397831  3.465005       1.425708  17.42738 4.078528  17.24065 4.173488  0.1867237      5.835443 
1 1 1 23 7  17 o 13.03724 3.192248  2.026883       1.062935  1.101888       1.722570  2.595665       1.350766  11.45163 4.698983  14.62286 4.322194  -3.171226      6.384497 
1 1 1 23 8  0  o 145.5339 2.304159  212.1934       6.702904  212.1934       6.702904  212.1934       6.702904  145.5339 2.304159  145.5339 2.304159  0.000000       0.000000 
1 1 1 23 8  1  o 106.9773 1.213694  114.5020       2.570950  114.0128       3.400919  115.1544       3.927388  106.7199 1.593385  107.2346 1.831213  -0.5146561     2.427389 
1 1 1 23 8  2  o 43.06371 1.041752  18.55015       0.8335410 18.52907       1.006873  18.59606       1.485952  43.03245 1.169900  43.09496 1.724043  -0.6251526E-01 2.083504 
1 1 1 23 8  3  o 86.70280 1.137451  74.79641       1.950269  72.27460       2.553898  78.32430       3.020685  84.96759 1.502866  88.43801 1.707798  -3.470421      2.274902 
1 1 1 23 8  4  o 27.22709 1.427030  7.356039       0.6577143 7.293338       0.7498747 7.565125       1.369355  26.99290 1.389022  27.46128 2.493246  -0.4683762     2.854060 
1 1 1 23 8  5  o 49.43269 1.072917  24.57644       0.9999977 24.80692       1.227656  24.12196       1.723893  49.78812 1.232880  49.07726 1.756305  0.7108650      2.145833 
1 1 1 23 8  6  o 57.69073 1.071762  33.96550       1.148167  35.12517       1.399380  31.57670       2.008437  59.24185 1.181074  56.13960 1.788788  3.102245       2.143525 
1 1 1 23 8  7  o 78.99887 1.126813  62.82017       1.685362  63.49878       2.078687  61.51822       2.879244  79.64478 1.304974  78.35296 1.837355  1.291824       2.253626 
1 1 1 23 8  8  o 54.89434 1.116319  29.79157       1.175134  31.56113       1.990321  28.84458       1.456007  56.11661 1.773379  53.67207 1.356392  2.444546       2.232638 
1 1 1 23 8  9  o 65.90528 1.043137  43.50892       1.367382  43.64988       2.045434  43.39502       1.838600  65.99493 1.549690  65.81564 1.396781  0.1792908      2.086273 
1 1 1 23 8  10 o 11.46858 2.604846  1.319309       0.7128270 0.5255582      1.167713  1.790793       0.8999693 9.884726 3.938472  13.05244 3.410181  -3.167715      5.209693 
1 1 1 23 8  11 o 15.95814 2.431899  2.557742       0.7431673 3.555002       1.205946  1.947122       0.9436463 18.37378 3.409503  13.54250 3.468691  4.831278       4.863798 
1 1 1 23 8  12 o 10.07879 2.757092  0.6476576      0.7914380 1.013678       1.202213  0.3677037      1.051409  11.06848 4.097080  9.089101 3.690552  1.979383       5.514185 
1 1 1 23 8  13 o 29.85404 1.555792  9.082466       0.9054888 8.790154       1.438974  9.274089       1.165073  29.40784 2.446582  30.30023 1.922548  -0.8923874     3.111584 
1 1 1 23 8  14 o 13.41026 2.861761  1.898282       0.8227501 2.283876       1.285353  1.630634       1.070878  14.43045 4.200679  12.39006 3.887545  2.040389       5.723522 
1 1 1 23 8  15 o 9.749108 2.931863  0.1691554      0.9931123 0.5362675      1.513905  -0.1081599     1.315788  10.58718 4.382413  8.911040 3.895862  1.676136       5.863726 
1 1 1 23 8  16 o 15.00004 2.994992  2.512695       1.096013  0.5717893      1.547903  4.464136       1.552098  10.39574 4.374237  19.60434 4.092184  -9.208596      5.989985 
1 1 1 23 8  17 o 19.99679 3.386090  6.293462       1.559386  7.962982       1.795628  1.171368       3.145172  26.76608 3.354298  13.22750 5.883121  13.53858       6.772181 
1 1 1 23 9  0  o 96.69353 1.830633  94.59241       3.018785  95.30708       3.470806  92.37222       6.117509  97.54291 1.780442  95.84415 3.199201  0.000000       0.000000 
1 1 1 23 9  1  o 23.95506 1.551750  5.680059       0.7184071 5.487062       0.8991298 6.020798       1.194702  23.40524 1.920788  24.50487 2.437682  -1.099634      3.103501 
1 1 1 23 9  2  o 47.71252 1.061511  23.35758       0.9590285 24.72423       1.199178  20.93240       1.597451  49.70627 1.206265  45.71878 1.747041  3.987495       2.123023 
1 1 1 23 9  3  o 26.02956 1.351553  6.845585       0.6240909 6.914189       0.7319518 6.662896       1.194433  26.28184 1.392505  25.77728 2.316832  0.5045547      2.703106 
1 1 1 23 9  4  o 47.22634 1.021758  22.85962       0.8799939 23.68539       1.058096  21.00703       1.584831  48.65333 1.087383  45.79934 1.730190  2.853989       2.043517 
1 1 1 23 9  5  o 114.0396 1.270110  130.0370       2.754499  129.5351       3.400990  130.9937       4.696079  113.7490 1.494954  114.3302 2.053736  -0.5811768     2.540220 
1 1 1 23 9  6  o 17.10698 2.227457  2.794401       0.6649193 2.563352       0.7697600 3.473538       1.319720  15.98295 2.408066  18.23100 3.747995  -2.248050      4.454913 
1 1 1 23 9  7  o 132.2051 1.419175  173.6661       3.558830  170.4050       4.366336  180.1200       6.142532  130.4238 1.673903  133.9864 2.292222  -3.562637      2.838351 
1 1 1 23 9  8  f 70.32166 1.010918  49.49901       1.419307  50.04155       2.074349  49.02145       1.946183  70.68073 1.467408  69.96257 1.390875  0.7181625      2.021835 
1 1 1 23 9  9  f 34.25627 1.160019  11.46262       0.7698388 12.97765       1.288025  10.62061       0.9602244 35.96178 1.790825  32.55076 1.474965  3.411022       2.320038 
1 1 1 23 9  10 o 20.50085 1.828568  4.197475       0.7174083 4.373924       1.215590  4.103171       0.8886770 20.80530 2.921347  20.19641 2.200087  0.6088886      3.657137 
1 1 1 23 9  11 o 20.76770 1.896343  4.393628       0.7822583 4.107660       1.151689  4.638556       1.065851  20.11821 2.862306  21.41720 2.488306  -1.298990      3.792686 
1 1 1 23 9  12 o 29.92461 1.436615  9.034529       0.8430917 9.028113       1.328965  9.038850       1.090665  29.89000 2.223093  29.95921 1.820249  -0.6921196E-01 2.873230 
1 1 1 23 9  13 o 12.14943 2.619017  1.611996       0.7469739 0.5140151      1.281000  2.177690       0.9194798 10.04706 4.075839  14.25179 3.290067  -4.204730      5.238034 
1 1 1 23 9  14 o 9.793627 2.824524  0.3966582      0.8552960 0.9353167      1.396559  0.7336378E-01  1.081936  11.12720 4.343283  8.460052 3.612152  2.667151       5.649049 
1 1 1 23 9  15 o 28.30589 4.288782  9.202943       2.462919  5.143427       3.206804  15.04153       3.845820  20.26999 6.751147  36.34178 5.291183  -16.07179      8.577564 
1 1 1 23 9  16 o 16.67187 3.436775  3.459390       1.225634  3.007457       1.832577  3.825137       1.648601  15.58508 5.103557  17.75866 4.604281  -2.173579      6.873550 
1 1 1 23 9  17 o 12.81274 3.810435  1.611322       1.606998  1.717629       1.961183  1.394095       2.803464  12.62894 5.076051  12.99654 5.684309  -0.3676071     7.620870 
1 1 1 23 10 0  o 16.07577 4.726065  1.663676       0.9871669 1.184210       1.029200  7.176594       3.489888  8.943467 4.583295  23.20808 8.266570  0.000000       0.000000 
1 1 1 23 10 1  o 89.83665 1.115476  81.12709       1.966231  82.53225       2.556770  79.09325       3.076015  90.80355 1.407858  88.86974 1.730631  1.933807       2.230952 
1 1 1 23 10 2  o 32.56570 1.191245  10.54353       0.6826602 10.45965       0.7933714 10.78271       1.339793  32.32904 1.227026  32.80235 2.042221  -0.4733009     2.382490 
1 1 1 23 10 3  o 114.3727 1.334109  131.8578       2.655610  132.7048       3.079294  129.3993       5.246039  115.1453 1.337134  113.6000 2.308995  1.545265       2.668218 
1 1 1 23 10 4  o 23.85827 1.475760  5.236927       0.5827065 4.910385       0.6507268 6.558476       1.309095  22.14776 1.469058  25.56878 2.559948  -3.421024      2.951519 
1 1 1 23 10 5  o 82.66730 1.245667  68.52721       1.940537  68.66573       2.376644  68.25016       3.361164  82.81695 1.434878  82.51765 2.036633  0.2993011      2.491335 
1 1 1 23 10 6  o 97.02057 1.195086  95.09877       2.207147  97.01565       2.745201  91.59431       3.711819  98.44090 1.394340  95.60023 1.941323  2.840660       2.390171 
1 1 1 23 10 7  o 78.45949 1.161772  62.05692       1.754634  63.15198       2.211069  60.19437       2.883627  79.41927 1.392023  77.49971 1.860412  1.919556       2.323545 
1 1 1 23 10 8  o 56.08086 1.190968  31.39297       1.279410  31.07885       1.590874  31.96813       2.152681  55.70312 1.427994  56.45859 1.906425  -0.7554665     2.381937 
1 1 1 23 10 9  o 39.62161 1.488845  16.44544       1.018378  14.45472       1.975323  17.16610       1.188501  37.86308 2.608508  41.38015 1.436077  -3.517078      2.977689 
1 1 1 23 10 10 o 10.76043 2.519717  0.6304932      0.6193879 2.169276       1.214847  0.8999290E-01  0.7199972 14.36724 4.052592  7.153617 2.995397  7.213627       5.039435 
1 1 1 23 10 11 o 13.15847 3.102554  1.758352       1.025912  2.467801       1.207090  -0.8729640E-01 1.946943  15.21315 3.937687  11.10379 4.795622  4.109363       6.205109 
1 1 1 23 10 12 o 9.751072 2.702477  0.6401274      0.7205600 0.3892403      1.354889  0.7390718      0.8508646 10.09586 4.159193  9.406285 3.451757  0.6895723      5.404953 
1 1 1 23 10 13 o 34.21124 1.388053  11.55281       0.9119911 12.93121       1.555352  10.83058       1.125841  35.67535 2.179868  32.74713 1.718993  2.928226       2.776106 
1 1 1 23 10 14 o 22.50820 2.187813  5.580904       0.8979806 4.412786       1.442201  6.320500       1.147573  20.15403 3.717516  24.86238 2.307851  -4.708353      4.375626 
1 1 1 23 10 15 o 14.44465 3.070543  2.083947       1.019509  3.715681       1.593804  0.9538761      1.326365  18.00611 4.446394  10.88320 4.235861  7.122913       6.141087 
1 1 1 23 10 16 o 24.42123 4.187683  8.478725       1.745530  8.854133       1.914138  6.625030       4.253444  28.48739 3.359624  20.35507 7.672006  8.132318       8.375365 
1 1 1 23 10 17 o 12.39560 3.613987  1.462693       1.550162  2.434709       1.857920  -0.7642503     2.812191  13.85665 5.099092  10.93455 5.122780  2.922100       7.227974 
1 1 1 23 11 0  o 20.98394 3.919252  7.970761       1.312044  9.103354       1.419217  1.310052       3.441693  29.86275 2.406733  12.10513 7.459879  0.000000       0.000000 
1 1 1 23 11 1  o 15.03439 2.283496  2.186051       0.6281112 1.880053       0.7514614 2.895477       1.144198  13.42363 2.882033  16.64515 3.542782  -3.221523      4.566992 
1 1 1 23 11 2  o 39.89975 1.063437  15.64883       0.7618107 15.29549       0.8928521 16.59454       1.460723  39.09647 1.141858  40.70303 1.794366  -1.606560      2.126873 
1 1 1 23 11 3  o 91.78198 1.191794  84.20330       1.925173  84.03377       2.240843  84.68110       3.761873  91.63624 1.222684  91.92773 2.046103  -0.2914886     2.383589 
1 1 1 23 11 4  o 94.68660 1.200154  89.85874       1.965317  89.93159       2.268320  89.63941       3.936014  94.79812 1.196395  94.57509 2.080894  0.2230301      2.400308 
1 1 1 23 11 5  o 73.10534 1.130552  54.32829       1.520275  55.63342       1.833586  51.45766       2.719339  74.55401 1.229703  71.65667 1.897478  2.897339       2.261105 
1 1 1 23 11 6  o 53.17898 1.097054  28.34942       1.066654  28.39116       1.273054  28.25106       1.954045  53.26042 1.195122  53.09753 1.840052  0.1628838      2.194108 
1 1 1 23 11 7  o 101.3098 1.217489  103.0750       2.355036  103.6403       2.928042  102.0393       3.963254  101.7341 1.439066  100.8856 1.964232  0.8484955      2.434978 
1 1 1 23 11 8  o 24.42432 2.267306  6.030683       1.104074  5.537427       1.571995  6.510856       1.551009  23.42661 3.355150  25.42203 3.050521  -1.995428      4.534612 
1 1 1 23 11 9  o 46.98150 1.051840  21.67838       0.9568712 23.90732       1.595967  20.42750       1.195591  48.81490 1.634713  45.14811 1.324077  3.666790       2.103679 
1 1 1 23 11 10 o 29.14934 1.392449  8.464384       0.7876357 8.901197       1.293980  8.207286       0.9927269 29.72042 2.176920  28.57825 1.736857  1.142168       2.784898 
1 1 1 23 11 11 o 48.31202 1.099192  23.49652       1.034070  23.22851       1.659149  23.66676       1.322305  48.06065 1.726099  48.56339 1.361422  -0.5027351     2.198383 
1 1 1 23 11 12 o 28.33294 2.235977  8.457127       1.102738  8.739180       1.290047  7.691863       2.124940  29.40082 2.193897  27.26506 3.896818  2.135757       4.471954 
1 1 1 23 11 13 o 18.64904 2.180894  3.689573       0.7419859 3.517060       1.275906  3.777725       0.9120680 18.04773 3.662404  19.25036 2.368964  -1.202623      4.361787 
1 1 1 23 11 14 o 24.81017 3.504971  8.052277       1.081468  5.307898       3.180856  8.410977       1.149974  20.86359 6.718732  28.75676 1.999484  -7.893169      7.009943 
1 1 1 23 11 15 o 11.80165 3.172948  1.269991       1.038791  1.033401       1.519774  1.477447       1.423129  11.40389 4.509031  12.19941 4.465313  -0.7955122     6.345895 
1 1 1 23 11 16 o 14.87757 4.089047  2.745761       1.664521  3.230851       1.797836  -0.1659559     4.404670  15.99580 5.040721  13.75934 6.439903  2.236461       8.178094 
1 1 1 23 11 17 o 20.08615 3.497613  6.121883       1.610577  7.887828       1.949251  2.322359       2.859195  26.16811 3.724479  14.00420 5.921271  12.16391       6.995226 
1 1 1 23 12 0  o 82.92277 2.252991  69.00218       3.730385  69.00218       3.730385  69.00218       3.730385  82.92277 2.252991  82.92277 2.252991  0.000000       0.000000 
1 1 1 23 12 1  o 52.82851 1.076011  28.11033       1.129869  30.23346       1.555449  25.73865       1.643973  54.95727 1.415144  50.69975 1.621284  4.257526       2.152021 
1 1 1 23 12 2  o 55.57065 1.102877  30.54269       1.094129  30.09710       1.280176  31.75027       2.107455  54.84244 1.167140  56.29886 1.871667  -1.456421      2.205754 
1 1 1 23 12 3  o 136.3885 1.524224  188.2495       3.643304  190.2418       4.244741  182.6752       7.100140  137.8482 1.539644  134.9288 2.631070  2.919388       3.048447 
1 1 1 23 12 4  o 31.04867 1.453857  9.652867       0.8601078 9.629014       1.064715  9.697675       1.459252  31.00475 1.717020  31.09259 2.346624  -0.8783913E-01 2.907714 
1 1 1 23 12 5  o 111.1959 1.258837  124.4359       2.684854  125.8942       3.362188  121.8693       4.460360  112.1290 1.499250  110.2627 2.022605  1.866264       2.517674 
1 1 1 23 12 6  o 52.39188 1.100931  27.75633       1.053491  28.15351       1.260574  26.83644       1.918399  53.03616 1.188410  51.74762 1.853611  1.288540       2.201861 
1 1 1 23 12 7  o 88.04865 1.269490  78.11427       2.199373  80.08231       2.884232  75.37988       3.399719  89.40115 1.613084  86.69615 1.960709  2.705002       2.538980 
1 1 1 23 12 8  f 54.73844 1.297180  29.68512       1.392662  28.26935       1.783144  31.89938       2.229997  53.09953 1.679058  56.37734 1.977742  -3.277809      2.594360 
1 1 1 23 12 9  o 35.61921 3.270813  13.58569       1.407200  13.71167       1.497749  12.63729       4.109456  36.93927 2.027313  34.29914 6.219556  2.640137       6.541626 
1 1 1 23 12 10 o 37.99337 1.160247  14.55354       0.8295710 14.37477       1.437154  14.64287       1.015909  37.78472 1.901766  38.20202 1.329653  -0.4172974     2.320494 
1 1 1 23 12 11 o 55.78623 1.103819  31.30745       1.203619  31.07637       1.913082  31.45884       1.548496  55.58754 1.720784  55.98493 1.382958  -0.3973885     2.207639 
1 1 1 23 12 12 o 14.75483 2.453668  2.632494       0.6956143 1.231254       1.337886  3.151637       0.8143405 11.86590 4.330856  17.64375 2.307731  -5.777843      4.907335 
1 1 1 23 12 13 o 14.18411 2.535821  2.332937       0.7556580 1.148572       1.306222  2.928688       0.9264172 11.47774 4.266226  16.89049 2.742422  -5.412755      5.071643 
1 1 1 23 12 14 f 25.58765 1.875283  6.586655       0.9224532 7.308910       1.565612  6.202595       1.141664  26.54956 2.948471  24.62575 2.318030  1.923807       3.750566 
1 1 1 23 12 15 o 20.94800 2.237018  3.734944       0.8109613 7.195498       1.727103  2.756175       0.9185138 25.95166 3.327540  15.94434 2.990731  10.00732       4.474036 
1 1 1 23 12 16 o 18.86840 4.069321  5.238313       1.553578  5.390681       1.683710  4.365352       4.030112  21.17678 4.122461  16.56002 7.017322  4.616758       8.138641 
1 1 1 23 13 0  o 98.06239 1.892730  94.84065       3.077133  93.51935       3.476784  99.61720       6.610487  96.61693 1.800658  99.50786 3.329766  0.000000       0.000000 
1 1 1 23 13 1  o 96.51331 1.204457  93.42567       2.310839  94.66636       3.113115  91.90314       3.448616  97.23601 1.600804  95.79060 1.800081  1.445404       2.408913 
1 1 1 23 13 2  o 61.86384 1.017318  38.58423       1.173268  39.07958       1.426458  37.54831       2.062857  62.49367 1.141282  61.23401 1.684405  1.259659       2.034636 
1 1 1 23 13 3  f 94.60976 1.482465  87.49179       2.045454  86.49004       2.223006  93.02208       5.223153  92.96391 1.195628  96.25562 2.713168  -3.291702      2.964930 
1 1 1 23 13 4  o 68.43027 1.137308  46.18933       1.383950  45.37325       1.614340  48.45208       2.688107  67.33072 1.198814  69.52983 1.933060  -2.199112      2.274616 
1 1 1 23 13 5  o 53.03840 1.139606  28.18846       1.073025  28.20500       1.255953  28.14375       2.064721  53.08619 1.182937  52.99061 1.948195  0.9557724E-01  2.279212 
1 1 1 23 13 6  o 13.65382 2.608366  1.996204       0.6753105 2.128839       0.7791129 1.595554       1.354113  14.30968 2.822831  12.99796 4.387017  1.311725       5.216732 
1 1 1 23 13 7  o 65.11843 1.216539  43.09185       1.528864  44.91899       1.947177  40.15471       2.468772  66.96516 1.453873  63.27170 1.950929  3.693466       2.433079 
1 1 1 23 13 8  o 12.78914 3.752295  1.036542       1.009445  1.260563       1.041687  -2.415217      4.088964  11.47162 3.847779  14.10665 6.443094  -2.635030      7.504590 
1 1 1 23 13 9  o 39.41309 1.688608  15.68991       1.326745  16.49370       1.836624  14.81272       1.918666  40.48532 2.268260  38.34085 2.502116  2.144466       3.377216 
1 1 1 23 13 10 f 34.89915 1.278236  11.93795       0.8367084 13.15869       1.496595  11.38290       1.009156  36.13035 2.071105  33.66795 1.498689  2.462399       2.556471 
1 1 1 23 13 11 o 34.92262 1.215227  12.25944       0.7852808 12.28746       1.409575  12.24684       0.9456174 34.91300 2.018697  34.93223 1.353503  -0.1922989E-01 2.430454 
1 1 1 23 13 12 o 43.25139 1.223517  18.77638       0.9769759 19.04205       1.765622  18.65915       1.172896  43.40839 2.033734  43.09438 1.360845  0.3140068      2.447033 
1 1 1 23 13 13 o 16.40684 3.541264  3.054132       1.251975  3.352533       1.520585  2.426093       2.205996  17.36793 4.376362  15.44574 5.568630  1.922181       7.082527 
1 1 1 23 13 14 o 16.04329 2.914547  2.916389       0.8977332 2.562640       1.631230  3.070081       1.075207  15.21054 4.802700  16.87605 3.303395  -1.665518      5.829095 
1 1 1 23 13 15 f 41.25662 2.649537  16.96451       1.786165  15.82817       1.990897  21.65281       4.043905  38.95881 2.555131  43.55444 4.642358  -4.595627      5.299074 
1 1 1 23 13 16 o 12.13894 3.850697  0.3136574      1.579948  -0.3094904     1.777950  2.653250       3.445039  9.455568 4.298584  14.82231 6.390121  -5.366739      7.701394 
1 1 1 23 14 0  o 104.1604 1.962016  110.5608       3.814613  113.7069       4.671389  104.2642       6.608628  106.5012 2.195194  101.8195 3.252560  0.000000       0.000000 
1 1 1 23 14 1  f 118.0959 1.464446  140.7524       3.338717  143.6504       4.227471  135.9484       5.442904  119.7584 1.765000  116.4335 2.337344  3.324890       2.928891 
1 1 1 23 14 2  o 157.0655 1.827525  247.8409       5.415660  248.3115       6.641236  246.9068       9.356480  157.3849 2.109871  156.7460 2.984599  0.6388855      3.655050 
1 1 1 23 14 3  o 47.98141 1.591931  23.86135       1.476559  18.92542       2.237595  27.66855       1.965168  43.41698 2.576866  52.54584 1.869956  -9.128857      3.183861 
1 1 1 23 14 4  o 47.66724 1.282085  23.33489       1.141784  24.47791       1.405132  21.11324       1.958975  49.44613 1.420872  45.88836 2.134501  3.557770       2.564171 
1 1 1 23 14 5  o 41.77818 1.164215  17.87852       0.7934688 18.17779       0.8971223 16.80329       1.700475  42.62046 1.052455  40.93589 2.076998  1.684566       2.328429 
1 1 1 23 14 6  o 69.48752 1.346120  48.41442       1.870254  49.86099       2.650980  46.98096       2.638940  70.52328 1.879507  68.45176 1.927591  2.071518       2.692239 
1 1 1 23 14 7  o 90.64732 1.836531  84.16670       3.091615  86.99506       3.768781  78.34752       5.405851  93.11639 2.023694  88.17825 3.065297  4.938133       3.673062 
1 1 1 23 14 8  o 36.45378 1.507689  13.61008       1.045932  14.22832       1.310252  12.52409       1.736555  37.65007 1.740040  35.25750 2.462675  2.392570       3.015379 
1 1 1 23 14 9  o 13.24401 3.223970  1.606120       0.9860600 1.484230       1.198387  1.861642       1.735111  12.35403 4.127051  14.13399 4.954128  -1.779963      6.447941 
1 1 1 23 14 10 o 40.59317 1.688262  16.78572       1.357799  18.03624       1.845917  15.31143       2.004279  42.28819 2.182545  38.89816 2.576317  3.390038       3.376523 
1 1 1 23 14 11 o 35.68522 1.201535  12.38765       0.7945989 13.94880       1.460532  11.73130       0.9470173 37.19128 1.963541  34.17916 1.385372  3.012112       2.403071 
1 1 1 23 14 12 o 24.85944 2.657442  4.308449       0.7178718 9.592385       2.973528  3.981419       0.7397534 29.86963 4.977511  19.84925 1.863430  10.02038       5.314884 
1 1 1 23 14 13 o 11.46062 2.836746  1.080099       0.6972247 1.850437       1.477847  0.8595461      0.7907605 13.38603 4.583068  9.535217 3.344247  3.850815       5.673491 
1 1 1 23 14 14 o 21.13001 3.497896  5.180203       1.379706  5.401527       1.637011  4.637432       2.563576  22.57427 3.625835  19.68575 5.982844  2.888514       6.995791 
1 1 1 23 14 15 o 16.65090 4.107121  3.496849       1.541440  3.708400       1.691930  2.463838       3.738757  17.53409 4.719716  15.76771 6.722949  1.766380       8.214241 
1 1 1 23 14 16 o 10.86007 3.551312  -0.5744102     1.432635  -1.029048      1.605667  1.200509       3.172576  8.288054 3.880755  13.43210 5.948698  -5.144041      7.102624 
1 1 1 23 15 0  o 55.85792 2.298729  31.27902       2.419715  30.57773       2.970916  32.66092       4.170422  55.03914 2.712947  56.67669 3.711677  0.000000       0.000000 
1 1 1 23 15 1  o 80.47340 1.149068  65.09255       1.826808  66.42484       2.416453  63.31555       2.790781  81.44831 1.483428  79.49849 1.755242  1.949821       2.298136 
1 1 1 23 15 2  o 63.24885 1.357411  40.49350       1.699340  34.89720       2.454467  45.64573       2.355072  58.99751 2.080145  67.50018 1.744493  -8.502674      2.714822 
1 1 1 23 15 3  o 17.46161 2.205375  3.395945       0.6100606 3.610962       0.6939729 2.664630       1.279848  18.98410 1.827774  15.93913 4.014220  3.044975       4.410750 
1 1 1 23 15 4  o 72.24548 1.127717  52.19613       1.368507  52.12854       1.557789  52.42467       2.864455  72.17403 1.079190  72.31693 1.980487  -0.1429062     2.255434 
1 1 1 23 15 5  o 86.45777 1.502467  75.60515       2.399746  76.66443       2.896621  73.28714       4.284937  87.48087 1.655574  85.43467 2.507727  2.046204       3.004933 
1 1 1 23 15 6  o 19.93385 4.611455  3.642576       1.433061  3.683971       1.494534  3.170199       5.048627  18.70724 4.106349  21.16047 8.258327  -2.453234      9.222910 
1 1 1 23 15 7  f 73.01888 1.374014  53.56645       2.004357  54.55639       2.785801  52.50399       2.886033  73.72659 1.889278  72.31116 1.995565  1.415436       2.748027 
1 1 1 23 15 8  o 20.40730 2.682953  4.485627       1.037967  5.202823       1.362577  3.494034       1.602172  22.68878 3.002755  18.12582 4.447067  4.562958       5.365906 
1 1 1 23 15 9  o 14.42440 3.128591  2.114670       1.116619  3.354233       1.452161  0.3215733      1.746556  17.69492 4.167323  11.15387 4.667521  6.541049       6.257182 
1 1 1 23 15 10 o 32.62508 1.826084  10.66260       1.105469  10.46962       1.329242  11.09548       1.990778  32.22597 2.062376  33.02418 3.014122  -0.7982101     3.652168 
1 1 1 23 15 11 o 38.90636 1.317942  15.11749       0.9003550 15.55118       1.773604  14.96693       1.045019  39.20636 2.261883  38.60636 1.353428  0.5999985      2.635883 
1 1 1 23 15 12 o 51.72401 1.151500  27.02223       1.148798  26.89968       1.890684  27.09395       1.446419  51.56870 1.833170  51.87932 1.394023  -0.3106232     2.303001 
1 1 1 23 15 13 o 11.66280 2.847152  1.169826       0.6653090 1.793995       1.555288  1.030029       0.7360536 13.30713 4.687819  10.01848 3.232562  3.288654       5.694304 
1 1 1 23 15 14 o 12.03968 3.383318  -0.3308787     1.322193  -2.065971      1.622655  3.097272       2.280841  7.629598 3.664923  16.44976 5.688209  -8.820164      6.766637 
1 1 1 23 15 15 o 30.43608 3.997630  12.95442       2.001136  14.39503       2.340755  9.042186       3.857419  36.44350 3.211485  24.42867 7.321922  12.01483       7.995260 
1 1 1 23 15 16 o 14.21074 6.129379  0.000000       0.000000  ?              ?         2.171598       3.172510  ?        ?         14.21074 6.129379  ?              ?        
1 1 1 23 16 0  o 70.88228 2.064190  51.18396       2.807732  52.83636       3.558597  48.45890       4.569923  72.49955 2.460430  69.26500 3.315088  0.000000       0.000000 
1 1 1 23 16 1  o 85.28279 2.389053  74.12535       3.010289  74.57680       3.296717  71.86082       7.383650  86.26588 1.910788  84.29971 4.379405  1.966179       4.778106 
1 1 1 23 16 2  o 81.83030 1.956313  67.65927       2.714036  68.01769       3.107553  66.50684       5.572257  82.38731 1.885942  81.27328 3.428099  1.114029       3.912626 
1 1 1 23 16 3  o 54.64806 2.252896  34.48979       1.260842  35.34278       1.317230  25.16211       4.355914  59.42725 1.108271  49.86887 4.367368  9.558380       4.505793 
1 1 1 23 16 4  o 96.79919 2.067728  88.10310       2.873043  85.61398       3.100117  103.2512       7.647765  92.44509 1.676734  101.1533 3.780285  -8.708199      4.135455 
1 1 1 23 16 5  f 31.70765 1.675097  10.31681       1.004753  10.83188       1.252093  9.385295       1.683827  32.86700 1.904787  30.54829 2.756009  2.318718       3.350194 
1 1 1 23 16 6  o 46.27496 1.386685  21.97981       1.217971  23.21631       1.526061  19.81012       2.021506  48.13437 1.585210  44.41555 2.275673  3.718815       2.773370 
1 1 1 23 16 7  o 29.42660 1.936727  8.738811       1.139283  8.754745       1.637248  8.723854       1.586337  29.44854 2.779845  29.40465 2.697426  0.4389572E-01  3.873454 
1 1 1 23 16 8  o 62.25726 1.430827  38.96469       1.781391  39.51493       2.514562  38.41032       2.523999  62.70144 2.005187  61.81309 2.041638  0.8883514      2.861654 
1 1 1 23 16 9  o 62.15621 1.519222  38.99346       1.885600  39.43921       2.603354  38.50157       2.734779  62.54660 2.081132  61.76582 2.213829  0.7807770      3.038445 
1 1 1 23 16 10 o 44.76873 1.576080  20.29852       1.401775  20.84136       1.891957  19.63785       2.087212  45.46184 2.080819  44.07562 2.367763  1.386219       3.152159 
1 1 1 23 16 11 o 22.29394 3.814719  5.453276       1.616607  5.597302       2.785049  5.380090       1.985297  22.31446 6.077407  22.27342 4.612316  0.4104042E-01  7.629439 
1 1 1 23 16 12 o 7.364877 2.323126  -0.2135362     0.6423601 -0.8396161     1.264583  0.4186451E-02  0.7457342 7.734445 3.553651  6.995309 2.993195  0.7391362      4.646251 
1 1 1 23 16 13 o 11.99406 3.526237  0.4161882      1.295316  -0.1554555     1.542924  1.780974       2.384043  9.579462 4.203165  14.40866 5.663109  -4.829200      7.052474 
1 1 1 23 16 14 o 16.98756 3.878497  3.194199       1.361505  2.889711       1.576818  4.086355       2.699083  15.79761 4.670013  18.17751 6.193700  -2.379896      7.756993 
1 1 1 23 16 15 o 15.21142 4.191837  2.697269       1.670274  2.736509       1.884922  2.553814       3.604014  14.94978 5.170859  15.47305 6.599106  -0.5232630     8.383674 
1 1 1 23 16 16 o 17.05687 6.639835  0.000000       0.000000  ?              ?         4.627081       3.259355  ?        ?         17.05687 6.639835  ?              ?        
1 1 1 23 17 0  o 38.04629 3.310115  15.48030       2.289799  16.48217       2.877736  13.75131       3.780430  40.02860 3.651711  36.06397 5.521997  0.000000       0.000000 
1 1 1 23 17 1  o 73.71581 1.312081  54.21581       1.812226  53.77772       2.201824  55.13579       3.190771  73.28283 1.502278  74.14877 2.151601  -0.8659439     2.624162 
1 1 1 23 17 2  o 6.827387 2.229646  -0.4235746     0.5559188 -0.3059061     0.6122172 -0.9765333     1.327156  5.700168 2.563500  7.954606 3.648802  -2.254438      4.459292 
1 1 1 23 17 3  o 89.18667 1.178291  79.01484       1.779132  78.43521       2.029083  80.94235       3.700155  88.52663 1.146030  89.84671 2.059149  -1.320084      2.356582 
1 1 1 23 17 4  o 108.8561 1.440035  118.6388       2.975385  118.1883       3.666328  119.5077       5.092290  108.6042 1.687931  109.1080 2.333601  -0.5037766     2.880070 
1 1 1 23 17 5  o 41.19292 1.336942  16.73125       1.063562  15.97386       1.326725  18.09323       1.779124  39.92360 1.661580  42.46225 2.094948  -2.538654      2.673884 
1 1 1 23 17 6  o 79.60516 1.278479  63.42010       1.932448  63.05105       2.381013  64.13236       3.307837  79.30964 1.501087  79.90067 2.069968  -0.5910339     2.556957 
1 1 1 23 17 7  o 40.02713 1.626314  16.09932       1.300978  16.83171       1.882288  15.42944       1.800179  40.89731 2.301237  39.15694 2.298672  1.740372       3.252627 
1 1 1 23 17 8  o 59.80813 1.415650  36.15325       1.682639  37.57804       2.283366  34.46008       2.489150  61.12811 1.867689  58.48815 2.127910  2.639954       2.831301 
1 1 1 23 17 9  o 32.59216 1.927823  10.69065       1.250456  10.05173       1.670781  11.50429       1.885438  31.50449 2.651655  33.67984 2.799060  -2.175358      3.855647 
1 1 1 23 17 10 o 23.62686 4.466490  6.521910       1.743546  4.450462       4.850401  6.829288       1.868434  21.48200 8.164418  25.77171 3.624971  -4.289711      8.932981 
1 1 1 23 17 11 o 9.797873 3.077332  -0.3931094     1.180328  -0.4020385E-01 1.461111  -1.056015      2.002533  9.629968 4.156696  9.965776 4.538916  -0.3358088     6.154663 
1 1 1 23 17 12 o 11.24088 3.252561  0.4389455      1.260758  1.526613       1.571105  -1.528214      2.112891  12.79029 4.690735  9.691478 4.507064  3.098815       6.505123 
1 1 1 23 17 13 o 33.01764 2.430814  11.80579       1.462173  12.42326       1.771763  10.48726       2.589080  34.77026 2.547814  31.26501 4.140539  3.505255       4.861627 
1 1 1 23 17 14 o 13.79789 3.486358  2.022354       1.376709  3.163635       1.651491  -0.5772349     2.492483  16.38130 4.759259  11.21449 5.095902  5.166811       6.972716 
1 1 1 23 17 15 o 11.31128 5.405740  0.000000       0.000000  ?              ?         -1.567013      3.418322  ?        ?         11.31128 5.405740  ?              ?        
1 1 1 23 18 0  o 30.86595 3.357316  10.07052       1.247527  10.01859       1.341273  10.40353       3.396584  31.40942 2.155717  30.32248 6.359180  0.000000       0.000000 
1 1 1 23 18 1  o 57.03107 1.302098  32.41397       1.460209  33.56864       2.302571  31.63723       1.888533  57.86561 1.989585  56.19652 1.680294  1.669090       2.604196 
1 1 1 23 18 2  o 97.12115 1.237777  93.83936       2.122938  93.08876       2.472166  95.94742       4.142979  96.43130 1.281827  97.81100 2.117849  -1.379700      2.475554 
1 1 1 23 18 3  o 125.1960 1.556321  157.5601       3.728940  158.2307       4.648164  156.3493       6.246105  125.6345 1.849875  124.7575 2.503298  0.8769684      3.112642 
1 1 1 23 18 4  o 25.11454 1.793254  6.522819       0.8624186 7.089132       1.102771  5.631075       1.383811  26.57983 2.074452  23.64926 2.925696  2.930571       3.586509 
1 1 1 23 18 5  o 47.90292 1.279785  23.00168       1.170679  22.97002       1.453299  23.06021       1.975658  47.87704 1.517741  47.92878 2.061034  -0.5173874E-01 2.559570 
1 1 1 23 18 6  f 59.49313 1.262489  35.74516       1.452715  36.39148       1.843304  34.68567       2.360058  60.23817 1.530013  58.74809 2.008625  1.490082       2.524978 
1 1 1 23 18 7  o 56.28381 1.289711  32.19294       1.382124  33.11840       1.723878  30.52746       2.312575  57.46770 1.499867  55.09993 2.098528  2.367771       2.579423 
1 1 1 23 18 8  o 62.98196 1.472369  40.22500       1.840884  42.30947       2.498429  37.74928       2.722828  64.81446 1.927370  61.14947 2.226371  3.664993       2.944738 
1 1 1 23 18 9  o 29.79427 5.128117  9.107306       1.889433  10.80451       6.625587  8.957067       1.971288  29.97479 9.701161  29.61374 3.328332  0.3610477      10.25623 
1 1 1 23 18 10 o 25.70105 2.293264  6.670048       1.131330  6.437795       1.403737  7.100510       1.911046  25.14990 2.790741  26.25220 3.639781  -1.102301      4.586528 
1 1 1 23 18 11 o 29.71986 3.774297  8.437625       1.382508  8.055309       1.458385  11.82758       4.342685  28.06475 2.598250  31.37496 7.087338  -3.310213      7.548594 
1 1 1 23 18 12 o 42.62507 1.836418  18.93837       1.520678  19.96235       1.966365  17.41475       2.398602  44.23285 2.222742  41.01729 2.923891  3.215561       3.672836 
1 1 1 23 18 13 o 16.26466 3.650058  3.097804       1.381759  3.798373       1.705488  1.759476       2.357243  18.26233 4.654707  14.26700 5.623647  3.995328       7.300117 
1 1 1 23 18 14 o 15.55003 4.246192  2.791695       1.916937  1.537061       3.207181  3.489032       2.391035  14.39580 6.185091  16.70426 5.819385  -2.308459      8.492384 
1 1 1 23 18 15 o 13.03499 5.916447  0.000000       0.000000  ?              ?         0.6951414      3.338891  ?        ?         13.03499 5.916447  ?              ?        
1 1 1 23 19 0  o 9.548323 4.458688  -0.1492836     1.947218  0.4096226E-01  2.311974  -0.6136009     3.611875  8.781634 5.699233  10.31501 6.858449  0.000000       0.000000 
1 1 1 23 19 1  o 76.31038 1.121399  58.20788       1.688400  57.55691       2.207633  59.12521       2.620654  75.80836 1.456062  76.81240 1.705879  -1.004036      2.242798 
1 1 1 23 19 2  o 84.19981 1.185170  69.65610       1.814111  67.78993       2.141949  74.39148       3.412021  82.28045 1.301615  86.11916 1.980988  -3.838715      2.370341 
1 1 1 23 19 3  o 43.11189 1.280071  18.43134       1.068674  17.85192       1.342169  19.43495       1.766416  42.20912 1.589904  44.01467 2.006622  -1.805550      2.560142 
1 1 1 23 19 4  o 20.08447 2.294213  4.227061       0.8591005 4.495120       1.091682  3.791013       1.392350  21.14058 2.581958  19.02837 3.793039  2.112206       4.588426 
1 1 1 23 19 5  o 54.26485 1.195300  29.61586       1.246034  29.79281       1.561269  29.30542       2.067979  54.51507 1.431961  54.01464 1.914276  0.5004311      2.390599 
1 1 1 23 19 6  o 73.33948 1.252551  53.51590       1.772785  52.24479       2.219154  55.75782       2.947165  72.17984 1.537239  74.49912 1.977987  -2.319283      2.505102 
1 1 1 23 19 7  o 19.86182 2.460873  3.688088       0.9087508 2.921261       1.089808  5.438152       1.646373  16.64454 3.391385  23.07911 3.566803  -6.434570      4.921746 
1 1 1 23 19 8  o 22.70482 2.571697  5.498222       1.025530  5.705729       1.229390  5.023474       1.859541  23.74433 2.588809  21.66531 4.444386  2.079012       5.143393 
1 1 1 23 19 9  o 51.88087 1.536378  27.18490       1.591652  29.12180       2.262697  25.28776       2.239356  53.72585 2.105781  50.03589 2.237749  3.689957       3.072757 
1 1 1 23 19 10 o 46.18639 4.015973  16.43280       1.734223  15.69373       1.774650  32.10257       8.171473  39.37555 2.253492  52.99722 7.709340  -13.62167      8.031945 
1 1 1 23 19 11 o 37.36874 1.980375  14.23586       1.471017  13.40061       1.954608  15.32689       2.233925  36.14838 2.703590  38.58910 2.894503  -2.440723      3.960750 
1 1 1 23 19 12 o 12.49903 3.385622  1.024757       1.349396  2.431111       1.697889  -1.386635      2.223288  14.92737 4.912430  10.07069 4.660233  4.856687       6.771244 
1 1 1 23 19 13 o 22.53772 3.284050  6.479164       1.378502  7.901269       1.698363  3.733308       2.359953  27.40995 3.098077  17.66550 5.791533  9.744453       6.568100 
1 1 1 23 19 14 o 11.12527 3.712806  -1.789706      2.165181  -2.847783      2.979027  -0.6049056     3.152379  10.18738 4.911133  12.06315 5.569603  -1.875772      7.425611 
1 1 1 23 19 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 23 20 0  o 7.958564 3.838354  -0.7011078E-01 1.123770  0.9642005E-01  1.183097  -1.606739      3.593831  6.430958 4.139549  9.486169 6.464980  0.000000       0.000000 
1 1 1 23 20 1  o 48.78467 1.173176  24.03920       1.123193  24.90778       1.469195  22.81758       1.742388  49.86473 1.473180  47.70460 1.826227  2.160130       2.346351 
1 1 1 23 20 2  o 86.15237 1.150344  74.25002       1.741089  74.10957       2.024713  74.64859       3.411019  86.03951 1.176618  86.26525 1.977053  -0.2257462     2.300689 
1 1 1 23 20 3  o 61.43707 1.167269  37.87803       1.391788  38.00031       1.768089  37.67882       2.256704  61.58624 1.435458  61.28790 1.841068  0.2983322      2.334539 
1 1 1 23 20 4  o 66.82156 1.185868  44.34479       1.507136  43.35966       1.853230  46.26884       2.589952  65.76986 1.408875  67.87328 1.907932  -2.103416      2.371736 
1 1 1 23 20 5  o 24.55643 1.862109  5.586044       0.8754677 4.043037       1.080780  8.530521       1.492993  20.02020 2.699225  29.09265 2.565928  -9.072447      3.724218 
1 1 1 23 20 6  o 18.69354 2.390182  3.521606       0.8370419 3.310541       1.033708  3.923548       1.426502  18.09337 2.856594  19.29371 3.832982  -1.200344      4.780364 
1 1 1 23 20 7  o 23.84572 3.948579  7.202405       1.502973  3.849886       3.833306  7.811405       1.633790  19.97115 7.326715  27.72029 2.946922  -7.749136      7.897157 
1 1 1 23 20 8  o 40.20118 1.544658  16.05439       1.089559  15.78360       1.262126  16.84653       2.158665  39.63197 1.592308  40.77040 2.647344  -1.138432      3.089316 
1 1 1 23 20 9  o 25.12174 3.993443  7.129352       1.324392  7.226316       1.403030  6.336377       4.012268  26.67251 2.630105  23.57097 7.541413  3.101542       7.986887 
1 1 1 23 20 10 f 21.38765 2.902447  4.658221       1.199880  3.429538       1.537499  6.572270       1.918985  17.68279 4.367514  25.09251 3.823822  -7.409714      5.804893 
1 1 1 23 20 11 o 27.95148 2.459884  7.224700       1.285828  5.589788       1.524013  11.26360       2.395371  23.16865 3.288956  32.73431 3.658809  -9.565660      4.919768 
1 1 1 23 20 12 o 32.63214 2.473676  11.83001       1.491668  13.39619       1.877872  9.152080       2.455524  36.08680 2.601882  29.17748 4.207911  6.909327       4.947353 
1 1 1 23 20 13 o 13.80218 4.470503  -1.547517      2.131813  3.989309       4.918911  -2.827997      2.365511  18.51707 7.794861  9.087290 4.379694  9.429783       8.941006 
1 1 1 23 20 14 o 17.18910 4.339202  3.620250       2.070644  1.109081       2.827666  6.523816       3.040577  13.10611 5.720695  21.27209 6.525975  -8.165977      8.678404 
1 1 1 23 20 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 23 21 0  o 13.55692 4.546109  2.294945       1.007779  2.249625       1.056746  2.750237       3.349440  13.12976 4.490453  13.98408 7.905962  0.000000       0.000000 
1 1 1 23 21 1  o 31.28371 1.354718  9.564364       0.8331888 8.508743       1.065304  11.22732       1.337089  29.12357 1.828939  33.44385 1.999006  -4.320284      2.709436 
1 1 1 23 21 2  o 53.70045 1.185464  29.12420       1.259132  30.47024       1.684569  27.42019       1.895375  55.12994 1.527817  52.27096 1.813029  2.858974       2.370928 
1 1 1 23 21 3  o 25.70343 1.702126  6.400253       0.8494520 5.675110       1.058640  7.711143       1.423376  23.75016 2.228700  27.65671 2.573292  -3.906555      3.404252 
1 1 1 23 21 4  o 26.00129 1.795654  6.720209       0.8895561 6.517128       1.094254  7.115943       1.527513  25.45827 2.149112  26.54430 2.877291  -1.086031      3.591307 
1 1 1 23 21 5  o 44.16168 1.303673  19.87490       1.091288  20.53598       1.356183  18.66053       1.838068  45.25138 1.498500  43.07198 2.133717  2.179398       2.607345 
1 1 1 23 21 6  o 62.35284 1.984709  38.26659       2.087231  41.70424       4.418971  37.27941       2.368034  63.86486 3.459627  60.84083 1.946090  3.024029       3.969418 
1 1 1 23 21 7  o 19.09662 2.561973  3.900954       0.8981304 4.098382       1.103110  3.512733       1.546867  20.10730 2.743060  18.08594 4.327868  2.021357       5.123945 
1 1 1 23 21 8  o 19.55110 2.568680  4.197330       0.9060983 4.566952       1.107451  3.448834       1.575942  21.22558 2.608765  17.87662 4.425700  3.348959       5.137360 
1 1 1 23 21 9  o 31.49250 2.054367  10.05015       1.286225  9.564896       1.712058  10.67891       1.948854  30.64844 2.793059  32.33655 3.013391  -1.688108      4.108735 
1 1 1 23 21 10 o 16.64976 3.322614  3.146105       1.168616  3.635300       1.502000  2.395744       1.860218  18.18567 4.209496  15.11384 5.141906  3.071835       6.645227 
1 1 1 23 21 11 o 13.60546 3.413440  1.874434       1.186112  2.353601       1.534806  1.163909       1.868958  14.66529 4.661472  12.54564 4.987682  2.119651       6.826880 
1 1 1 23 21 12 o 11.65564 3.388741  0.7221609      1.300294  1.385038       1.620215  -0.4773812     2.179534  12.45658 4.723245  10.85471 4.860579  1.601873       6.777483 
1 1 1 23 21 13 o 20.23159 4.484050  5.519627       2.031680  4.734276       3.351435  5.975923       2.554599  18.78113 6.854584  21.68205 5.782864  -2.900925      8.968101 
1 1 1 23 21 14 o 18.09354 6.818106  5.390979       3.358918  5.390979       3.358918  ?              ?         18.09354 6.818106  ?        ?         ?              ?        
1 1 1 23 22 0  o 44.24191 2.344354  20.15623       1.334066  20.19840       1.425869  19.85999       3.779031  44.82289 1.594972  43.66094 4.409088  0.000000       0.000000 
1 1 1 23 22 1  o 48.93244 1.006267  24.10626       0.9710346 24.65416       1.279402  23.36182       1.491332  49.60198 1.289668  48.26290 1.545008  1.339081       2.012534 
1 1 1 23 22 2  o 28.90555 2.514817  6.356388       1.019270  5.661973       1.081130  11.90888       3.057120  23.71949 2.278990  34.09161 4.483685  -10.37212      5.029635 
1 1 1 23 22 3  o 22.87680 1.944271  5.347794       0.8476938 5.515549       1.059567  5.049485       1.412943  23.41437 2.262642  22.33923 3.162470  1.075144       3.888543 
1 1 1 23 22 4  o 16.28654 2.785452  2.746728       0.9253806 1.675357       1.255454  4.021249       1.369319  12.98745 4.224175  19.58563 3.631986  -6.598177      5.570905 
1 1 1 23 22 5  o 21.48495 3.601342  6.729935       1.423028  -0.3794728     3.875320  7.837955       1.529906  15.16123 6.656718  27.80866 2.750772  -12.64743      7.202683 
1 1 1 23 22 6  o 32.23089 1.562681  10.53737       0.9401440 10.64389       1.144030  10.31581       1.649952  32.53466 1.758171  31.92712 2.583935  0.6075478      3.125362 
1 1 1 23 22 7  o 18.14243 4.035963  3.009075       0.9983613 2.989067       1.030524  3.314692       4.027577  16.86399 3.171937  19.42087 7.422586  -2.556881      8.071925 
1 1 1 23 22 8  o 8.706839 2.754129  -0.3222063     0.9072744 0.8045495E-01  1.040222  -1.602350      1.854751  8.422122 3.566818  8.991555 4.197464  -0.5694332     5.508257 
1 1 1 23 22 9  o 26.13989 2.169777  7.230032       1.025669  7.553732       1.231543  6.497237       1.852975  27.28325 2.256959  24.99654 3.706463  2.286709       4.339554 
1 1 1 23 22 10 o 23.73416 2.718501  6.123040       1.226208  6.678468       1.620392  5.378769       1.875736  25.37129 3.193357  22.09702 4.400392  3.274269       5.437001 
1 1 1 23 22 11 o 33.51830 2.310764  11.71443       1.473976  11.64288       1.824459  11.84890       2.501136  33.59747 2.715173  33.43914 3.739833  0.1583290      4.621527 
1 1 1 23 22 12 o 12.71264 3.936156  0.2792926      1.937423  -5.994715      4.529192  1.684435       2.143426  11.77130 5.757638  13.65396 5.368698  -1.882661      7.872313 
1 1 1 23 22 13 o 14.66296 4.382210  0.5928203      2.457863  -3.125262      3.312298  5.148654       3.666518  10.63550 5.138708  18.69041 7.099911  -8.054910      8.764420 
1 1 1 23 22 14 o 11.77698 5.638731  -1.966308      3.763373  -1.966308      3.763373  ?              ?         11.77698 5.638731  ?        ?         ?              ?        
1 1 1 23 23 0  o 28.94706 4.081367  9.242548       1.087963  9.212350       1.135093  9.583714       3.815262  30.14235 1.898389  27.75178 7.938913  0.000000       0.000000 
1 1 1 23 23 1  o 42.14746 1.043488  17.82347       0.8698685 17.90282       1.149349  17.71707       1.330878  42.26554 1.359676  42.02938 1.583272  0.2361603      2.086976 
1 1 1 23 23 2  o 20.07421 2.412496  4.176661       0.9394509 4.681804       1.315603  3.651075       1.341958  21.51496 3.057414  18.63345 3.732663  2.881516       4.824992 
1 1 1 23 23 3  o 15.08443 3.695613  2.137305       1.184316  2.231165       1.318298  1.744686       2.696253  14.60175 4.255341  15.56711 6.043367  -0.9653606     7.391225 
1 1 1 23 23 4  o 37.75975 1.523570  14.34076       1.148591  15.57420       1.668873  13.23069       1.583215  39.30294 2.123089  36.21657 2.185761  3.086369       3.047139 
1 1 1 23 23 5  o 70.86963 1.240185  50.59646       1.707445  50.89108       2.174253  50.12245       2.757889  71.18700 1.527142  70.55225 1.954501  0.6347427      2.480371 
1 1 1 23 23 6  o 50.18550 2.219489  26.51453       1.471566  26.81783       1.578964  24.50983       4.059443  51.67010 1.527928  48.70089 4.167729  2.969212       4.438979 
1 1 1 23 23 7  f 26.76350 1.849686  6.971046       0.9241555 6.484446       1.105318  8.101395       1.684639  25.33466 2.181434  28.19235 2.987759  -2.857693      3.699373 
1 1 1 23 23 8  o 31.60127 1.751038  9.945594       1.007134  9.688210       1.191151  10.59097       1.886178  30.98870 1.921912  32.21383 2.927591  -1.225124      3.502076 
1 1 1 23 23 9  o 41.78734 1.545006  17.95789       1.183285  18.28900       1.422482  17.21409       2.132019  42.56078 1.671118  41.01390 2.599142  1.546883       3.090012 
1 1 1 23 23 10 o 16.41009 3.242290  2.844340       1.069905  2.354525       1.324674  3.763407       1.814539  14.62082 4.267138  18.19935 4.882758  -3.578536      6.484581 
1 1 1 23 23 11 o 16.29834 4.349819  2.574461       2.202298  -3.917253      4.745311  4.356543       2.486273  13.38634 6.390669  19.21034 5.902801  -5.824008      8.699638 
1 1 1 23 23 12 o 12.96478 4.237494  -0.1287174     2.005978  -1.308148      5.075695  0.8960123E-01  2.183758  14.62668 6.857846  11.30289 4.979497  3.323788       8.474989 
1 1 1 23 23 13 o 20.08936 7.172399  0.000000       0.000000  ?              ?         6.355491       3.651743  ?        ?         20.08936 7.172399  ?              ?        
1 1 1 23 23 14 f 8.272267 4.172036  -7.697102      3.222244  -7.697102      3.222244  ?              ?         8.272267 4.172036  ?        ?         ?              ?        
1 1 1 23 24 0  o 76.78986 1.816654  61.27206       2.241510  62.60922       2.528491  56.36419       4.844137  79.00335 1.601710  74.57636 3.261203  0.000000       0.000000 
1 1 1 23 24 1  o 28.11503 1.227016  8.206166       0.6494284 8.831090       0.8119318 7.096303       1.082034  29.67492 1.368044  26.55515 2.037333  3.119774       2.454032 
1 1 1 23 24 2  o 34.07121 1.330272  11.79717       0.8971752 13.10981       1.234726  10.32894       1.305854  36.11737 1.709324  32.02506 2.038801  4.092308       2.660545 
1 1 1 23 24 3  f 60.38240 1.353603  36.70356       1.619334  36.81903       2.465979  36.61602       2.147150  60.43716 2.040118  60.32764 1.779574  0.1095161      2.707206 
1 1 1 23 24 4  o 55.20728 1.889398  31.90203       1.519500  32.40755       1.663432  29.35429       3.734340  56.81801 1.463825  53.59655 3.483750  3.221462       3.778796 
1 1 1 23 24 5  o 12.59151 3.497163  1.268818       0.9716474 1.521331       1.017673  -1.334910      3.267865  12.17410 3.783756  13.00892 5.882497  -0.8348179     6.994325 
1 1 1 23 24 6  o 33.16029 1.540554  11.34979       0.9712597 11.98135       1.219551  10.25453       1.606025  34.50420 1.767249  31.81639 2.523897  2.687817       3.081108 
1 1 1 23 24 7  o 56.14963 1.249314  31.20685       1.315177  30.22976       1.590727  33.31752       2.337970  54.84968 1.450078  57.44958 2.034801  -2.599895      2.498628 
1 1 1 23 24 8  o 25.69016 1.905831  6.213138       0.9174285 5.328399       1.091018  8.349009       1.695165  22.87958 2.384263  28.50075 2.973895  -5.621176      3.811661 
1 1 1 23 24 9  o 13.24976 3.172826  1.814367       0.9729260 1.939843       1.184031  1.553524       1.707155  13.42120 4.063407  13.07831 4.874015  0.3428869      6.345652 
1 1 1 23 24 10 f 28.33868 4.751800  10.05096       1.912154  9.090473       5.634539  10.17597       2.032789  25.47756 8.927812  31.19980 3.257695  -5.722237      9.503599 
1 1 1 23 24 11 f 29.55833 4.621354  11.04951       2.136061  10.36815       5.102039  11.19433       2.352129  26.74277 8.498866  32.37389 3.632756  -5.631123      9.242707 
1 1 1 23 24 12 o 27.70253 4.172853  9.779963       2.653088  2.710142       3.566882  18.53534       3.969374  15.90481 6.663731  39.50025 5.024492  -23.59544      8.345707 
1 1 1 23 24 13 o 16.22096 4.472116  3.820909       2.233046  1.876371       3.530194  5.117954       2.883155  14.10933 6.258461  18.33260 6.389910  -4.223275      8.944232 
1 1 1 23 25 0  o 20.88063 4.552492  6.058751       1.136851  6.191200       1.193674  4.766104       3.729086  24.43970 2.488628  17.32158 8.758279  0.000000       0.000000 
1 1 1 23 25 1  o 7.098417 2.306141  -0.5822031     0.6993033 -0.1942471     0.8107718 -1.709303      1.381938  6.923620 3.042306  7.273215 3.466630  -0.3495951     4.612283 
1 1 1 23 25 2  o 36.11971 1.789542  13.24787       1.124371  13.29914       1.303378  13.09875       2.223019  36.36118 1.792265  35.87823 3.098005  0.4829445      3.579085 
1 1 1 23 25 3  o 22.20946 2.882482  5.187194       0.9893278 5.196424       1.101638  5.148724       2.249033  22.67497 2.429194  21.74394 5.228177  0.9310246      5.764965 
1 1 1 23 25 4  o 36.89148 1.349408  13.84911       0.9534584 14.22972       1.197336  13.18947       1.576277  37.63070 1.590903  36.15225 2.180054  1.478455       2.698816 
1 1 1 23 25 5  o 33.20915 1.499070  11.19902       0.9534806 11.38070       1.193782  10.87891       1.584588  33.62825 1.774968  32.79004 2.416264  0.8382111      2.998140 
1 1 1 23 25 6  o 29.34959 1.842057  8.677113       1.074118  8.171826       1.424197  9.343652       1.635743  28.38294 2.508897  30.31624 2.697800  -1.933302      3.684113 
1 1 1 23 25 7  o 45.50838 1.305204  21.17996       1.136064  21.91094       1.427316  19.91629       1.876643  46.65996 1.529487  44.35681 2.115394  2.303150       2.610407 
1 1 1 23 25 8  o 14.96945 2.953439  2.324131       0.8469332 2.165464       0.9944314 2.743177       1.616072  14.14080 3.524641  15.79809 4.740054  -1.657291      5.906878 
1 1 1 23 25 9  o 31.45967 1.869484  10.59726       1.048181  11.18443       1.251184  9.215207       1.919563  33.19934 1.884351  29.72001 3.229413  3.479326       3.738968 
1 1 1 23 25 10 o 14.42485 4.447010  1.014947       1.802556  -0.3345360E-01 5.040480  1.168688       1.930202  16.20377 7.317602  12.64593 5.055324  3.557838       8.894020 
1 1 1 23 25 11 f 18.11077 4.921659  3.594988       2.766541  0.2548247      4.029284  6.574086       3.805278  14.48807 6.542682  21.73347 7.354198  -7.245401      9.843318 
1 1 1 23 25 12 o 12.88643 4.224441  -1.013782      2.674767  1.302228       3.774765  -3.349348      3.790668  14.45807 6.437342  11.31478 5.472133  3.143286       8.448882 
1 1 1 23 25 13 o 11.61279 3.747585  -0.4114416E-01 1.950689  -2.085320      3.412578  0.9509444      2.377381  11.11864 5.334577  12.10695 5.264966  -0.9883041     7.495170 
1 1 1 23 26 0  o 44.01949 2.683278  21.91148       1.515780  22.61548       1.636325  17.65456       4.023746  47.39618 1.731261  40.64278 5.079631  0.000000       0.000000 
1 1 1 23 26 1  o 51.47562 0.9382913 26.53892       0.9570398 26.25597       1.266869  26.91504       1.460636  51.16750 1.237962  51.78374 1.410323  -0.6162415     1.876583 
1 1 1 23 26 2  o 28.26427 1.506878  8.052735       0.8514696 7.750091       1.188022  8.372401       1.220974  27.71719 2.143113  28.81134 2.118912  -1.094147      3.013756 
1 1 1 23 26 3  o 33.06728 1.403521  11.09274       0.9217487 12.03448       1.270088  10.04478       1.339803  34.57821 1.836543  31.55635 2.122874  3.021864       2.807043 
1 1 1 23 26 4  o 41.52505 1.287752  17.62817       1.021017  18.31547       1.281630  16.43419       1.689214  42.69588 1.500883  40.35422 2.092983  2.341656       2.575505 
1 1 1 23 26 5  o 25.37835 3.128443  7.941757       0.9626220 8.302178       1.029645  5.440532       2.712431  28.70817 1.793296  22.04853 5.994390  6.659643       6.256886 
1 1 1 23 26 6  f 35.85184 1.410390  12.95526       0.9554380 12.89320       1.171875  13.07831       1.650070  35.78348 1.637452  35.92020 2.296855  -0.1367149     2.820779 
1 1 1 23 26 7  o 20.80507 2.260353  4.490698       0.8526272 4.402299       1.030718  4.682298       1.517446  20.76210 2.482210  20.84803 3.778281  -0.8592415E-01 4.520705 
1 1 1 23 26 8  o 10.49126 2.844420  0.8319594      0.8769198 1.387535       1.044206  -0.4974185     1.615246  11.63136 3.852428  9.351155 4.185893  2.280204       5.688840 
1 1 1 23 26 9  o 17.77675 4.844389  3.103187       1.828283  2.468452       5.700583  3.175961       1.930250  18.81490 8.166959  16.73861 5.212792  2.076296       9.688778 
1 1 1 23 26 10 o 18.39795 4.997712  3.917750       2.663833  2.352664       4.083966  5.076691       3.514338  16.80248 7.089228  19.99341 7.046371  -3.190933      9.995424 
1 1 1 23 26 11 o 21.21588 5.281327  6.700465       2.790988  6.644994       3.991142  6.753551       3.904393  21.10280 7.501895  21.32895 7.435806  -0.2261524     10.56265 
1 1 1 23 26 12 o 17.49257 4.737223  4.784642       2.448854  2.575867       3.415310  7.121806       3.513169  14.54689 6.317999  20.43825 7.060313  -5.891354      9.474446 
1 1 1 23 26 13 o 10.68156 3.515697  -0.9545186     1.795220  0.8868101      2.824547  -2.202457      2.325304  12.39509 5.542228  8.968035 4.327149  3.427059       7.031395 
1 1 1 23 27 0  o 49.76066 2.482064  30.27386       1.424192  31.75636       1.521620  19.79674       4.045107  56.25376 1.354203  43.26755 4.775846  0.000000       0.000000 
1 1 1 23 27 1  o 12.77119 2.069082  1.825770       0.5223950 2.233092       0.6568538 1.124732       0.8617285 14.87219 2.208329  10.67020 3.499670  4.201991       4.138165 
1 1 1 23 27 2  o 11.73054 2.732373  1.362948       0.7420862 1.460329       1.078419  1.275363       1.022731  12.05128 3.915030  11.40980 3.812608  0.6414804      5.464745 
1 1 1 23 27 3  o 43.39403 1.174134  19.05635       1.010478  19.95134       1.364185  17.96835       1.504103  44.54949 1.531090  42.23857 1.780485  2.310913       2.348268 
1 1 1 23 27 4  o 17.02006 2.379874  2.873825       0.7557258 2.347197       0.9312611 3.889502       1.293295  14.86605 3.222869  19.17407 3.502615  -4.308026      4.759748 
1 1 1 23 27 5  f 18.90893 2.320114  3.973670       0.7797923 4.397117       0.9543508 3.123061       1.352615  20.82747 2.291087  16.99039 4.035174  3.837078       4.640227 
1 1 1 23 27 6  o 7.743701 2.384915  -0.2792307     0.7426075 0.4459623      0.8765259 -2.123606      1.397857  8.604959 3.417382  6.882443 3.327577  1.722517       4.769829 
1 1 1 23 27 7  o 23.62959 2.176727  5.900770       0.9513204 6.122488       1.159561  5.444286       1.663818  24.48808 2.367604  22.77109 3.653356  1.716993       4.353453 
1 1 1 23 27 8  o 15.51924 3.285295  2.702412       1.111281  3.092941       1.510179  2.241203       1.641157  16.59864 4.455003  14.43985 4.829659  2.158790       6.570590 
1 1 1 23 27 9  f 24.94505 4.554434  6.507343       1.730971  9.210166       4.798403  6.103000       1.855937  25.98110 8.240591  23.90899 3.881254  2.072113       9.108868 
1 1 1 23 27 10 o 16.19488 4.842197  2.388194       2.677898  1.614939       4.423939  2.835377       3.364268  16.01980 7.068583  16.36996 6.619867  -0.3501568     9.684395 
1 1 1 23 27 11 o 22.05326 4.726470  6.111234       2.297932  3.571274       2.834692  10.97958       3.924490  16.56557 6.257408  27.54096 7.085402  -10.97539      9.452940 
1 1 1 23 27 12 o 14.03380 4.211531  1.829644       2.128332  0.2832250      3.096733  3.214037       2.930015  12.45693 5.665701  15.61068 6.232801  -3.153749      8.423062 
1 1 1 23 28 0  o 8.285419 3.959959  0.3283350      0.7285758 0.3424993      0.7428141 -0.3055059E-01 3.739050  5.791453 3.518048  10.77938 7.095664  0.000000       0.000000 
1 1 1 23 28 1  o 74.43951 1.304946  55.36664       1.742965  54.77063       2.048396  56.93022       3.317790  73.84499 1.386957  75.03404 2.210857  -1.189056      2.609892 
1 1 1 23 28 2  o 75.44630 1.167923  57.28940       1.761775  57.89847       2.469535  56.65815       2.514114  75.86150 1.627661  75.03110 1.675381  0.8304062      2.335847 
1 1 1 23 28 3  o 68.42975 1.122800  47.24479       1.529371  48.73185       2.084262  45.51017       2.251071  69.62250 1.496830  67.23699 1.673983  2.385506       2.245600 
1 1 1 23 28 4  o 17.56023 2.613741  3.368309       0.8122329 3.506342       0.9525318 3.000516       1.554854  18.55346 2.566992  16.56699 4.553804  1.986473       5.227483 
1 1 1 23 28 5  o 8.302705 2.515385  0.2513953E-01  0.7457815 0.3284212      0.9356806 -0.5031347     1.234907  8.517344 3.473754  8.088065 3.638912  0.4292793      5.030770 
1 1 1 23 28 6  o 10.18820 2.809254  -0.6765942E-01 0.9348470 -1.381952      1.209331  1.883957       1.473657  6.867624 3.259235  13.50877 4.576573  -6.641142      5.618508 
1 1 1 23 28 7  o 22.68482 2.389065  5.296230       1.072606  4.738058       1.398916  6.092488       1.670839  21.28893 3.285548  24.08070 3.469249  -2.791769      4.778129 
1 1 1 23 28 8  o 24.16984 3.705333  0.000000       0.000000  ?              ?         6.183913       1.791147  ?        ?         24.16984 3.705333  ?              ?        
1 1 1 23 28 9  o 16.61342 4.813479  2.650791       2.627516  0.6189600      4.333333  3.832155       3.304228  15.31213 6.855137  17.91470 6.759098  -2.602565      9.626958 
1 1 1 23 28 10 o 18.49719 4.930226  4.703148       2.505504  3.687828       3.437724  5.853556       3.659278  17.00446 6.763180  19.98993 7.175508  -2.985464      9.860453 
1 1 1 23 28 11 o 23.21691 6.932982  0.000000       0.000000  ?              ?         8.716631       3.462813  ?        ?         23.21691 6.932982  ?              ?        
1 1 1 23 28 12 o 25.24510 3.947321  8.945128       2.143083  4.435827       2.970489  13.84003       3.094892  16.95713 6.405471  33.53308 4.614685  -16.57595      7.894642 
1 1 1 23 29 0  o 22.01628 4.275551  8.279465       0.8636886 8.545455       0.8873361 3.487615       3.766230  29.06884 1.535314  14.96371 8.412143  0.000000       0.000000 
1 1 1 23 29 1  o 37.33626 1.289948  13.88246       0.7717725 13.76405       0.8619363 14.36124       1.733249  37.03480 1.163684  37.63771 2.302543  -0.6029167     2.579897 
1 1 1 23 29 2  o 39.15992 1.131219  15.41517       0.8844375 14.19490       1.223547  16.75047       1.279923  37.53482 1.629883  40.78502 1.569110  -3.250195      2.262438 
1 1 1 23 29 3  o 34.16957 1.311245  11.77338       0.8947806 11.02977       1.229297  12.61128       1.304907  33.02396 1.861220  35.31517 1.847516  -2.291206      2.622490 
1 1 1 23 29 4  o 18.23122 2.585460  3.535420       0.8540329 3.528716       1.021358  3.551003       1.557136  18.54278 2.754058  17.91966 4.376481  0.6231174      5.170921 
1 1 1 23 29 5  o 43.55015 1.437070  19.29418       1.243701  18.92964       1.856715  19.59086       1.675004  43.13612 2.152159  43.96417 1.904965  -0.8280525     2.874140 
1 1 1 23 29 6  o 63.21980 1.369030  40.62325       1.722463  40.29487       2.559910  40.89491       2.328378  62.93568 2.033751  63.50393 1.833256  -0.5682526     2.738060 
1 1 1 23 29 7  o 47.76770 5.473976  25.71387       5.229585  25.71387       5.229585  ?              ?         47.76770 5.473976  ?        ?         ?              ?        
1 1 1 23 29 8  o 15.46224 6.262039  0.000000       0.000000  ?              ?         2.111107       3.016627  ?        ?         15.46224 6.262039  ?              ?        
1 1 1 23 29 9  o 14.37077 4.312399  1.066702       2.363236  -2.473877      3.854531  3.199210       2.991436  12.22030 5.808609  16.52125 6.375516  -4.300956      8.624799 
1 1 1 23 29 10 o 11.82622 5.479856  -0.7419397     3.087246  -0.7419397     3.087246  ?              ?         11.82622 5.479856  ?        ?         ?              ?        
1 1 1 23 29 11 o 13.24923 4.053753  1.094245       2.121177  -1.349999      3.251689  2.904822       2.798628  11.39022 5.377575  15.10825 6.067399  -3.718031      8.107506 
1 1 1 23 30 0  o 26.34642 4.168659  7.398333       0.8158658 7.317092       0.8363340 8.997415       3.710454  26.85803 1.568092  25.83480 8.188526  0.000000       0.000000 
1 1 1 23 30 1  o 14.02686 2.449256  2.116464       0.5434442 2.157258       0.5896224 1.886209       1.400821  14.58519 2.021306  13.46853 4.462033  1.116652       4.898511 
1 1 1 23 30 2  o 10.88940 2.592615  1.171200       0.6762041 0.8993006      0.9720367 1.426176       0.9412982 10.11003 3.691373  11.66877 3.641480  -1.558734      5.185230 
1 1 1 23 30 3  o 14.27127 2.712555  2.255280       0.8060923 1.666562       1.207973  2.727892       1.082322  12.66222 4.143531  15.88032 3.501854  -3.218102      5.425111 
1 1 1 23 30 4  o 16.63482 2.682989  3.072786       0.8821597 3.791554       1.224060  2.296039       1.272472  18.80132 3.378059  14.46832 4.169224  4.332997       5.365977 
1 1 1 23 30 5  o 14.43208 2.956284  2.303026       0.9213163 1.743569       1.337908  2.807588       1.270574  12.93803 4.360688  15.92613 3.992852  -2.988098      5.912569 
1 1 1 23 30 6  o 21.69099 5.017374  3.606086       2.112561  11.05975       5.032247  2.011450       2.327598  28.66305 8.301350  14.71892 5.637708  13.94413       10.03475 
1 1 1 23 30 7  o 20.78795 7.578300  5.511376       4.095472  5.511376       4.095472  ?              ?         20.78795 7.578300  ?        ?         ?              ?        
1 1 1 23 30 8  o 12.56571 4.021697  -0.1627601     1.978680  0.1376158      3.695717  -0.2834628     2.342743  13.91932 6.276986  11.21210 5.029477  2.707222       8.043394 
1 1 1 23 30 9  o 12.63801 4.030057  0.2529981      2.152217  0.3494283      2.951426  0.1434903      3.145196  12.59533 5.647677  12.68069 5.750581  -0.8536720E-01 8.060115 
1 1 1 23 30 10 o 10.48907 4.996753  -1.612188      2.866368  -1.612188      2.866368  ?              ?         10.48907 4.996753  ?        ?         ?              ?        
1 1 1 23 30 11 o 13.45849 4.139399  1.760268       2.048477  2.238053       3.203660  1.429816       2.664306  14.10266 6.121990  12.81432 5.573124  1.288336       8.278797 
1 1 1 23 31 0  o 14.04840 3.888273  2.729197       0.7233901 2.786881       0.7382978 1.343920       3.618035  16.33834 2.329178  11.75847 7.419541  0.000000       0.000000 
1 1 1 23 31 1  o 15.79305 2.467924  2.672819       0.7148391 2.754588       1.283896  2.636083       0.8605629 15.81292 4.043505  15.77319 2.830664  0.3972816E-01  4.935848 
1 1 1 23 31 2  o 21.05067 2.010282  4.587204       0.8050748 4.523419       1.359719  4.621636       0.9990100 20.83411 3.263204  21.26723 2.348708  -0.4331169     4.020564 
1 1 1 23 31 3  o 33.57829 1.475957  11.32152       0.9695886 12.22243       1.565040  10.76034       1.235187  34.59558 2.261908  32.56101 1.896727  2.034569       2.951915 
1 1 1 23 31 4  o 26.73520 4.168211  10.86515       1.308959  4.414210       4.986059  11.34265       1.356539  20.08502 8.085072  33.38538 2.031636  -13.30035      8.336422 
1 1 1 23 31 5  o 27.42448 4.323156  10.36194       1.969172  6.050127       4.546774  11.35742       2.184693  21.90840 7.985118  32.94056 3.316113  -11.03216      8.646313 
1 1 1 23 31 6  o 23.64511 4.163065  7.646441       2.045161  3.577178       3.933383  9.154166       2.394250  18.21146 7.237135  29.07877 4.116835  -10.86731      8.326131 
1 1 1 23 31 7  o 18.14718 4.413171  4.236877       2.127805  1.338941       3.692178  5.677965       2.603655  15.04666 6.552598  21.24771 5.913354  -6.201056      8.826342 
1 1 1 23 31 8  f 11.71232 3.758365  -0.4775725     1.973188  -2.275362      2.965745  0.9502911      2.643065  10.56760 5.046711  12.85704 5.570632  -2.289441      7.516730 
1 1 1 23 31 9  o 23.56673 3.919287  7.496376       2.011956  3.939450       2.722924  11.77351       2.985896  16.42509 6.148751  30.70837 4.861698  -14.28328      7.838574 
1 1 1 23 31 10 o 18.47262 4.313009  4.728556       2.036991  2.124743       2.751340  7.887148       3.030302  13.83777 5.827609  23.10748 6.359808  -9.269711      8.626018 
1 1 1 23 32 0  f 19.91749 4.526906  5.813713       1.404232  6.087966       1.517383  4.177844       3.705899  24.24809 3.119400  15.58688 8.499463  0.000000       0.000000 
1 1 1 23 32 1  o 10.58676 3.505100  0.1293385      0.7011097 -0.7304891     3.824816  0.1592340      0.7131941 13.96668 6.337235  7.206847 2.997058  6.759831       7.010200 
1 1 1 23 32 2  o 13.48874 3.732622  1.623440       1.168079  -0.3058069     3.518707  1.862371       1.238299  13.81107 6.180345  13.16640 4.187265  0.6446753      7.465243 
1 1 1 23 32 3  o 35.36723 3.653109  14.15583       1.630243  13.73438       4.472447  14.22041       1.750690  33.45754 6.918574  37.27693 2.348223  -3.819389      7.306218 
1 1 1 23 32 4  o 20.75165 3.717140  6.227067       1.644549  -0.5859324E-01 4.036539  7.478056       1.800780  14.81459 6.624714  26.68870 3.373675  -11.87411      7.434280 
1 1 1 23 32 5  o 28.38541 4.025349  10.41156       1.838554  7.842628       3.903547  11.14391       2.084208  24.23447 7.386151  32.53636 3.202890  -8.301888      8.050698 
1 1 1 23 32 6  o 13.51023 4.072852  1.118794       1.899656  -0.2766415     3.455253  1.723314       2.274208  13.24714 6.014313  13.77331 5.493680  -0.5261726     8.145703 
1 1 1 23 32 7  o 22.05551 3.752646  6.912430       1.917364  2.136543       3.191689  9.609193       2.398363  14.92528 6.280704  29.18574 4.108792  -14.26046      7.505292 
1 1 1 23 32 8  o 11.02059 3.593315  -0.6462729     1.867746  -1.710489      2.801914  0.2047769      2.505633  10.46074 4.962824  11.58045 5.197886  -1.119711      7.186630 
1 1 1 23 32 9  o 16.85428 3.986949  3.482369       1.853888  0.5203550      2.609909  6.498953       2.633841  12.01754 5.351658  21.69103 5.911244  -9.673494      7.973898 
1 1 1 23 33 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 23 33 1  o 14.38946 6.122055  0.9837152      3.088452  0.9837152      3.088452  ?              ?         14.38946 6.122055  ?        ?         ?              ?        
1 1 1 23 33 2  o 16.00206 6.387064  2.309829       3.075963  2.309829       3.075963  ?              ?         16.00206 6.387064  ?        ?         ?              ?        
1 1 1 23 33 3  o 11.39264 3.693344  -0.8949540     1.327863  1.234650       3.435598  -1.268950      1.439747  15.00466 6.422568  7.780619 3.648805  7.224046       7.386688 
1 1 1 23 33 4  o 26.64274 3.932187  8.876552       1.562022  7.706987       3.812246  9.112520       1.712362  23.79266 7.308959  29.49282 2.903015  -5.700161      7.864374 
1 1 1 23 33 5  o 28.72547 3.778969  12.98147       1.752145  4.687128       3.635376  15.49121       1.999737  18.90146 7.098943  38.54948 2.593728  -19.64802      7.557937 
1 1 1 23 33 6  o 12.73969 3.854784  1.055931       1.724980  0.6036418      2.822462  1.325593       2.179365  12.75391 5.634381  12.72548 5.262241  0.2842712E-01  7.709568 
1 1 1 23 33 7  o 12.71111 3.764618  1.004949       1.721331  -0.7944115     2.495745  2.637482       2.377235  10.66280 4.935495  14.75943 5.685972  -4.096638      7.529236 
1 1 1 23 33 8  f 17.56416 3.891217  3.998596       1.726166  1.506096       2.444470  6.477669       2.437877  13.00190 5.485135  22.12642 5.520830  -9.124524      7.782433 
1 1 1 23 33 9  o 26.84314 3.524741  9.389708       1.840774  4.533867       2.506412  15.07586       2.712250  17.53475 5.968544  36.15154 3.751223  -18.61679      7.049482 
1 1 1 23 34 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 23 34 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 23 34 2  o 25.84858 4.729937  7.706071       2.354235  7.706071       2.354235  ?              ?         25.84858 4.729937  ?        ?         ?              ?        
1 1 1 23 34 3  o 15.38789 6.395176  2.123019       3.244089  2.123019       3.244089  ?              ?         15.38789 6.395176  ?        ?         ?              ?        
1 1 1 23 34 4  o 25.41721 3.704900  8.411374       1.503143  6.565203       3.295449  8.896379       1.689086  21.83052 6.813692  29.00389 2.911827  -7.173374      7.409800 
1 1 1 23 34 5  o 28.33588 3.187679  10.55787       1.537604  5.828055       2.491240  13.46839       1.954242  21.04354 5.755313  35.62823 2.742548  -14.58469      6.375359 
1 1 1 23 34 6  o 12.23294 3.548082  1.155992       1.499798  -0.6988531     2.403020  2.339580       1.919570  10.50586 4.855236  13.96001 5.175155  -3.454147      7.096164 
1 1 1 23 34 7  o 10.47648 4.760551  0.000000       0.000000  ?              ?         -0.2475473     2.175234  ?        ?         10.47648 4.760551  ?              ?        
1 1 1 23 34 8  o 18.87785 4.131852  5.126724       1.755566  6.312572       2.531855  4.028620       2.436385  21.07882 5.818464  16.67689 5.868073  4.401926       8.263704 
1 1 1 23 35 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 23 35 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 23 35 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 23 35 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 23 35 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 23 35 5  o 14.71002 5.724263  2.871822       2.422021  2.871822       2.422021  ?              ?         14.71002 5.724263  ?        ?         ?              ?        
1 1 1 23 35 6  o 8.846080 4.301435  -2.938723      2.417624  -2.938723      2.417624  ?              ?         8.846080 4.301435  ?        ?         ?              ?        
1 1 1 23 35 7  o 10.41866 4.654393  0.000000       0.000000  ?              ?         0.1785175      1.988171  ?        ?         10.41866 4.654393  ?              ?        
1 1 1 23 36 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 23 36 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 23 36 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 23 36 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 23 36 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 23 36 5  o 16.90350 5.243128  3.777306       1.955400  3.777306       1.955400  ?              ?         16.90350 5.243128  ?        ?         ?              ?        
1 1 1 23 36 6  o 11.60749 5.207241  0.4966498      2.511704  0.4966498      2.511704  ?              ?         11.60749 5.207241  ?        ?         ?              ?        
1 1 1 23 37 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 23 37 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 23 37 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 23 37 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 23 37 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 23 38 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 23 38 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 23 38 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 24 0  0  o 25.36160 2.618358  6.640254       1.302724  6.640254       1.302724  6.640254       1.302724  25.36160 2.618358  25.36160 2.618358  0.000000       0.000000 
1 1 1 24 0  1  o 9.088289 3.212646  1.215059       0.7973420 0.2575626      1.384946  1.689770       0.9751672 7.219646 4.571925  10.95693 4.514629  0.000000       0.000000 
1 1 1 24 0  2  o 36.17104 2.882459  12.91663       1.119007  14.15715       3.866421  12.80322       1.169038  36.68517 5.524697  35.65693 1.646815  0.000000       0.000000 
1 1 1 24 0  3  o 40.89451 2.607943  17.40769       1.325794  16.89586       3.856639  17.47629       1.411840  40.10305 4.931229  41.68596 1.699543  0.000000       0.000000 
1 1 1 24 0  4  o 47.99627 2.694153  23.01023       2.459395  25.51312       4.157576  21.66296       3.050331  49.87197 4.226643  46.12056 3.342057  0.000000       0.000000 
1 1 1 24 0  5  o 7.446803 3.753085  -0.3806130     1.003149  -3.569230      4.282644  -0.1955091     1.031855  9.370651 6.547804  5.522954 3.669993  0.000000       0.000000 
1 1 1 24 0  6  o 74.19914 2.997733  55.72682       4.411561  58.91961       6.456641  52.93114       6.041780  76.19939 4.264680  72.19890 4.214038  0.000000       0.000000 
1 1 1 24 0  7  o 19.20463 2.649546  4.080957       0.8808019 2.953582       1.183685  5.479700       1.318472  15.59343 4.388894  22.81582 2.969512  0.000000       0.000000 
1 1 1 24 0  8  f 44.92424 1.462807  20.10993       1.292270  18.95843       1.680860  21.77437       2.020839  43.38022 1.945771  46.46826 2.184763  0.000000       0.000000 
1 1 1 24 0  9  o 10.27469 5.026377  -0.2583874     1.429055  0.6052059      5.760732  -0.3150160     1.475165  14.01717 9.061341  6.532213 4.353153  0.000000       0.000000 
1 1 1 24 0  10 o 58.87284 1.516644  35.17505       1.762890  37.46838       2.384386  32.40991       2.618191  61.04786 1.957304  56.69781 2.317282  0.000000       0.000000 
1 1 1 24 0  11 f 32.14447 6.130393  16.31871       1.560122  16.66077       1.598531  9.456183       7.159952  40.60107 1.978600  23.68786 12.10008  0.000000       0.000000 
1 1 1 24 0  12 o 50.50452 1.711245  25.75792       1.583561  25.63690       1.899452  26.03373       2.867591  50.43484 1.888847  50.57420 2.854067  0.000000       0.000000 
1 1 1 24 0  13 o 77.58505 1.731982  61.62400       2.626807  65.05903       3.448436  56.87563       4.054436  80.30219 2.150576  74.86792 2.715525  0.000000       0.000000 
1 1 1 24 0  14 o 11.69889 4.582024  1.795094       1.179749  1.663158       1.268898  2.636300       3.204024  10.34285 5.129804  13.05493 7.593740  0.000000       0.000000 
1 1 1 24 0  15 o 13.89190 4.070966  3.367819       1.371462  3.995364       1.450351  -1.934511      4.215838  18.14095 4.631413  9.642839 6.696347  0.000000       0.000000 
1 1 1 24 0  16 o 15.86436 4.032747  4.496484       1.461115  5.298647       1.618198  0.9561132      3.399578  21.28043 4.285124  10.44829 6.833001  0.000000       0.000000 
1 1 1 24 0  17 o 10.04895 4.241207  1.637194       1.545447  2.221143       1.837701  0.2265967      2.856201  11.15880 6.013776  8.939100 5.982128  0.000000       0.000000 
1 1 1 24 1  0  o 61.06971 1.302045  37.35942       1.588700  37.35942       1.588700  37.35942       1.588700  61.06971 1.302045  61.06971 1.302045  0.000000       0.000000 
1 1 1 24 1  1  o 96.16650 1.045378  92.54981       2.010400  93.87418       2.868201  91.27076       2.818715  96.84251 1.480858  95.49050 1.475914  1.352013       2.090757 
1 1 1 24 1  2  o 101.5018 1.218083  103.1402       2.448612  102.9716       3.242956  103.3637       3.734574  101.4150 1.598855  101.5886 1.838087  -0.1736298     2.436165 
1 1 1 24 1  3  o 74.93463 1.088974  56.18195       1.628290  56.75755       2.390552  55.68378       2.223962  75.28962 1.587571  74.57964 1.490998  0.7099762      2.177948 
1 1 1 24 1  4  o 11.24787 2.471786  1.108571       0.6683106 0.3346008      0.9080284 2.023382       0.9871950 8.582813 3.452215  13.91292 3.538519  -5.330104      4.943573 
1 1 1 24 1  5  o 124.4502 1.407394  155.3048       3.480806  156.2865       4.675109  154.0838       5.214080  124.9060 1.871451  123.9944 2.102546  0.9115906      2.814787 
1 1 1 24 1  6  o 135.6828 1.353508  184.4946       3.672824  183.6607       5.168112  185.3455       5.220600  135.3739 1.908829  135.9917 1.919455  -0.6178284     2.707016 
1 1 1 24 1  7  o 46.63786 0.9593646 21.78826       0.8943418 22.43584       1.257742  21.12596       1.271959  47.34032 1.328405  45.93540 1.384508  1.404919       1.918729 
1 1 1 24 1  8  o 46.65596 1.212523  22.07841       1.059440  21.05803       1.836498  22.58735       1.297017  45.81932 2.004065  47.49259 1.365494  -1.673271      2.425046 
1 1 1 24 1  9  o 58.01584 0.9859948 33.66847       1.143076  32.25726       1.577901  35.22695       1.658195  56.73903 1.390490  59.29265 1.398314  -2.553623      1.971990 
1 1 1 24 1  10 o 27.24771 3.780877  6.114481       1.032194  5.872484       1.062779  10.13837       4.333723  24.16311 2.199176  30.33231 7.234898  -6.169195      7.561754 
1 1 1 24 1  11 o 39.69276 1.190741  15.77944       0.9434408 14.59301       1.292375  17.13304       1.380427  38.09980 1.696039  41.28572 1.671797  -3.185925      2.381481 
1 1 1 24 1  12 o 41.15026 1.167808  16.97347       0.9594684 16.04057       1.311472  18.04780       1.407386  39.93904 1.641842  42.36149 1.661162  -2.422451      2.335617 
1 1 1 24 1  13 o 44.86026 1.170406  20.25331       1.047483  20.74907       1.544214  19.83078       1.425614  45.35752 1.702269  44.36300 1.606760  0.9945221      2.340811 
1 1 1 24 1  14 o 7.737360 2.448843  -0.5720959     0.8150448 -1.448363      1.212178  0.1509431      1.101106  6.793437 3.240043  8.681282 3.672800  -1.887845      4.897687 
1 1 1 24 1  15 o 10.92032 2.620802  0.1604721      0.9152669 2.688079       1.345795  -2.014686      1.248446  15.46968 4.229751  6.370967 3.095742  9.098715       5.241604 
1 1 1 24 1  16 o 11.78694 3.078729  0.9969158      1.068105  2.695916       1.599556  -0.3702701     1.434883  14.92327 4.760341  8.650602 3.905566  6.272673       6.157458 
1 1 1 24 1  17 o 9.584112 2.916672  0.3318350      1.024214  0.7388559      1.434767  -0.9109882E-01 1.462545  10.21573 4.249787  8.952489 3.995899  1.263246       5.833344 
1 1 1 24 2  0  o 57.29919 1.222674  32.88739       1.399744  32.88739       1.399744  32.88739       1.399744  57.29919 1.222674  57.29919 1.222674  0.000000       0.000000 
1 1 1 24 2  1  o 23.85529 1.264954  5.705365       0.6001693 6.500627       0.8597724 4.949554       0.8381747 25.48037 1.687127  22.23021 1.885216  3.250158       2.529908 
1 1 1 24 2  2  o 73.78333 1.106239  54.74063       1.510774  55.13744       1.823011  53.87056       2.699463  74.22833 1.227975  73.33832 1.840418  0.8900146      2.212478 
1 1 1 24 2  3  o 8.807362 2.466138  0.3500849      0.6583037 -0.4389558E-02 0.9099163 0.7393971      0.9535819 7.809732 3.322839  9.804992 3.645008  -1.995259      4.932276 
1 1 1 24 2  4  f 58.23842 1.037553  33.96189       1.208037  34.29016       1.689840  33.61878       1.727631  58.52732 1.443634  57.94953 1.490634  0.5777893      2.075107 
1 1 1 24 2  5  o 55.49365 1.034809  31.08620       1.102020  31.77558       1.384776  29.89553       1.819880  56.34850 1.228760  54.63881 1.665374  1.709694       2.069618 
1 1 1 24 2  6  o 38.98149 1.145704  14.86773       0.8536175 14.08929       1.049009  16.39352       1.468631  37.51383 1.398164  40.44915 1.815404  -2.935326      2.291409 
1 1 1 24 2  7  o 95.75830 1.502774  91.40369       2.821916  89.23567       3.628621  94.72141       4.488801  94.35482 1.922859  97.16177 2.309963  -2.806953      3.005548 
1 1 1 24 2  8  o 35.58201 1.072169  12.65412       0.7620192 13.26569       1.112617  12.11381       1.045800  36.38937 1.528766  34.77464 1.503682  1.614731       2.144337 
1 1 1 24 2  9  o 41.49720 1.170988  17.15832       0.9559811 16.67421       1.236742  17.87697       1.506844  40.78442 1.516194  42.20997 1.784938  -1.425552      2.341975 
1 1 1 24 2  10 o 14.26719 2.271235  2.212475       0.6730680 1.032346       0.9951270 3.207570       0.9137898 10.69552 3.751549  17.83886 2.561234  -7.143346      4.542471 
1 1 1 24 2  11 o 35.02106 1.702740  12.69709       1.047310  13.05174       1.228056  11.75121       2.005552  36.03157 1.704139  34.01056 2.948425  2.021011       3.405481 
1 1 1 24 2  12 o 43.65550 1.233438  19.17179       1.047636  19.21532       1.690415  19.14465       1.334911  43.66359 1.935726  43.64742 1.529198  0.1617813E-01  2.466877 
1 1 1 24 2  13 o 65.21930 1.195183  42.87519       1.558266  43.74096       2.245275  42.07066       2.164391  65.84927 1.704859  64.58934 1.675502  1.259926       2.390367 
1 1 1 24 2  14 o 8.705038 2.672266  -0.1071378     0.8663797 0.2044413      1.281338  -0.3695611     1.175929  9.372944 3.963542  8.037133 3.585299  1.335811       5.344533 
1 1 1 24 2  15 o 32.03378 1.764382  10.58267       1.126602  10.46537       1.656537  10.68362       1.536713  31.82690 2.602417  32.24065 2.383191  -0.4137535     3.528763 
1 1 1 24 2  16 o 10.80374 2.914648  0.5695043      1.001966  2.249522       1.465632  -0.9046387     1.372897  13.81920 4.564089  7.788293 3.626262  6.030902       5.829296 
1 1 1 24 2  17 o 8.082664 2.670036  -1.273723      1.092470  -2.352689      1.484277  0.1779342E-02  1.613808  6.716473 3.287724  9.448855 4.207997  -2.732383      5.340073 
1 1 1 24 3  0  o 12.03924 4.020513  1.866769       0.8603640 1.866769       0.8603640 1.866769       0.8603640 12.03924 4.020513  12.03924 4.020513  0.000000       0.000000 
1 1 1 24 3  1  o 84.14183 1.172891  70.78300       1.970674  69.16137       2.699843  72.63223       2.883080  83.11400 1.624181  85.16966 1.692551  -2.055664      2.345782 
1 1 1 24 3  2  o 112.6401 1.365445  129.8200       2.878852  135.2869       3.541646  119.1729       4.942545  116.2482 1.523312  109.0320 2.266557  7.216171       2.730890 
1 1 1 24 3  3  o 63.17896 1.109306  40.07994       1.397063  41.77728       1.925900  38.19476       2.029673  64.59864 1.490666  61.75927 1.643213  2.839375       2.218611 
1 1 1 24 3  4  o 44.08495 1.128490  19.44340       0.9942915 18.44540       1.386364  20.50044       1.426788  42.92036 1.615042  45.24953 1.576578  -2.329170      2.256980 
1 1 1 24 3  5  o 32.53148 1.340268  10.73740       0.8592567 11.63583       1.153361  9.616759       1.288122  34.08634 1.691823  30.97661 2.079185  3.109732       2.680536 
1 1 1 24 3  6  o 12.16974 2.623118  1.338570       0.6693186 0.9923933      0.8128083 2.067787       1.179690  10.21250 3.398877  14.12697 3.996326  -3.914474      5.246235 
1 1 1 24 3  7  o 12.58692 2.374720  1.658286       0.6136121 1.392587       0.8897623 1.899257       0.8473477 11.70451 3.518217  13.46933 3.190506  -1.764824      4.749440 
1 1 1 24 3  8  o 51.81483 1.081989  26.80298       1.102493  26.39280       1.428864  27.40646       1.733145  51.33487 1.391708  52.29479 1.657091  -0.9599228     2.163979 
1 1 1 24 3  9  o 67.26323 1.199308  45.41557       1.528827  45.29951       2.618373  45.47560       1.883170  67.16371 1.949247  67.36274 1.397783  -0.1990280     2.398616 
1 1 1 24 3  10 o 32.10799 1.766259  11.54763       0.9508839 8.178300       1.800415  12.85104       1.119803  28.42180 3.167314  35.79418 1.564225  -7.372381      3.532517 
1 1 1 24 3  11 o 38.35935 1.180205  14.79450       0.9010789 14.72663       1.339999  14.85052       1.217436  38.26937 1.750746  38.44933 1.583170  -0.1799583     2.360410 
1 1 1 24 3  12 o 47.52438 1.161591  22.66961       1.096645  23.11293       1.656556  22.32376       1.463166  47.92249 1.728370  47.12628 1.552388  0.7962151      2.323181 
1 1 1 24 3  13 o 10.82042 3.155668  0.6590743      1.017064  -3.299512      2.863270  1.230669       1.088018  10.33445 4.940939  11.30638 3.926841  -0.9719334     6.311337 
1 1 1 24 3  14 o 25.24460 1.889054  6.648583       0.9376771 5.937939       1.411899  7.209358       1.254213  23.94259 2.948509  26.54661 2.362285  -2.604023      3.778108 
1 1 1 24 3  15 o 7.745931 2.523068  -0.9173242     0.9098626 -0.3558560     1.337836  -1.400519      1.241084  8.574340 3.824574  6.917521 3.291827  1.656819       5.046136 
1 1 1 24 3  16 o 19.87783 2.424251  4.664097       0.8720106 3.434261       1.422695  5.404149       1.103618  17.04724 4.195617  22.70842 2.429975  -5.661182      4.848503 
1 1 1 24 3  17 o 13.65342 3.417760  2.297046       1.171255  2.721241       1.710135  1.922268       1.607440  14.54507 4.930120  12.76177 4.734793  1.783300       6.835520 
1 1 1 24 4  0  o 65.08681 2.395637  42.58982       3.109272  42.58982       3.109272  42.58982       3.109272  65.08681 2.395637  65.08681 2.395637  0.000000       0.000000 
1 1 1 24 4  1  o 117.8871 1.241433  139.1699       2.822639  139.1617       3.549879  139.1839       4.654512  117.9048 1.505401  117.8695 1.974435  0.3525543E-01  2.482866 
1 1 1 24 4  2  o 84.33034 1.086589  70.58176       1.786885  68.52766       2.270788  73.92199       2.895714  82.74299 1.372194  85.91769 1.685167  -3.174698      2.173178 
1 1 1 24 4  3  o 18.56801 2.937077  3.810550       0.8898523 2.965526       2.015887  4.015052       0.9916990 17.12987 5.325674  20.00615 2.478486  -2.876276      5.874155 
1 1 1 24 4  4  o 32.18983 2.281869  11.02809       1.121858  9.471572       2.556910  11.39917       1.248442  30.64534 4.171776  33.73433 1.850403  -3.088993      4.563738 
1 1 1 24 4  5  o 95.92428 1.240890  92.35407       2.361510  93.72477       3.159219  90.61834       3.555079  96.74308 1.632788  95.10548 1.869019  1.637604       2.481779 
1 1 1 24 4  6  o 59.60593 1.188956  35.68907       1.413022  38.37379       1.980558  32.90586       2.016559  61.90018 1.599800  57.31168 1.759292  4.588497       2.377912 
1 1 1 24 4  7  f 26.37629 1.497887  7.227858       0.7496786 7.918587       0.9509878 6.093956       1.218453  28.11445 1.691280  24.63813 2.472697  3.476322       2.995773 
1 1 1 24 4  8  o 120.4594 1.287692  145.4791       3.102179  147.1398       4.406030  143.8466       4.368499  121.1415 1.818546  119.7773 1.823592  1.364235       2.575383 
1 1 1 24 4  9  o 42.05080 1.027114  17.65832       0.8608989 18.51543       1.281864  16.95408       1.161941  42.97398 1.491442  41.12761 1.412605  1.846371       2.054228 
1 1 1 24 4  10 o 11.29195 2.597621  1.256974       0.6899480 0.7903522      1.058011  1.602233       0.9100806 10.18848 3.829072  12.39541 3.511231  -2.206926      5.195242 
1 1 1 24 4  11 o 10.96015 2.654446  1.128958       0.7163756 0.7233588      1.077165  1.450630       0.9592693 10.02865 3.836957  11.89165 3.669073  -1.863002      5.308892 
1 1 1 24 4  12 o 29.52396 1.340524  8.486420       0.7683249 10.02015       1.285357  7.633739       0.9583922 31.51046 2.039572  27.53746 1.740161  3.973001       2.681048 
1 1 1 24 4  13 f 28.53718 1.617968  8.462002       0.9001066 7.248474       1.372129  9.378689       1.192562  26.63833 2.575479  30.43603 1.959129  -3.797697      3.235935 
1 1 1 24 4  14 o 46.99326 1.315546  22.17545       1.221774  23.83740       1.905039  21.01424       1.592388  48.43451 1.966614  45.55201 1.747879  2.882492       2.631093 
1 1 1 24 4  15 o 10.53583 2.820028  0.5295347      0.9571469 -1.152260      1.426999  1.904959       1.290492  7.849862 3.671188  13.22179 4.281661  -5.371929      5.640057 
1 1 1 24 4  16 o 10.42855 2.920105  0.8592596      0.9155235 0.4719660      1.281838  1.262555       1.308051  9.566640 4.000670  11.29046 4.254725  -1.723821      5.840209 
1 1 1 24 4  17 o 12.17337 3.574699  1.447261       1.282159  0.6050597      2.972774  1.639731       1.421134  12.33992 5.593666  12.00682 4.452505  0.3330994      7.149398 
1 1 1 24 5  0  o 165.3709 2.201711  273.9348       7.279087  273.9348       7.279087  273.9348       7.279087  165.3709 2.201711  165.3709 2.201711  0.000000       0.000000 
1 1 1 24 5  1  o 98.70065 1.372721  99.80276       2.389800  102.4222       2.805825  92.88181       4.560832  101.1568 1.386870  96.24454 2.369397  4.912224       2.745442 
1 1 1 24 5  2  o 50.91570 1.700714  29.23500       1.204891  30.74656       1.319380  21.64192       2.957108  55.42970 1.190138  46.40170 3.186421  9.027996       3.401428 
1 1 1 24 5  3  o 48.53429 1.509378  24.10450       1.420818  21.32928       2.228336  26.00572       1.844366  46.11522 2.416052  50.95337 1.809857  -4.838146      3.018757 
1 1 1 24 5  4  o 26.95464 1.471042  7.363456       0.7784405 7.778293       1.025566  6.799594       1.195669  27.86663 1.840133  26.04265 2.295598  1.823984       2.942084 
1 1 1 24 5  5  o 64.60266 1.651550  42.73218       1.515021  43.10884       1.645214  40.63090       3.885866  65.62854 1.253429  63.57679 3.056041  2.051754       3.303100 
1 1 1 24 5  6  o 32.06763 2.724512  7.710225       0.8836725 7.362827       0.9080496 13.92118       3.839505  27.11243 1.674600  37.02282 5.185322  -9.910385      5.449023 
1 1 1 24 5  7  o 18.64471 2.127521  3.719104       0.7136274 3.101218       1.216604  4.043215       0.8811344 17.21241 3.645553  20.07701 2.194386  -2.864603      4.255043 
1 1 1 24 5  8  o 38.90060 1.063689  15.14435       0.8254533 13.69926       1.147448  16.69433       1.188362  36.97700 1.551570  40.82420 1.455463  -3.847202      2.127378 
1 1 1 24 5  9  o 37.70403 1.199975  13.97867       0.8957325 12.01675       1.174417  16.70716       1.384980  34.60485 1.696896  40.80322 1.697146  -6.198376      2.399950 
1 1 1 24 5  10 o 8.652186 2.516224  0.8723008E-01  0.6929082 0.7215735      1.146223  -0.2780812     0.8698382 10.25241 3.948535  7.051962 3.120031  3.200449       5.032447 
1 1 1 24 5  11 o 21.39589 1.850847  4.731172       0.7727386 4.078271       1.178204  5.224022       1.023656  20.03922 2.939745  22.75256 2.249540  -2.713345      3.701693 
1 1 1 24 5  12 o 21.65375 3.254293  5.846285       1.013819  3.625976       2.636275  6.231637       1.098279  18.48105 6.121204  24.82646 2.211912  -6.345409      6.508586 
1 1 1 24 5  13 o 13.69584 2.877472  2.083170       0.9611277 3.076813       1.195252  0.2650589      1.616794  16.86481 3.646901  10.52687 4.451909  6.337944       5.754944 
1 1 1 24 5  14 o 14.29661 2.934645  2.157088       0.8743830 2.770436       1.409309  1.773223       1.114916  15.76098 4.336837  12.83224 3.954797  2.928742       5.869291 
1 1 1 24 5  15 o 19.64873 2.676435  4.280684       1.013621  3.854231       1.550181  4.599191       1.339697  18.42245 4.284447  20.87501 3.208854  -2.452555      5.352871 
1 1 1 24 5  16 o 18.65487 4.013230  0.000000       0.000000  ?              ?         4.043568       1.454399  ?        ?         18.65487 4.013230  ?              ?        
1 1 1 24 5  17 o 20.58482 3.961799  5.877532       1.568832  5.846790       1.814229  5.968668       3.123774  21.89382 4.296384  19.27581 6.657664  2.618011       7.923598 
1 1 1 24 6  0  o 111.6277 1.637105  124.7704       3.653164  124.7704       3.653164  124.7704       3.653164  111.6277 1.637105  111.6277 1.637105  0.000000       0.000000 
1 1 1 24 6  1  o 119.7822 1.267606  143.4093       2.921349  142.6165       3.656955  144.8073       4.856501  119.3517 1.532007  120.2126 2.019964  -0.8608551     2.535212 
1 1 1 24 6  2  o 99.51820 1.149552  98.57155       2.180551  97.21961       2.692858  101.1463       3.716194  98.55289 1.366199  100.4835 1.849156  -1.930618      2.299104 
1 1 1 24 6  3  o 101.0507 1.297747  104.1291       2.412395  107.1653       2.913910  97.51427       4.301004  103.4694 1.408103  98.63203 2.180328  4.837318       2.595493 
1 1 1 24 6  4  o 33.45705 1.270136  11.97524       0.7675712 13.29767       0.9383940 9.301646       1.334277  36.45121 1.287192  30.46290 2.190003  5.988310       2.540271 
1 1 1 24 6  5  o 95.82176 1.179949  91.35017       2.195538  89.45652       2.775549  94.51604       3.588772  94.52158 1.468209  97.12195 1.847560  -2.600372      2.359897 
1 1 1 24 6  6  o 128.2757 1.381535  164.9818       3.410519  165.1597       4.277840  164.6715       5.649869  128.4099 1.665698  128.1416 2.204542  0.2682800      2.763069 
1 1 1 24 6  7  o 32.20536 1.342928  10.32129       0.8131832 10.18021       0.9899648 10.61396       1.425850  31.88177 1.552556  32.52894 2.191664  -0.6471691     2.685856 
1 1 1 24 6  8  o 73.50102 1.014025  54.11155       1.490609  53.65322       2.104782  54.57272       2.111313  73.18845 1.437919  73.81358 1.430165  -0.6251297     2.028050 
1 1 1 24 6  9  o 50.20784 1.130896  25.35997       1.094710  25.01455       1.800134  25.56268       1.379006  49.91430 1.803225  50.50138 1.365315  -0.5870781     2.261792 
1 1 1 24 6  10 o 38.57828 1.153398  14.85862       0.8782092 15.44191       1.368178  14.44990       1.145286  39.20766 1.744785  37.94890 1.508984  1.258755       2.306796 
1 1 1 24 6  11 o 36.10228 1.231434  13.08363       0.8748425 13.23470       1.368629  12.97926       1.137590  36.26068 1.887209  35.94387 1.582453  0.3168144      2.462867 
1 1 1 24 6  12 o 9.967115 2.640605  0.7131246      0.7500936 0.2369828E-01  1.135154  1.247469       0.9993592 8.664236 3.699646  11.27000 3.768792  -2.605760      5.281209 
1 1 1 24 6  13 o 18.21466 2.367659  3.763240       0.7997242 2.512440       1.255493  4.617257       1.037417  15.15778 4.059176  21.27154 2.438510  -6.113765      4.735319 
1 1 1 24 6  14 o 25.96701 1.888886  6.925995       0.9592072 7.053807       1.529840  6.843200       1.231299  26.08519 2.932392  25.84883 2.381731  0.2363625      3.777772 
1 1 1 24 6  15 o 21.58248 2.319530  4.942107       0.9964715 4.913016       1.478427  4.966323       1.348909  21.46111 3.444433  21.70385 3.107534  -0.2427387     4.639060 
1 1 1 24 6  16 o 17.51349 3.527645  4.194037       1.273522  2.361055       2.838897  4.655838       1.424945  14.75339 6.039511  20.27359 3.647112  -5.520197      7.055290 
1 1 1 24 6  17 o 11.88165 3.018712  1.654545       0.9208090 1.111478       1.587992  1.929639       1.130218  11.09015 4.524635  12.67316 3.997270  -1.583010      6.037424 
1 1 1 24 7  0  o 7.987595 4.135092  0.9414374      0.8426063 0.9414374      0.8426063 0.9414374      0.8426063 7.987595 4.135092  7.987595 4.135092  0.000000       0.000000 
1 1 1 24 7  1  o 102.5943 1.295514  105.4348       2.658220  105.9010       3.770089  104.9740       3.748584  102.8197 1.833349  102.3690 1.830918  0.4507599      2.591029 
1 1 1 24 7  2  o 100.6685 1.162115  101.8823       2.248401  102.9567       2.821930  100.0145       3.720697  101.4177 1.391241  99.91929 1.861851  1.498421       2.324229 
1 1 1 24 7  3  o 81.07565 1.098711  65.91173       1.747811  66.34003       2.266162  65.28287       2.745909  81.41073 1.391808  80.74057 1.700452  0.6701584      2.197423 
1 1 1 24 7  4  o 15.32333 2.321370  2.515445       0.6464959 2.683009       0.7704785 2.116796       1.188407  16.35688 2.355212  14.28978 4.001002  2.067100       4.642740 
1 1 1 24 7  5  o 70.83308 1.088306  50.12091       1.448510  49.88525       1.766068  50.60528       2.531955  70.59637 1.250820  71.06979 1.781316  -0.4734192     2.176611 
1 1 1 24 7  6  o 33.88620 1.264839  11.66869       0.7922104 11.94709       0.9591209 11.07097       1.405361  34.54437 1.388245  33.22803 2.114722  1.316345       2.529679 
1 1 1 24 7  7  o 78.66183 1.153086  62.06026       1.750971  62.26931       2.206802  61.70499       2.876836  78.85928 1.399202  78.46437 1.833212  0.3949127      2.306173 
1 1 1 24 7  8  o 79.29866 1.214622  63.20195       1.872732  63.77007       2.389607  62.29757       3.014984  79.78429 1.497543  78.81302 1.912745  0.9712753      2.429244 
1 1 1 24 7  9  o 51.92850 0.9920868 27.00547       1.028349  27.42303       1.506930  26.64155       1.406834  52.30042 1.440648  51.55658 1.364360  0.7438393      1.984174 
1 1 1 24 7  10 o 10.81619 2.586771  1.060639       0.6447911 1.386873       1.081654  0.8808061      0.8030794 11.87282 3.920900  9.759562 3.375214  2.113260       5.173541 
1 1 1 24 7  11 o 21.08510 1.864363  4.620397       0.7437406 4.120844       1.236922  4.903280       0.9307975 20.12000 3.073861  22.05020 2.110633  -1.930195      3.728725 
1 1 1 24 7  12 o 11.10221 2.713585  1.092740       0.7311678 1.582846       1.143878  0.7541560      0.9507539 12.47813 4.030144  9.726289 3.634847  2.751845       5.427170 
1 1 1 24 7  13 o 9.197812 2.717801  0.2635837      0.8198995 0.2672748      1.307415  0.2611912      1.052602  9.618047 4.032280  8.777577 3.645064  0.8404694      5.435602 
1 1 1 24 7  14 o 13.40387 3.627361  1.536016       1.184794  1.491006       1.337915  1.699586       2.550475  12.28357 4.345805  14.52417 5.809042  -2.240603      7.254722 
1 1 1 24 7  15 o 10.14272 2.879036  0.4781570      0.9392276 1.384533       1.360031  -0.3482291     1.298632  11.88619 4.363782  8.399245 3.756702  3.486945       5.758073 
1 1 1 24 7  16 o 18.02919 2.876149  3.804091       1.011473  3.350017       1.363922  4.358974       1.507743  16.79696 4.092050  19.26142 4.042778  -2.464462      5.752298 
1 1 1 24 7  17 o 12.74700 3.815327  1.344705       1.445540  0.9041793      1.646003  2.830028       3.022424  10.80979 4.527801  14.68421 6.142141  -3.874421      7.630654 
1 1 1 24 8  0  f 117.6581 2.443268  138.8239       5.743885  138.8239       5.743885  138.8239       5.743885  117.6581 2.443268  117.6581 2.443268  0.000000       0.000000 
1 1 1 24 8  1  o 73.88179 1.018524  54.32516       1.431416  53.63016       1.764024  55.66499       2.449281  73.20564 1.204842  74.55794 1.642535  -1.352295      2.037048 
1 1 1 24 8  2  o 78.61534 1.071806  61.91322       1.647248  62.05986       2.118226  61.68887       2.620121  78.74271 1.345030  78.48797 1.669123  0.2547379      2.143613 
1 1 1 24 8  3  o 82.70060 1.072077  69.18539       1.703517  71.16658       2.147822  65.82548       2.797037  84.32700 1.273508  81.07420 1.724986  3.252808       2.144155 
1 1 1 24 8  4  o 76.96074 1.108290  59.57459       1.634075  60.24918       2.043020  58.37669       2.722449  77.58344 1.316660  76.33804 1.783154  1.245399       2.216581 
1 1 1 24 8  5  o 102.0310 1.272734  104.8235       2.551932  107.2546       3.335091  101.3895       3.963728  103.4847 1.611393  100.5774 1.970487  2.907326       2.545468 
1 1 1 24 8  6  o 77.08398 1.142859  60.44619       1.672794  62.64325       2.084253  56.46919       2.804183  79.10431 1.317408  75.06365 1.867871  4.040657       2.285717 
1 1 1 24 8  7  o 61.74149 1.149123  38.11715       1.324610  37.98146       1.605921  38.40598       2.342856  61.59103 1.303697  61.89194 1.892699  -0.3009148     2.298247 
1 1 1 24 8  8  o 44.13579 1.004517  19.51444       0.8866780 19.54011       1.249746  19.48843       1.258201  44.16533 1.414849  44.10625 1.426330  0.5908585E-01  2.009033 
1 1 1 24 8  9  o 30.46820 1.695601  9.762897       0.9617482 10.67094       1.196768  8.107243       1.616000  32.60074 1.835493  28.33566 2.851530  4.265078       3.391203 
1 1 1 24 8  10 o 13.45905 2.905037  2.111190       0.8151177 -0.2559060     2.162178  2.503336       0.8800499 11.46568 5.003561  15.45242 2.953189  -3.986739      5.810073 
1 1 1 24 8  11 o 25.37381 1.615435  6.625752       0.7950648 5.938933       1.250999  7.091152       1.029791  24.21460 2.583150  26.53303 1.940583  -2.318428      3.230870 
1 1 1 24 8  12 o 35.79525 2.246463  12.39483       1.075002  14.11327       3.078444  12.15618       1.147223  36.83371 4.178841  34.75680 1.650357  2.076912       4.492927 
1 1 1 24 8  13 o 9.151623 2.624839  0.4271300      0.7363396 0.4249107      1.174300  0.4285680      0.9452583 9.514493 3.887849  8.788754 3.527570  0.7257395      5.249678 
1 1 1 24 8  14 o 10.62972 2.853914  0.6442346      0.8878107 1.738503       1.347119  -0.1959915     1.180435  12.93153 4.375676  8.327914 3.665071  4.603616       5.707827 
1 1 1 24 8  15 o 12.08650 3.532729  1.112805       1.236549  -1.847891      3.372578  1.572628       1.329108  11.89960 5.581182  12.27340 4.332562  -0.3738031     7.065457 
1 1 1 24 8  16 o 16.14314 3.482689  3.297027       1.210231  3.903696       1.905311  2.886710       1.566930  17.18913 5.144635  15.09716 4.695659  2.091975       6.965377 
1 1 1 24 9  0  o 25.04770 2.590237  6.483229       1.272717  6.483229       1.272717  6.483229       1.272717  25.04770 2.590237  25.04770 2.590237  0.000000       0.000000 
1 1 1 24 9  1  o 79.24867 1.178121  62.96650       1.678251  63.06535       1.979860  62.71417       3.163302  79.38318 1.247027  79.11416 1.999201  0.2690201      2.356243 
1 1 1 24 9  2  o 56.72149 1.083889  32.69709       1.205356  35.22279       1.594720  29.33129       1.840930  59.32271 1.344106  54.12027 1.700777  5.202438       2.167778 
1 1 1 24 9  3  o 104.9120 1.199518  110.0558       2.404714  109.6529       2.985713  110.7998       4.057068  104.6614 1.426367  105.1625 1.928952  -0.5010910     2.399037 
1 1 1 24 9  4  o 125.9712 1.452273  162.3245       3.235909  166.2269       3.803136  152.0902       6.158891  128.8458 1.475848  123.0965 2.501651  5.749252       2.904545 
1 1 1 24 9  5  o 26.61815 1.527097  7.100420       0.7116840 7.096056       0.8263867 7.112947       1.400218  26.61975 1.552206  26.61654 2.630353  0.3211975E-02  3.054193 
1 1 1 24 9  6  o 87.94920 1.173069  77.42824       1.957316  77.30373       2.411723  77.66849       3.350215  87.86995 1.372325  88.02847 1.902916  -0.1585159     2.346138 
1 1 1 24 9  7  o 78.48302 1.198649  62.98553       1.751477  65.33939       2.141597  58.23110       3.043665  80.77673 1.325628  76.18930 1.997436  4.587425       2.397298 
1 1 1 24 9  8  o 37.56170 1.499720  14.41515       1.030496  14.79137       1.238682  13.56946       1.857146  38.40792 1.612534  36.71547 2.529105  1.692455       2.999440 
1 1 1 24 9  9  o 35.96887 1.547608  12.20656       0.9307741 14.50731       2.037368  11.59971       1.046351  37.92696 2.685910  34.01077 1.538264  3.916191       3.095217 
1 1 1 24 9  10 o 26.11913 2.236298  7.365529       1.028720  7.926964       1.226583  6.034086       1.888898  28.02596 2.188298  24.21229 3.900701  3.813675       4.472596 
1 1 1 24 9  11 o 21.33180 1.784279  4.598479       0.7206928 4.631647       1.238428  4.581495       0.8862094 21.34813 2.900554  21.31546 2.078795  0.3266907E-01  3.568558 
1 1 1 24 9  12 o 18.78778 2.239725  3.915417       0.7592985 2.949886       1.257768  4.469064       0.9524315 16.56475 3.863720  21.01081 2.266527  -4.446060      4.479451 
1 1 1 24 9  13 o 43.73197 1.267326  19.09471       1.073259  20.34546       1.776943  18.37637       1.346639  44.78811 1.983722  42.67584 1.577754  2.112263       2.534652 
1 1 1 24 9  14 o 11.85144 2.883234  0.9863998      0.8752755 2.557002       1.447966  0.8203893E-01  1.098743  15.17405 4.471799  8.528832 3.640765  6.645217       5.766469 
1 1 1 24 9  15 o 11.45622 3.540526  0.5437948      1.310542  0.9283310      1.430086  -1.472072      3.274344  10.96000 4.361166  11.95245 5.578667  -0.9924545     7.081052 
1 1 1 24 9  16 o 20.00252 4.005707  6.159373       1.652730  6.500864       1.793770  4.240430       4.252148  23.71307 3.782238  16.29197 7.062395  7.421099       8.011414 
1 1 1 24 10 0  o 104.2503 1.897588  108.8843       3.953555  108.8843       3.953555  108.8843       3.953555  104.2503 1.897588  104.2503 1.897588  0.000000       0.000000 
1 1 1 24 10 1  o 19.59317 1.965579  4.217268       0.6914255 5.265801       0.9065387 2.758996       1.069091  22.92554 1.977137  16.26081 3.397783  6.664730       3.931158 
1 1 1 24 10 2  o 20.36429 1.771722  4.057633       0.6354302 3.949012       0.7356584 4.376783       1.261004  19.85517 1.852562  20.87341 3.020598  -1.018244      3.543445 
1 1 1 24 10 3  o 17.43410 2.201119  3.511145       0.6438259 3.984524       0.7617666 2.327495       1.204561  19.94095 1.910056  14.92725 3.966281  5.013704       4.402238 
1 1 1 24 10 4  f 87.48590 1.385375  77.05121       1.863222  77.24381       2.059360  76.18214       4.374512  87.85257 1.172055  87.11922 2.510647  0.7333450      2.770751 
1 1 1 24 10 5  o 114.4599 1.627301  135.6499       3.390846  142.3042       4.087980  120.9752       6.070744  119.1851 1.714970  109.7347 2.766101  9.450478       3.254603 
1 1 1 24 10 6  f 31.59880 1.404243  10.18199       0.7733539 10.36782       0.9002298 9.658570       1.510840  32.17875 1.398795  31.01885 2.435358  1.159901       2.808486 
1 1 1 24 10 7  o 62.23963 1.233281  39.21350       1.472323  40.23877       1.851129  37.44812       2.429051  63.38032 1.460334  61.09895 1.987801  2.281372       2.466562 
1 1 1 24 10 8  o 26.30394 2.177408  6.888045       1.135651  5.841273       1.508679  8.256674       1.725097  24.02808 3.139408  28.57979 3.018037  -4.551712      4.354817 
1 1 1 24 10 9  o 14.10880 2.391010  2.257312       0.6907283 1.129384       1.164321  2.869853       0.8580245 11.34504 4.050011  16.87256 2.542662  -5.527522      4.782020 
1 1 1 24 10 10 o 49.55969 1.144032  24.61324       1.132102  25.83825       1.660185  23.54848       1.547788  50.70638 1.637057  48.41301 1.598524  2.293365       2.288064 
1 1 1 24 10 11 o 24.14465 2.298681  5.694727       1.027256  5.304675       1.220177  6.644046       1.903563  22.86890 2.667766  25.42040 3.744164  -2.551506      4.597363 
1 1 1 24 10 12 o 11.67388 2.819535  1.337241       0.7570761 1.053130       1.404673  1.453561       0.8987931 11.56163 4.393770  11.78614 3.534671  -0.2245083     5.639071 
1 1 1 24 10 13 o 12.27628 3.316153  1.417728       0.9073377 -2.307190      3.323000  1.717813       0.9431780 11.93312 5.586663  12.61945 3.574449  -0.6863308     6.632307 
1 1 1 24 10 14 o 12.70889 3.629981  1.192016       1.053847  0.6709873      3.111770  1.259517       1.120033  14.08156 6.072003  11.33622 3.979677  2.745342       7.259962 
1 1 1 24 10 15 o 15.91529 3.386569  2.987100       1.150502  3.083123       1.816910  2.922826       1.486489  16.04136 5.069051  15.78921 4.492227  0.2521534      6.773137 
1 1 1 24 10 16 o 14.27659 3.650879  2.514530       1.706344  4.201825       1.921826  -3.769307      3.708780  17.89462 5.113153  10.65856 5.212615  7.236058       7.301759 
1 1 1 24 11 0  o 106.0399 1.965849  114.3563       3.588420  115.8263       4.149744  109.9986       7.144948  107.5204 1.931138  104.5595 3.424756  0.000000       0.000000 
1 1 1 24 11 1  o 38.84194 1.155076  15.06411       0.8438612 14.98045       1.029615  15.23529       1.472832  38.68705 1.330696  38.99683 1.888399  -0.3097801     2.310153 
1 1 1 24 11 2  o 15.16046 2.335061  2.583200       0.6267647 2.853904       0.7302134 1.825662       1.221534  16.87172 2.164016  13.44920 4.138487  3.422524       4.670122 
1 1 1 24 11 3  o 102.7865 1.304113  107.6211       2.475655  110.6097       2.998591  101.2224       4.387538  105.1071 1.426446  100.4658 2.183597  4.641220       2.608226 
1 1 1 24 11 4  o 103.0399 1.691115  108.8985       3.406523  123.7050       4.582865  90.61631       5.092429  111.0854 2.062767  94.99435 2.680385  16.09102       3.382229 
1 1 1 24 11 5  o 50.97977 1.081902  25.60264       1.000380  25.04016       1.180535  27.03535       1.884091  50.01809 1.180108  51.94146 1.813668  -1.923363      2.163804 
1 1 1 24 11 6  o 58.10306 1.135243  34.78011       1.212481  36.41145       1.471147  31.32523       2.140917  60.31001 1.219654  55.89610 1.915086  4.413914       2.270487 
1 1 1 24 11 7  o 48.23172 1.306676  23.51808       1.233905  24.33388       1.605618  22.34130       1.928402  49.27650 1.629193  47.18695 2.043364  2.089554       2.613352 
1 1 1 24 11 8  o 33.07327 1.610478  10.23713       0.9637803 9.315895       1.121070  12.84661       1.886788  30.45824 1.840340  35.68830 2.643427  -5.230068      3.220956 
1 1 1 24 11 9  o 21.51796 4.258807  3.735124       1.149011  3.510243       1.191935  6.689846       4.320498  18.30476 3.383070  24.73115 7.816942  -6.426394      8.517614 
1 1 1 24 11 10 o 50.97984 1.070166  25.53898       1.062688  28.49440       1.747762  23.80551       1.338540  53.25138 1.641048  48.70829 1.374037  4.543095       2.140331 
1 1 1 24 11 11 o 19.77892 1.816667  3.915857       0.6560264 4.098437       1.217158  3.841100       0.7788353 20.04379 3.036246  19.51404 1.995577  0.5297585      3.633334 
1 1 1 24 11 12 f 21.94466 1.793665  4.623273       0.6713987 5.472400       1.423828  4.380480       0.7613594 23.06433 3.086644  20.82498 1.827995  2.239351       3.587330 
1 1 1 24 11 13 o 32.96674 1.492513  11.10424       0.9041172 10.95141       1.633724  11.17172       1.085492  32.68641 2.499088  33.24706 1.632464  -0.5606499     2.985026 
1 1 1 24 11 14 o 9.337246 2.756458  0.3095371      0.8570928 0.4016517      1.248623  0.2274605      1.178628  9.615915 3.980146  9.058576 3.814536  0.5573397      5.512916 
1 1 1 24 11 15 o 15.11860 4.250021  1.994177       1.569267  1.471648       1.742048  4.243283       3.614178  12.42026 4.850273  17.81693 6.980369  -5.396667      8.500041 
1 1 1 24 11 16 o 29.30162 3.680144  11.15263       1.650312  11.49197       1.862664  9.913738       3.559062  32.68665 2.849273  25.91660 6.786419  6.770054       7.360289 
1 1 1 24 12 0  o 54.86840 2.332906  30.56955       1.875255  30.59348       2.052794  30.44890       4.609671  55.19019 1.864409  54.54661 4.277124  0.000000       0.000000 
1 1 1 24 12 1  o 53.27675 1.048090  28.09158       1.066150  27.34990       1.315474  29.51134       1.820043  52.27322 1.258268  54.28027 1.676523  -2.007050      2.096180 
1 1 1 24 12 2  f 35.85746 1.187769  13.07800       0.7592420 13.32751       0.8951734 12.43845       1.433195  36.49040 1.226587  35.22451 2.034371  1.265888       2.375538 
1 1 1 24 12 3  o 43.62189 1.161296  18.96348       0.8873065 18.86229       1.029271  19.25628       1.750857  43.41290 1.185443  43.83089 1.997286  -0.4179840     2.322591 
1 1 1 24 12 4  o 79.82027 1.312394  64.48740       1.638289  64.88165       1.821503  62.81807       3.748142  80.51778 1.131119  79.12276 2.368561  1.395012       2.624788 
1 1 1 24 12 5  o 83.78481 1.351566  70.79340       2.249517  75.37028       3.075239  65.52579       3.299145  86.72904 1.772900  80.84058 2.040526  5.888466       2.703132 
1 1 1 24 12 6  o 82.34599 1.237954  68.09946       2.011074  68.75675       2.642508  67.19477       3.100178  82.83604 1.595023  81.85593 1.893680  0.9801102      2.475909 
1 1 1 24 12 7  o 65.71500 1.225626  43.24674       1.590852  42.91441       2.087834  43.70677       2.456455  65.42891 1.595499  66.00108 1.860920  -0.5721741     2.451253 
1 1 1 24 12 8  o 26.41161 4.967493  7.735806       1.158316  7.807125       1.174667  5.227311       6.966542  27.86730 2.107608  24.95592 9.708858  2.911386       9.934986 
1 1 1 24 12 9  o 17.01972 2.829204  3.121421       0.8894518 3.273376       1.046112  2.724964       1.689732  17.96052 2.912253  16.07892 4.851430  1.881603       5.658409 
1 1 1 24 12 10 o 28.34138 1.401864  7.798449       0.7672366 9.209332       1.302119  7.048113       0.9495840 30.21475 2.154773  26.46801 1.793833  3.746737       2.803727 
1 1 1 24 12 11 o 16.65187 2.218976  2.592457       0.6449544 3.745644       1.283613  2.203004       0.7459527 18.80070 3.543499  14.50303 2.671899  4.297677       4.437953 
1 1 1 24 12 12 o 40.86771 1.240107  17.13062       0.9704290 15.94509       1.594037  17.82875       1.223229  39.66138 2.009558  42.07403 1.453663  -2.412651      2.480213 
1 1 1 24 12 13 o 38.43183 2.360383  18.76874       1.268733  10.69609       2.799176  20.85596       1.423333  31.42778 4.453347  45.43588 1.566309  -14.00810      4.720765 
1 1 1 24 12 14 o 18.85030 2.801869  3.817811       0.9483060 4.092794       1.794077  3.711195       1.117118  18.84477 4.756773  18.85583 2.962262  -0.1105499E-01 5.603738 
1 1 1 24 12 15 o 33.12812 3.474760  13.10465       1.782806  13.13410       2.017781  12.99984       3.806638  35.08703 2.875394  31.16920 6.326764  3.917826       6.949520 
1 1 1 24 12 16 o 10.64524 3.477615  -0.5239583     1.479385  -0.9740121     1.707299  0.8322240      2.963714  8.584399 4.015055  12.70608 5.679310  -4.121685      6.955230 
1 1 1 24 13 0  o 66.51961 3.020213  45.48563       3.860866  43.08159       6.176659  47.02728       4.946239  64.88836 4.812177  68.15086 3.650985  0.000000       0.000000 
1 1 1 24 13 1  o 63.64178 1.093699  39.88696       1.287605  38.83574       1.540515  42.32361       2.345400  62.28996 1.236568  64.99361 1.804332  -2.703644      2.187398 
1 1 1 24 13 2  o 65.09023 1.146762  42.33339       1.431551  42.08564       1.784459  42.78073       2.397862  64.83763 1.376098  65.34282 1.834832  -0.5051880     2.293525 
1 1 1 24 13 3  o 72.93929 1.146839  53.80062       1.530360  54.58491       1.833547  51.99963       2.778485  73.84766 1.241439  72.03091 1.928675  1.816757       2.293678 
1 1 1 24 13 4  o 57.34653 1.308822  32.92202       1.501128  32.92202       1.501128  ?              ?         57.34653 1.308822  ?        ?         ?              ?        
1 1 1 24 13 5  o 46.00484 1.179974  21.71646       0.8885231 22.11174       1.006232  20.31723       1.893154  47.00436 1.070360  45.00532 2.103255  1.999039       2.359948 
1 1 1 24 13 6  o 8.534380 2.491751  0.1608211      0.7143884 0.6857350      0.8380963 -1.234044      1.366205  9.287071 3.424029  7.781688 3.620954  1.505383       4.983501 
1 1 1 24 13 7  o 60.61812 1.983077  37.86383       1.772994  38.25285       1.943301  35.93169       4.330882  61.75840 1.573309  59.47784 3.640753  2.280560       3.966155 
1 1 1 24 13 8  o 54.83277 1.303337  29.75094       1.320852  29.06759       1.580569  31.33308       2.404983  53.84480 1.467708  55.82073 2.154202  -1.975929      2.606675 
1 1 1 24 13 9  o 22.19908 2.459164  5.123093       0.9851812 5.134903       1.192585  5.097713       1.748202  22.50870 2.649164  21.88945 4.143897  0.6192474      4.918328 
1 1 1 24 13 10 o 21.42535 2.685297  4.800608       1.053044  4.802911       1.285446  4.795908       1.836168  21.73284 2.957382  21.11786 4.482986  0.6149731      5.370593 
1 1 1 24 13 11 o 39.85295 1.237557  16.16098       0.9098604 15.55592       1.624721  16.43743       1.098221  39.24833 2.069797  40.45758 1.357250  -1.209255      2.475114 
1 1 1 24 13 12 o 19.49948 1.907472  3.614004       0.6915581 4.691838       1.293112  3.182240       0.8184335 21.32356 3.032119  17.67540 2.315177  3.648165       3.814943 
1 1 1 24 13 13 o 14.80204 2.675870  1.939732       0.6090616 3.215936       1.613372  1.727629       0.6577296 16.87916 4.638307  12.72491 2.669689  4.154245       5.351741 
1 1 1 24 13 14 o 36.79309 2.317771  14.71831       1.570716  15.43208       1.917957  13.26467       2.737100  38.62645 2.482699  34.95973 3.914646  3.666725       4.635542 
1 1 1 24 13 15 o 11.10335 3.608679  -0.2592700     1.494975  -0.3016623     1.668629  -0.8681069E-01 3.365579  9.394481 4.228132  12.81221 5.849202  -3.417733      7.217359 
1 1 1 24 13 16 o 21.78124 3.745599  6.630920       1.527134  6.966073       1.758711  5.603726       3.078929  24.78466 3.547984  18.77783 6.597715  6.006832       7.491197 
1 1 1 24 14 0  o 132.0497 2.244760  166.3760       4.790573  160.5946       5.335609  190.4158       10.88018  126.5916 2.108719  137.5079 3.963469  0.000000       0.000000 
1 1 1 24 14 1  o 37.76230 1.223731  14.08825       0.9057214 13.35826       1.157153  15.24280       1.455255  36.52220 1.584178  39.00240 1.865596  -2.480206      2.447462 
1 1 1 24 14 2  o 91.18437 1.134828  82.73267       1.944306  81.71347       2.366111  84.85182       3.411805  90.34888 1.309430  92.01987 1.853842  -1.670990      2.269656 
1 1 1 24 14 3  o 68.90073 1.098353  46.82969       1.261107  46.26410       1.427080  48.84577       2.694329  67.99400 1.049416  69.80746 1.929829  -1.813454      2.196705 
1 1 1 24 14 4  o 77.72830 1.160746  60.67757       1.531807  60.81665       1.753385  60.22924       3.148024  77.95298 1.124643  77.50362 2.030889  0.4493637      2.321493 
1 1 1 24 14 5  o 84.19307 2.020267  72.54599       2.506456  73.14018       2.744672  69.56181       6.150902  85.43446 1.606303  82.95168 3.707521  2.482773       4.040535 
1 1 1 24 14 6  o 12.14953 3.745378  0.5118310      0.8002937 0.5454180      0.8185912 -0.2143767     3.806378  8.803256 3.351625  15.49581 6.699107  -6.692554      7.490756 
1 1 1 24 14 7  o 49.01677 1.208985  22.99987       1.068046  21.66909       1.245792  26.69095       2.074763  46.49870 1.339599  51.53483 2.012971  -5.036129      2.417970 
1 1 1 24 14 8  o 30.51670 1.810434  9.647951       1.044634  10.25297       1.306718  8.576576       1.738868  31.92750 2.046384  29.10590 2.987140  2.821608       3.620869 
1 1 1 24 14 9  o 20.73745 2.565031  4.200430       0.9243452 3.890787       1.070457  5.108134       1.832781  19.59329 2.731694  21.88161 4.342279  -2.288319      5.130062 
1 1 1 24 14 10 o 35.17182 1.759688  12.76093       1.210001  14.01109       1.605018  11.11489       1.841693  37.25935 2.153846  33.08429 2.783334  4.175053       3.519375 
1 1 1 24 14 11 o 9.867237 2.512642  0.7953417      0.7110619 -0.8922129     1.372269  1.414750       0.8313785 8.126621 3.720416  11.60785 3.378163  -3.481232      5.025284 
1 1 1 24 14 12 o 25.86770 1.834201  7.171244       0.7439269 6.328322       1.642352  7.388836       0.8344396 24.66859 3.328832  27.06682 1.541444  -2.398228      3.668402 
1 1 1 24 14 13 o 18.03924 2.370397  3.123069       0.7253333 4.212296       1.522265  2.803140       0.8250076 19.55304 4.030416  16.52544 2.496174  3.027596       4.740795 
1 1 1 24 14 14 o 13.25634 3.641728  1.640051       1.427795  2.342655       1.711841  0.3394675E-01  2.588182  14.43098 4.932574  12.08170 5.358960  2.349281       7.283456 
1 1 1 24 14 15 o 55.29961 2.375003  34.20298       2.404754  35.17125       2.913741  32.13456       4.258670  57.66063 2.526630  52.93859 4.022274  4.722031       4.750005 
1 1 1 24 14 16 o 9.752164 4.774298  0.000000       0.000000  ?              ?         -3.511029      3.132557  ?        ?         9.752164 4.774298  ?              ?        
1 1 1 24 15 0  o 65.31429 2.322231  43.03471       2.899792  42.80308       3.628801  43.44395       4.823404  65.16682 2.795337  65.46176 3.709060  0.000000       0.000000 
1 1 1 24 15 1  o 65.79543 1.541529  42.76094       1.434891  42.49183       1.551063  44.35823       3.778815  65.15687 1.190253  66.43399 2.844038  -1.277122      3.083059 
1 1 1 24 15 2  f 22.60321 3.395594  4.880364       0.6874106 4.841487       0.7037343 5.689336       3.210175  21.98550 1.600451  23.22092 6.599909  -1.235422      6.791188 
1 1 1 24 15 3  o 43.83214 2.363619  16.57637       0.8533559 16.33363       0.8702573 22.64435       4.351080  40.39979 1.077057  47.26450 4.602905  -6.864708      4.727239 
1 1 1 24 15 4  o 108.3525 2.031660  118.1231       3.140384  118.1185       3.406430  118.1491       8.105673  108.5814 1.568607  108.1236 3.748337  0.4577713      4.063319 
1 1 1 24 15 5  o 80.56445 1.276364  65.61665       1.977236  67.12238       2.491657  63.05601       3.249283  81.85307 1.522031  79.27585 2.049352  2.577217       2.552728 
1 1 1 24 15 6  o 32.52651 1.590974  10.76698       0.9883168 11.08587       1.237497  10.20538       1.642250  33.22908 1.862069  31.82393 2.580213  1.405151       3.181949 
1 1 1 24 15 7  o 34.39496 1.707750  11.90939       1.173793  11.26366       1.645907  12.57770       1.674448  33.44188 2.460847  35.34803 2.368516  -1.906147      3.415500 
1 1 1 24 15 8  o 16.10435 3.176100  2.800648       1.081671  3.367487       1.451943  2.093698       1.621488  17.74082 4.159854  14.46789 4.800631  3.272925       6.352200 
1 1 1 24 15 9  o 50.62238 1.483146  25.76829       1.482084  25.42718       1.939791  26.24667       2.297218  50.25231 1.930052  50.99245 2.252508  -0.7401428     2.966293 
1 1 1 24 15 10 f 75.64977 1.356469  57.39963       1.967657  56.66018       2.448744  58.74709       3.305573  75.05083 1.631390  76.24870 2.167626  -1.197868      2.712939 
1 1 1 24 15 11 o 31.37154 4.147120  10.07423       1.962159  12.57248       4.763571  9.563733       2.153320  32.37434 7.498355  30.36874 3.545290  2.005592       8.294240 
1 1 1 24 15 12 o 13.35254 2.715889  1.832294       0.6757684 2.060419       1.427824  1.766444       0.7671263 13.88883 4.504323  12.81625 3.035667  1.072578       5.431777 
1 1 1 24 15 13 o 37.27093 2.268607  15.30157       1.572972  17.44840       1.995859  11.78202       2.555497  41.25543 2.418905  33.28643 3.838647  7.969002       4.537214 
1 1 1 24 15 14 o 22.64220 3.358187  6.486917       1.406966  7.462028       1.717350  4.496400       2.453664  26.43065 3.248785  18.85374 5.878357  7.576918       6.716374 
1 1 1 24 15 15 o 11.67671 3.715121  -0.1549671     1.586392  -1.159230      1.836517  2.797035       3.148688  8.660738 4.074933  14.69268 6.213164  -6.031945      7.430242 
1 1 1 24 16 0  f 62.59372 1.947213  37.29521       1.823642  36.22585       1.989753  42.90949       4.559142  60.09318 1.658349  65.09427 3.523697  0.000000       0.000000 
1 1 1 24 16 1  f 84.48132 1.188612  71.34578       1.981103  70.57871       2.590225  72.42695       3.075185  83.94736 1.542767  85.01527 1.808607  -1.067909      2.377223 
1 1 1 24 16 2  o 23.53914 1.601971  5.524469       0.6570914 5.488292       0.7600049 5.631577       1.307694  23.40678 1.623471  23.67150 2.762169  -0.2647209     3.203941 
1 1 1 24 16 3  o 59.04546 1.091117  34.98805       1.088347  35.04238       1.242802  34.80931       2.254151  59.17217 1.050157  58.91874 1.912933  0.2534332      2.182233 
1 1 1 24 16 4  f 9.124718 2.699344  0.4599504E-01  0.8633513 0.6480723      1.095447  -0.9411267     1.402654  9.968806 3.855770  8.280629 3.778739  1.688177       5.398687 
1 1 1 24 16 5  o 20.25075 2.276865  4.305201       0.8646277 4.641522       1.112199  3.791460       1.374603  21.47510 2.589508  19.02640 3.745785  2.448704       4.553730 
1 1 1 24 16 6  o 35.06528 1.547415  12.35535       1.029128  12.32740       1.267747  12.40935       1.762304  35.03978 1.809011  35.09078 2.511065  -0.5099487E-01 3.094829 
1 1 1 24 16 7  o 43.88857 1.523795  19.43122       1.332885  20.17512       1.832950  18.59641       1.941718  44.79541 2.045912  42.98172 2.258772  1.813690       3.047590 
1 1 1 24 16 8  o 16.01649 3.143769  2.735363       1.021699  2.750812       1.289051  2.709257       1.675617  16.03069 4.023420  16.00229 4.831689  0.2839661E-01  6.287538 
1 1 1 24 16 9  o 38.74022 1.604458  15.31201       1.226195  16.32017       1.640305  14.03503       1.846077  40.23721 2.038294  37.24322 2.478407  2.993988       3.208916 
1 1 1 24 16 10 o 28.46537 4.294307  8.412159       1.776190  9.725885       4.663011  8.189197       1.921011  28.68481 7.886750  28.24593 3.400509  0.4388752      8.588614 
1 1 1 24 16 11 o 30.39952 2.056121  9.619939       1.172673  9.851332       1.440935  9.166098       2.018002  31.10318 2.316379  29.69587 3.397783  1.407314       4.112243 
1 1 1 24 16 12 o 11.86950 3.407246  0.8060518      1.308288  1.587197       1.593114  -0.8118482     2.292750  12.90820 4.724499  10.83080 4.910845  2.077401       6.814491 
1 1 1 24 16 13 o 34.46552 2.313869  12.62650       1.549940  13.22349       2.004033  11.73783       2.445064  35.71019 2.805968  33.22084 3.680015  2.489357       4.627739 
1 1 1 24 16 14 o 15.32599 4.133719  2.366394       1.541140  1.896510       1.758149  3.925153       3.202206  13.28813 4.947453  17.36385 6.623689  -4.075719      8.267439 
1 1 1 24 16 15 o 39.76987 4.524585  0.000000       0.000000  ?              ?         18.88313       3.598843  ?        ?         39.76987 4.524585  ?              ?        
1 1 1 24 17 0  o 46.03922 2.342274  20.01181       1.495482  19.41186       1.606850  23.89540       4.088205  43.91807 1.836312  48.16035 4.309635  0.000000       0.000000 
1 1 1 24 17 1  o 40.39704 1.372733  16.30858       1.104376  15.79769       1.485114  16.94058       1.651798  39.69566 1.870625  41.09842 2.009564  -1.402763      2.745466 
1 1 1 24 17 2  o 35.88679 1.372095  12.91327       0.9816208 12.87500       1.334724  12.95835       1.448714  35.83306 1.862420  35.94052 2.015433  -0.1074562     2.744190 
1 1 1 24 17 3  o 49.53185 1.133587  24.34033       0.9110818 24.16936       1.021908  25.00281       2.011562  49.14126 1.039766  49.92243 2.014688  -0.7811699     2.267174 
1 1 1 24 17 4  o 33.25691 1.471770  10.84262       0.9481250 10.12630       1.183751  12.12450       1.583555  31.77319 1.862815  34.74063 2.279110  -2.967445      2.943539 
1 1 1 24 17 5  o 53.24599 1.219609  28.21828       1.232851  27.71824       1.514467  29.20062       2.122691  52.58166 1.440110  53.91033 1.968724  -1.328667      2.439219 
1 1 1 24 17 6  o 54.10190 1.258941  29.12671       1.303962  28.52514       1.616354  30.24793       2.206666  53.33662 1.515238  54.86717 2.010916  -1.530544      2.517882 
1 1 1 24 17 7  o 18.50570 2.645185  3.401363       0.9019843 2.931688       1.095529  4.389742       1.589231  16.66980 3.403718  20.34161 4.050026  -3.671803      5.290369 
1 1 1 24 17 8  o 51.68290 1.499814  26.90687       1.515990  26.83001       1.948928  27.02463       2.412310  51.63268 1.887300  51.73312 2.331494  -0.1004410     2.999628 
1 1 1 24 17 9  o 49.32599 1.524375  24.22523       1.457209  23.26428       1.829650  25.89212       2.409741  48.05717 1.903618  50.59481 2.381412  -2.537640      3.048751 
1 1 1 24 17 10 o 70.84067 1.514629  50.78148       2.144043  52.00459       2.994209  49.49438       3.071539  71.73656 2.086947  69.94478 2.195689  1.791786       3.029257 
1 1 1 24 17 11 o 17.49742 4.461381  2.697467       1.479523  2.475101       1.582275  4.244654       4.173681  15.09764 4.723175  19.89721 7.570159  -4.799574      8.922763 
1 1 1 24 17 12 o 20.35408 3.231212  5.155821       1.288923  6.347516       1.581636  2.799633       2.223971  24.65752 3.207208  16.05064 5.610413  8.606888       6.462423 
1 1 1 24 17 13 o 23.25874 3.242780  7.382272       1.409056  9.686904       1.733046  2.887517       2.420262  30.46167 2.844634  16.05580 5.828426  14.40586       6.485560 
1 1 1 24 17 14 o 11.62371 3.588891  0.7468653      1.344194  1.063977       1.467289  -0.9087519     3.352660  11.11357 4.419023  12.13385 5.656218  -1.020280      7.177782 
1 1 1 24 17 15 o 12.38567 5.608434  0.000000       0.000000  ?              ?         0.4735344      2.980653  ?        ?         12.38567 5.608434  ?              ?        
1 1 1 24 18 0  f 10.56860 4.587724  1.021335       1.080786  0.9887575      1.124276  1.418147       3.923775  8.378150 4.641842  12.75905 7.914678  0.000000       0.000000 
1 1 1 24 18 1  o 22.58358 1.877916  5.101955       0.8457279 4.622515       1.152529  5.661311       1.244883  21.43851 2.687988  23.72865 2.623164  -2.290140      3.755831 
1 1 1 24 18 2  o 99.85214 1.273975  99.71635       2.506474  98.55939       3.266069  101.3740       3.909436  99.17039 1.646696  100.5339 1.944337  -1.363503      2.547951 
1 1 1 24 18 3  o 67.59206 1.184113  45.32214       1.536059  44.14710       1.907609  47.48901       2.590468  66.38158 1.436851  68.80252 1.882538  -2.420937      2.368226 
1 1 1 24 18 4  o 31.85592 1.554868  10.37779       0.9516127 10.87979       1.207004  9.553190       1.546956  32.91885 1.833303  30.79300 2.511863  2.125854       3.109736 
1 1 1 24 18 5  o 60.17267 1.242099  35.07413       1.410147  32.74797       1.704135  40.12632       2.511451  57.14962 1.490941  63.19571 1.987042  -6.046089      2.484199 
1 1 1 24 18 6  o 79.00824 1.296004  62.63857       1.950501  62.48001       2.413965  62.93678       3.310574  78.91891 1.529396  79.09756 2.092716  -0.1786499     2.592009 
1 1 1 24 18 7  o 37.69926 1.648506  14.26617       1.238869  13.02882       1.676060  15.75636       1.839354  35.90873 2.333778  39.48978 2.328898  -3.581051      3.297012 
1 1 1 24 18 8  f 67.27442 1.554330  45.35779       2.075779  43.20882       2.746684  48.21974       3.169749  65.45701 2.098083  69.09184 2.293866  -3.634827      3.108661 
1 1 1 24 18 9  o 46.47137 1.565348  21.79370       1.445234  21.47388       1.929481  22.20246       2.181355  46.11108 2.092210  46.83167 2.328931  -0.7205887     3.130697 
1 1 1 24 18 10 o 40.61605 3.490679  20.09272       1.780285  21.06859       1.933423  14.65422       4.564277  45.59838 2.120057  35.63372 6.651671  9.964664       6.981359 
1 1 1 24 18 11 o 50.44327 1.678085  26.29659       1.652808  27.60443       2.152022  24.41563       2.580824  52.11927 2.064516  48.76727 2.646062  3.352001       3.356169 
1 1 1 24 18 12 o 15.56023 3.410292  2.632412       1.388075  4.342639       1.768595  -0.1108903     2.239950  19.63541 4.582714  11.48505 5.051642  8.150364       6.820583 
1 1 1 24 18 13 o 13.73515 3.597572  1.873874       1.418058  2.939618       1.809388  0.1770446      2.283097  15.82628 5.064431  11.64402 5.110933  4.182264       7.195144 
1 1 1 24 18 14 o 13.54171 4.182548  0.7842098      2.253433  2.964279       3.200078  -1.360146      3.173758  15.64216 6.409252  11.44125 5.375529  4.200904       8.365095 
1 1 1 24 18 15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 24 19 0  f 9.901176 4.168503  1.203784       1.152766  1.476227       1.212133  -1.374887      3.729158  9.939255 4.999986  9.863097 6.671268  0.000000       0.000000 
1 1 1 24 19 1  o 38.40195 1.337485  14.45973       1.002051  13.38206       1.264542  16.27848       1.642779  36.53242 1.730712  40.27149 2.039631  -3.739067      2.674969 
1 1 1 24 19 2  f 52.16429 1.058858  27.79143       1.018402  28.66647       1.233168  25.91464       1.805994  53.50456 1.152395  50.82402 1.776713  2.680542       2.117717 
1 1 1 24 19 3  o 26.26366 1.727875  7.100695       0.8573124 7.453444       1.067022  6.458237       1.440003  27.23789 1.958709  25.28943 2.847045  1.948460       3.455749 
1 1 1 24 19 4  o 46.18465 1.236003  21.14945       1.092578  20.54232       1.351479  22.29482       1.856260  45.26256 1.492933  47.10674 1.970271  -1.844181      2.472006 
1 1 1 24 19 5  o 30.99352 1.591842  9.573722       0.9388555 9.371146       1.155563  9.967131       1.610361  30.54437 1.891614  31.44267 2.560790  -0.8983040     3.183685 
1 1 1 24 19 6  o 33.04259 1.525857  11.32362       0.9519783 12.07259       1.190333  9.994356       1.585778  34.65276 1.717515  31.43243 2.522518  3.220333       3.051714 
1 1 1 24 19 7  o 21.01304 2.691844  4.618972       1.103138  4.301103       1.588996  4.914707       1.532675  20.09679 4.095360  21.92928 3.494586  -1.832489      5.383688 
1 1 1 24 19 8  o 23.12432 2.411072  5.460852       1.109070  5.382090       1.488574  5.559124       1.662766  22.96224 3.241353  23.28640 3.570251  -0.3241634     4.822143 
1 1 1 24 19 9  o 21.12857 2.772878  4.759861       1.135372  5.461752       1.569164  3.988654       1.644823  23.06374 3.401799  19.19341 4.379860  3.870329       5.545756 
1 1 1 24 19 10 o 46.11599 1.632089  21.82993       1.492621  23.81293       2.051096  19.59759       2.176227  48.42587 2.117769  43.80612 2.483931  4.619751       3.264178 
1 1 1 24 19 11 o 37.28526 2.087188  14.00815       1.478566  13.19083       1.804615  15.67731       2.578909  35.85312 2.516679  38.71740 3.330427  -2.864281      4.174376 
1 1 1 24 19 12 o 41.37614 1.999034  17.97855       1.629038  20.39917       2.235781  15.23915       2.378446  44.53862 2.509935  38.21365 3.112037  6.324974       3.998068 
1 1 1 24 19 13 o 25.58982 4.351771  8.404101       1.986497  8.220730       4.145272  8.458767       2.263312  23.59899 7.675702  27.58066 4.103078  -3.981672      8.703543 
1 1 1 24 19 14 f 13.85931 4.136850  1.432008       2.095338  -1.005656      2.786803  4.602316       3.178119  10.69086 5.027084  17.02775 6.571343  -6.336887      8.273701 
1 1 1 24 20 0  o 20.86592 3.912178  8.162446       1.304163  9.193239       1.392107  0.7686609      3.728380  29.99968 2.348500  11.73216 7.463584  0.000000       0.000000 
1 1 1 24 20 1  o 10.86807 2.907198  0.8722577      0.8773199 1.213598       1.125603  0.3439433      1.400353  11.49206 3.993825  10.24409 4.225702  1.247972       5.814395 
1 1 1 24 20 2  o 34.64317 1.229107  12.20574       0.7403539 12.37443       0.8598128 11.72203       1.455967  35.14478 1.223244  34.14156 2.132251  1.003227       2.458215 
1 1 1 24 20 3  o 18.91241 2.265574  3.784929       0.8092172 4.203554       1.058056  3.194958       1.256062  20.42061 2.590656  17.40421 3.717499  3.016396       4.531147 
1 1 1 24 20 4  o 20.05328 2.010321  3.956929       0.7727668 3.716105       0.9518571 4.422546       1.323539  19.20494 2.478158  20.90163 3.166116  -1.696690      4.020641 
1 1 1 24 20 5  f 25.11609 1.801666  6.474627       0.8676225 6.751477       1.096148  6.010239       1.419670  25.88751 2.117136  24.34467 2.915773  1.542841       3.603332 
1 1 1 24 20 6  o 45.06934 1.508472  20.50920       1.356719  18.92574       1.916643  22.09945       1.920744  43.30929 2.212739  46.82940 2.050788  -3.520115      3.016943 
1 1 1 24 20 7  o 20.87535 2.436943  4.818799       0.9158658 5.477607       1.147919  3.664898       1.519207  23.26817 2.466716  18.48254 4.203578  4.785631       4.873886 
1 1 1 24 20 8  o 40.82215 1.479361  17.07370       1.123298  17.52307       1.368807  16.14697       1.965716  41.73383 1.639925  39.91048 2.462657  1.823349       2.958721 
1 1 1 24 20 9  f 15.76699 3.109509  2.803571       1.021474  3.233904       1.259397  1.976158       1.746311  17.34231 3.737692  14.19167 4.970499  3.150636       6.219019 
1 1 1 24 20 10 o 14.83183 3.432926  2.342559       1.211765  3.020523       1.633699  1.513386       1.806722  16.48550 4.715511  13.17816 4.990378  3.307340       6.865852 
1 1 1 24 20 11 o 16.26038 3.694734  3.056978       1.410302  3.760920       1.735374  1.687774       2.420242  18.20457 4.725774  14.31620 5.680782  3.888369       7.389467 
1 1 1 24 20 12 o 41.07176 2.017408  17.97841       1.611183  19.86721       2.126860  15.43479       2.468158  43.89606 2.422609  38.24747 3.226563  5.648586       4.034817 
1 1 1 24 20 13 o 11.68205 3.776832  -0.5411691     2.019552  0.3866546      2.717760  -1.685256      3.017921  12.31776 5.474060  11.04635 5.205045  1.271406       7.553663 
1 1 1 24 20 14 o 13.86007 6.296269  1.008045       3.799050  1.008045       3.799050  ?              ?         13.86007 6.296269  ?        ?         ?              ?        
1 1 1 24 21 0  o 28.63543 4.379774  10.66808       1.234469  10.99564       1.307243  7.969357       3.752216  32.94007 1.999535  24.33080 8.528279  0.000000       0.000000 
1 1 1 24 21 1  o 91.27344 1.440306  83.23263       2.401160  82.53039       2.857275  84.92069       4.430037  90.71227 1.574911  91.83461 2.411965  -1.122345      2.880611 
1 1 1 24 21 2  o 21.08347 1.616926  4.170770       0.4953438 4.042752       0.5356851 4.925972       1.301086  20.08548 1.333513  22.08146 2.946106  -1.995977      3.233852 
1 1 1 24 21 3  o 15.34898 2.640479  2.377180       0.7909839 1.912495       1.005010  3.133533       1.282191  13.48733 3.640764  17.21062 3.825357  -3.723291      5.280959 
1 1 1 24 21 4  o 31.77868 1.628356  10.20456       1.032889  10.56202       1.433277  9.818337       1.489813  32.36907 2.213961  31.18828 2.388419  1.180792       3.256711 
1 1 1 24 21 5  o 44.12113 2.576770  19.76587       1.649233  20.23107       4.172894  19.67976       1.795408  44.05277 4.736246  44.18949 2.031488  -0.1367188     5.153540 
1 1 1 24 21 6  o 38.04992 1.415269  14.01071       1.020452  12.90345       1.236369  16.37690       1.807380  35.82136 1.725743  40.27848 2.243605  -4.457123      2.830539 
1 1 1 24 21 7  o 9.290402 2.536128  0.1846278      0.7818772 1.326138       1.061107  -1.171413      1.156527  11.62658 3.883479  6.954225 3.262879  4.672356       5.072257 
1 1 1 24 21 8  o 15.97437 3.116854  2.391054       0.9384924 1.916347       1.090740  3.744386       1.841665  13.44138 3.855726  18.50737 4.898214  -5.065990      6.233709 
1 1 1 24 21 9  o 18.89241 2.943115  4.217518       1.051060  4.933066       1.280831  2.742187       1.839151  21.89426 2.925038  15.89057 5.108019  6.003695       5.886230 
1 1 1 24 21 10 o 13.54056 3.019375  1.640514       1.174520  3.551688       1.509824  -1.288656      1.869169  17.87427 4.274796  9.206852 4.265280  8.667416       6.038749 
1 1 1 24 21 11 o 12.48434 3.537768  0.9362783      1.251982  0.5467528      1.497228  1.841847       2.282867  10.60011 4.370462  14.36857 5.564375  -3.768461      7.075536 
1 1 1 24 21 12 o 20.81045 5.392241  0.000000       0.000000  ?              ?         5.270665       2.262031  ?        ?         20.81045 5.392241  ?              ?        
1 1 1 24 21 13 o 13.13896 4.192751  0.1753615      2.383080  1.704694       3.392752  -1.313944      3.348060  14.45591 6.288075  11.82201 5.547679  2.633893       8.385502 
1 1 1 24 21 14 o 15.45536 6.578093  3.262677       3.568160  3.262677       3.568160  ?              ?         15.45536 6.578093  ?        ?         ?              ?        
1 1 1 24 22 0  o 19.74090 4.367851  6.206111       1.167374  6.540401       1.222233  2.731020       3.940726  25.16895 2.471678  14.31285 8.378741  0.000000       0.000000 
1 1 1 24 22 1  o 12.97008 3.886076  0.8070415      0.8642561 0.8406238      0.8847916 0.1086631      4.034886  9.856100 3.529328  16.08406 6.924608  -6.227964      7.772152 
1 1 1 24 22 2  o 37.35525 1.496678  14.03884       1.117789  14.56086       1.599731  13.54083       1.562511  38.03500 2.102973  36.67550 2.130185  1.359509       2.993356 
1 1 1 24 22 3  o 25.51748 1.702509  6.273768       0.8483328 4.953480       1.076853  8.433520       1.377286  22.14016 2.431900  28.89479 2.383277  -6.754631      3.405018 
1 1 1 24 22 4  o 38.27064 1.587823  14.76393       1.214349  15.58049       1.753966  14.01217       1.682933  39.28760 2.232214  37.25368 2.258748  2.033920       3.175645 
1 1 1 24 22 5  o 67.51204 1.230688  45.00452       1.574314  43.34027       1.921893  48.39880       2.744704  65.70422 1.462534  69.31986 1.979738  -3.615639      2.461375 
1 1 1 24 22 6  o 19.33554 3.897383  3.127560       1.017494  2.926653       1.063068  5.321167       3.512715  16.65573 3.308857  22.01537 7.057609  -5.359640      7.794766 
1 1 1 24 22 7  o 39.43991 1.483717  15.41572       1.079657  14.96354       1.288684  16.48046       1.977466  38.55986 1.671017  40.31995 2.452218  -1.760094      2.967435 
1 1 1 24 22 8  f 26.51464 2.023345  7.284921       0.9561306 7.405837       1.128002  6.976327       1.802032  27.04977 2.085050  25.97952 3.468179  1.070257       4.046690 
1 1 1 24 22 9  o 43.37800 1.528164  19.64660       1.227051  20.61450       1.499825  17.68738       2.133873  45.18282 1.659730  41.57318 2.566406  3.609642       3.056328 
1 1 1 24 22 10 o 16.62518 3.208788  2.724618       1.199668  1.012419       1.555821  5.235581       1.884095  11.61766 4.572094  21.63270 4.503469  -10.01504      6.417575 
1 1 1 24 22 11 o 17.77481 4.321951  3.972302       1.948601  -2.049023      5.175552  4.966820       2.103375  14.88835 6.970545  20.66128 5.111611  -5.772927      8.643903 
1 1 1 24 22 12 o 21.34632 4.516041  6.024263       1.943515  5.947824       3.972329  6.048320       2.228454  20.32820 7.458323  22.36445 5.094304  -2.036257      9.032083 
1 1 1 24 22 13 o 11.88359 3.912209  -0.2752956     2.248276  -0.7939322     2.981523  0.4083445      3.423106  11.14897 5.232447  12.61821 5.817474  -1.469235      7.824417 
1 1 1 24 22 14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 24 23 0  f 44.81310 2.799748  23.52322       1.848402  25.37475       2.085662  16.74591       3.990320  50.14534 2.087440  39.48085 5.195859  0.000000       0.000000 
1 1 1 24 23 1  o 40.45000 1.221219  16.18228       0.9127565 15.76234       1.091345  17.15981       1.665061  39.63186 1.376854  41.26816 2.017368  -1.636303      2.442437 
1 1 1 24 23 2  o 12.20720 3.157094  1.097007       1.008893  2.007037       1.618107  0.5182240      1.290438  14.23080 4.795629  10.18361 4.107423  4.047186       6.314189 
1 1 1 24 23 3  o 42.79102 1.257901  18.23340       1.044891  17.68288       1.317732  19.16582       1.714929  41.95673 1.570346  43.62531 1.965521  -1.668575      2.515801 
1 1 1 24 23 4  o 45.14382 2.265272  21.63779       1.331538  21.93710       1.426263  19.60642       3.715674  46.73640 1.525859  43.55125 4.265863  3.185146       4.530545 
1 1 1 24 23 5  o 64.19018 1.877250  39.23649       1.656272  38.33113       1.774185  45.37645       4.620321  61.78907 1.435679  66.59129 3.469164  -4.802212      3.754500 
1 1 1 24 23 6  o 11.73296 2.811876  0.7809400      0.8088367 -0.9590840E-02 0.9711716 2.570749       1.461302  7.973330 3.413866  15.49258 4.469016  -7.519251      5.623752 
1 1 1 24 23 7  o 29.34641 1.703610  8.539566       0.9186593 8.254101       1.092267  9.229642       1.698246  28.60314 1.909349  30.08968 2.821974  -1.486538      3.407220 
1 1 1 24 23 8  o 28.22816 1.915145  7.882531       0.9648052 7.550106       1.123078  8.818931       1.884921  27.27916 2.058491  29.17717 3.230129  -1.898012      3.830290 
1 1 1 24 23 9  o 14.83727 3.121855  1.873768       0.9237674 1.184293       1.067657  3.927052       1.842457  11.06576 3.885438  18.60877 4.887461  -7.543015      6.243710 
1 1 1 24 23 10 o 34.19905 1.981767  12.27916       1.300938  12.86371       1.650822  11.32125       2.113267  35.46138 2.327634  32.93673 3.208071  2.524651       3.963534 
1 1 1 24 23 11 o 35.44461 4.149001  16.28424       2.103814  12.91717       4.756706  17.10307       2.345715  30.50097 7.773279  40.38825 2.903958  -9.887276      8.298001 
1 1 1 24 23 12 o 14.10217 4.326296  1.233058       2.218366  0.9082781E-01  2.834085  3.039966       3.564544  12.17085 5.492193  16.03349 6.686044  -3.862645      8.652593 
1 1 1 24 23 13 o 10.48724 3.534605  -1.885965      2.044756  -4.192338      3.551998  -0.7428409     2.500660  10.33404 5.065500  10.64045 4.930967  -0.3064108     7.069210 
1 1 1 24 24 0  o 20.16799 4.246546  6.868336       1.304845  7.478367       1.388463  2.256391       3.817685  26.88782 2.627980  13.44815 8.076282  0.000000       0.000000 
1 1 1 24 24 1  o 13.19039 2.523215  1.860809       0.6379692 1.944374       0.7476150 1.636939       1.223672  13.59670 2.841564  12.78408 4.170367  0.8126211      5.046429 
1 1 1 24 24 2  o 17.88822 3.282121  3.327203       1.006604  3.295630       1.121242  3.458354       2.285194  17.71013 3.288690  18.06631 5.681004  -0.3561859     6.564243 
1 1 1 24 24 3  o 15.90780 2.733044  2.735868       0.8534770 2.926662       1.109531  2.459368       1.335686  16.62296 3.452472  15.19263 4.237754  1.430329       5.466089 
1 1 1 24 24 4  o 19.97335 2.097579  3.656356       0.7741063 2.795913       0.9249464 5.668226       1.414345  16.34349 2.936463  23.60321 2.996086  -7.259724      4.195158 
1 1 1 24 24 5  o 9.861259 2.776281  0.3419319      0.7533435 0.2012004E-01  0.8822049 1.208498       1.447669  7.671192 3.268111  12.05133 4.488918  -4.380134      5.552561 
1 1 1 24 24 6  o 33.26659 1.538395  11.33429       0.9263237 11.54110       1.103281  10.84018       1.705334  33.86749 1.628819  32.66569 2.610284  1.201801       3.076789 
1 1 1 24 24 7  o 10.80791 2.901491  0.9435830      0.8074217 1.011257       0.9484109 0.7653642      1.539085  10.39297 3.660750  11.22284 4.502611  -0.8298674     5.802981 
1 1 1 24 24 8  o 18.63878 2.766922  3.881372       0.9438709 4.135255       1.138214  3.322398       1.688896  20.04209 2.839560  17.23548 4.749773  2.806606       5.533845 
1 1 1 24 24 9  o 19.18729 2.783387  4.277515       0.9522013 4.684634       1.133474  3.301177       1.755298  21.32496 2.657622  17.04963 4.891424  4.275335       5.566775 
1 1 1 24 24 10 o 21.21479 4.768958  5.165608       1.876645  5.966816       4.824130  5.022741       2.037102  21.54010 8.155210  20.88949 4.946148  0.6506062      9.537916 
1 1 1 24 24 11 o 14.48442 4.524366  0.7769168      2.643589  -1.294160      4.144691  2.197327       3.432424  13.40678 6.264824  15.56205 6.529284  -2.155263      9.048733 
1 1 1 24 24 12 o 16.55086 4.683156  3.720900       2.337849  2.942371       3.110881  4.731118       3.543672  15.38776 6.314544  17.71397 6.917681  -2.326217      9.366311 
1 1 1 24 24 13 o 13.39382 4.006421  1.765352       1.969512  -0.4695059     3.301838  2.999692       2.453851  11.87011 5.559254  14.91754 5.770643  -3.047436      8.012841 
1 1 1 24 25 0  o 103.5386 2.145525  110.3000       4.256231  115.7911       5.399070  101.2852       6.917812  107.1910 2.521534  99.88621 3.472027  0.000000       0.000000 
1 1 1 24 25 1  o 55.04301 1.132895  30.80046       1.172695  31.52262       1.441765  29.38871       2.015840  56.05568 1.286011  54.03033 1.865470  2.025341       2.265790 
1 1 1 24 25 2  o 16.91010 2.425115  3.017599       0.7975054 3.241788       1.058911  2.723772       1.212266  17.85387 2.965495  15.96633 3.838042  1.887536       4.850229 
1 1 1 24 25 3  o 20.05592 3.250511  4.289717       0.9841658 4.320756       1.067469  4.113810       2.541221  20.64767 2.584962  19.46416 5.965003  1.183514       6.501022 
1 1 1 24 25 4  o 17.31520 2.395444  2.782632       0.7787141 2.054143       0.9363269 4.416863       1.402403  13.88057 3.396008  20.74983 3.379311  -6.869264      4.790888 
1 1 1 24 25 5  f 19.12175 2.542494  3.711929       0.9408256 2.699575       1.229764  5.140717       1.460964  15.84526 3.901381  22.39824 3.261338  -6.552974      5.084987 
1 1 1 24 25 6  o 33.60492 1.447003  11.40599       0.9149668 11.35060       1.117676  11.51853       1.593141  33.55170 1.665602  33.65814 2.366651  -0.1064415     2.894005 
1 1 1 24 25 7  o 19.39911 2.471735  4.046435       0.8847167 4.178405       1.096729  3.800545       1.497035  20.18221 2.717068  18.61600 4.129824  1.566210       4.943471 
1 1 1 24 25 8  o 9.503506 2.791490  0.4307759      0.7833824 0.5458829      0.8959127 0.5696436E-01  1.614511  8.890690 3.477008  10.11632 4.368075  -1.225632      5.582980 
1 1 1 24 25 9  o 20.75830 4.968076  3.958324       1.715280  7.723341       5.275937  3.513330       1.813815  23.95904 8.614416  17.55757 4.951661  6.401470       9.936152 
1 1 1 24 25 10 f 32.56958 4.236573  16.30716       2.088078  7.502992       4.528473  18.68450       2.353167  22.83754 8.003620  42.30163 2.781414  -19.46409      8.473145 
1 1 1 24 25 11 o 27.20235 4.575717  10.06526       2.454061  9.100913       3.367110  11.15796       3.584185  25.65838 6.540564  28.74633 6.400765  -3.087942      9.151435 
1 1 1 24 25 12 o 11.94576 3.897118  -0.5781661     2.193515  1.475950       3.253012  -2.290888      2.970411  13.62011 6.028862  10.27140 4.939931  3.348711       7.794235 
1 1 1 24 26 0  o 21.57563 4.151689  8.328747       0.8915856 8.667661       0.9178714 2.664453       3.752406  29.27667 1.577227  13.87458 8.152204  0.000000       0.000000 
1 1 1 24 26 1  o 31.33843 1.355322  8.846143       0.7052786 8.114632       0.7860853 11.86547       1.597036  28.42836 1.382573  34.24851 2.331540  -5.820152      2.710643 
1 1 1 24 26 2  o 19.85515 2.168460  4.181636       0.8111603 5.369952       1.141755  2.970574       1.152630  23.01512 2.480444  16.69517 3.557565  6.319952       4.336920 
1 1 1 24 26 3  f 43.67294 1.193891  19.00871       1.014435  18.41269       1.283707  19.99985       1.655411  42.80014 1.499653  44.54575 1.858102  -1.745609      2.387782 
1 1 1 24 26 4  o 21.67471 2.758627  5.434818       0.8731952 5.711223       0.9670770 4.214975       2.031612  23.78169 2.033238  19.56772 5.128941  4.213972       5.517254 
1 1 1 24 26 5  o 30.07807 1.551751  9.312449       0.8924268 9.675781       1.122650  8.688704       1.470947  30.95448 1.813388  29.20165 2.518602  1.752838       3.103503 
1 1 1 24 26 6  o 8.925934 2.605000  0.1946579      0.8019288 0.8260376      0.9870571 -1.031319      1.375429  9.943451 3.706054  7.908416 3.661866  2.035035       5.210000 
1 1 1 24 26 7  o 9.074257 2.724322  0.1529443      0.8595969 0.5332912      1.061205  -0.5727906     1.465881  9.379001 3.748798  8.769512 3.954015  0.6094885      5.448645 
1 1 1 24 26 8  o 10.55617 4.500460  0.000000       0.000000  ?              ?         0.2458035      1.675133  ?        ?         10.55617 4.500460  ?              ?        
1 1 1 24 26 9  o 29.16865 4.225246  13.35541       1.858290  5.218562       4.765954  14.81423       2.018009  20.49671 8.018778  37.84060 2.666460  -17.34388      8.450492 
1 1 1 24 26 10 o 20.81252 5.282759  6.133628       2.812713  5.267687       3.927906  7.044986       4.029595  19.57939 7.373994  22.04564 7.566662  -2.466249      10.56552 
1 1 1 24 26 11 o 12.08068 5.759174  0.000000       0.000000  ?              ?         -1.851766      3.819046  ?        ?         12.08068 5.759174  ?              ?        
1 1 1 24 26 12 o 20.74896 4.365646  6.379063       1.986878  5.333370       2.932139  7.266866       2.701724  18.68362 6.450497  22.81431 5.884434  -4.130690      8.731293 
1 1 1 24 27 0  o 34.89544 3.129889  12.90394       0.9480858 12.90186       0.9794747 12.93474       3.775280  35.80225 1.372281  33.98862 6.107510  0.000000       0.000000 
1 1 1 24 27 1  o 27.25667 1.439503  7.273800       0.6555602 7.095514       0.7408240 7.917338       1.407483  26.57825 1.393666  27.93510 2.519201  -1.356852      2.879007 
1 1 1 24 27 2  o 18.95770 2.091178  3.667617       0.7925424 3.526394       1.114368  3.812160       1.127394  18.58311 2.998336  19.33228 2.915833  -0.7491646     4.182356 
1 1 1 24 27 3  o 58.34356 1.123744  34.38922       1.301984  35.45805       1.756707  33.08654       1.939382  59.37849 1.479245  57.30863 1.692051  2.069859       2.247488 
1 1 1 24 27 4  o 26.51464 1.912341  7.458994       0.9040269 7.827013       1.076904  6.580729       1.663625  27.81079 1.936125  25.21848 3.298425  2.592314       3.824682 
1 1 1 24 27 5  o 12.28156 2.867648  1.583641       0.8230816 1.889341       1.005050  0.9610861      1.434262  13.22894 3.671452  11.33417 4.406139  1.894763       5.735296 
1 1 1 24 27 6  o 13.90641 3.043284  2.057637       1.020007  3.066617       1.361770  0.7680163      1.539550  16.65921 4.107680  11.15362 4.491467  5.505593       6.086568 
1 1 1 24 27 7  o 20.64529 4.336288  5.516853       1.584038  0.5032161      5.946006  5.899858       1.643430  17.60252 7.948606  23.68806 3.468899  -6.085537      8.672577 
1 1 1 24 27 8  o 15.95472 4.646541  0.000000       0.000000  ?              ?         2.864506       1.572335  ?        ?         15.95472 4.646541  ?              ?        
1 1 1 24 27 9  o 16.56905 4.882430  2.470680       2.808847  0.1265236      4.349337  4.147866       3.678920  14.82809 6.736240  18.31001 7.069338  -3.481928      9.764859 
1 1 1 24 27 10 o 15.90895 4.427858  2.384164       2.438000  5.728837       3.244380  -1.954452      3.695137  19.86460 6.790593  11.95330 5.684326  7.911301       8.855716 
1 1 1 24 27 11 f 13.43666 6.022923  0.000000       0.000000  ?              ?         1.250690       3.354195  ?        ?         13.43666 6.022923  ?              ?        
1 1 1 24 27 12 o 13.83106 4.168023  2.151508       2.011192  2.577048       3.078945  1.834808       2.656167  14.39237 6.117639  13.26976 5.662522  1.122617       8.336046 
1 1 1 24 28 0  o 15.85385 4.239178  3.180421       0.7857084 3.193121       0.8038192 2.908076       3.722333  17.68807 2.260200  14.01962 8.171537  0.000000       0.000000 
1 1 1 24 28 1  o 32.98664 1.317034  10.63538       0.7086709 10.38626       0.7936799 11.61500       1.573880  32.15684 1.234077  33.81644 2.327094  -1.659599      2.634067 
1 1 1 24 28 2  o 21.63698 1.758338  4.730433       0.7536148 5.741856       1.119685  3.892787       1.018966  23.75370 2.356863  19.52026 2.610021  4.233444       3.516677 
1 1 1 24 28 3  o 12.24640 2.680556  1.589788       0.7264443 1.755760       0.9665441 1.374314       1.101288  12.78128 3.617867  11.71153 3.956331  1.069744       5.361111 
1 1 1 24 28 4  o 20.19055 2.300731  3.825877       0.8494748 3.304765       0.9903609 5.276603       1.652420  17.93983 2.760229  22.44127 3.681655  -4.501436      4.601461 
1 1 1 24 28 5  o 24.03970 2.174092  6.052877       1.031819  6.504757       1.389846  5.497996       1.540122  25.13144 2.765155  22.94795 3.355685  2.183493       4.348184 
1 1 1 24 28 6  o 26.95018 1.985062  7.530205       1.065423  7.833082       1.461578  7.186771       1.556355  27.57800 2.649899  26.32237 2.956336  1.255629       3.970124 
1 1 1 24 28 7  o 16.55654 4.293115  3.004410       1.666324  0.5483446E-01  4.579109  3.454611       1.788977  15.69865 7.037046  17.41442 4.919687  -1.715772      8.586229 
1 1 1 24 28 8  o 17.92171 4.139720  3.412883       2.234969  -2.307384      3.614083  6.955089       2.843982  12.13961 5.713113  23.70381 5.992453  -11.56420      8.279441 
1 1 1 24 28 9  o 13.52344 4.267304  0.4176241      2.381900  -0.8974231     3.660963  1.382905       3.136544  12.86362 5.963157  14.18326 6.105758  -1.319637      8.534608 
1 1 1 24 28 10 o 11.95414 5.611078  -0.9672668     3.432780  -0.9672668     3.432780  ?              ?         11.95414 5.611078  ?        ?         ?              ?        
1 1 1 24 28 11 o 13.53483 4.144674  1.090262       2.234103  -1.749872      3.214742  3.743227       3.107009  10.96780 5.241755  16.10186 6.421627  -5.134066      8.289348 
1 1 1 24 29 0  o 20.38231 4.269797  6.670235       0.8500367 6.838513       0.8728611 3.578192       3.741562  25.92167 1.698560  14.84295 8.368964  0.000000       0.000000 
1 1 1 24 29 1  o 16.19127 2.819392  2.841790       0.9108952 2.341095       1.241171  3.426282       1.341016  14.64906 4.084721  17.73349 3.887280  -3.084426      5.638784 
1 1 1 24 29 2  o 26.59271 1.701514  7.067013       0.8675908 7.738974       1.478263  6.713939       1.071549  27.47035 2.690652  25.71507 2.083504  1.755280       3.403028 
1 1 1 24 29 3  o 28.31686 1.733774  8.183053       0.9652451 8.282483       1.513357  8.114864       1.253260  28.40556 2.663840  28.22816 2.219875  0.1773968      3.467547 
1 1 1 24 29 4  o 15.90659 2.607049  2.787521       0.8552457 1.691964       1.237687  3.788667       1.183155  12.71579 4.194180  19.09738 3.097691  -6.381585      5.214099 
1 1 1 24 29 5  o 15.90252 4.706881  1.420067       1.269269  4.060376       5.616946  1.277990       1.302972  20.09750 8.387660  11.70754 4.273883  8.389959       9.413762 
1 1 1 24 29 6  f 36.96585 4.114477  15.74285       2.378760  15.63789       5.091978  15.77216       2.690377  35.20153 7.460049  38.73016 3.473232  -3.528625      8.228953 
1 1 1 24 29 7  o 21.01354 7.431997  5.801247       3.912621  5.801247       3.912621  ?              ?         21.01354 7.431997  ?        ?         ?              ?        
1 1 1 24 29 8  o 18.79522 4.776568  4.691707       2.345579  3.368821       3.798365  5.507113       2.982101  17.18319 7.002008  20.40725 6.498793  -3.224054      9.553137 
1 1 1 24 29 9  f 14.44204 4.327362  1.408459       2.319213  3.828577       3.234746  -1.151545      3.326920  16.95835 6.612003  11.92573 5.584413  5.032622       8.654724 
1 1 1 24 29 10 o 9.909772 4.737623  -1.977452      2.631499  -1.977452      2.631499  ?              ?         9.909772 4.737623  ?        ?         ?              ?        
1 1 1 24 29 11 f 16.18349 4.487978  3.989962       2.148861  3.269710       3.298402  4.521090       2.832438  15.23554 6.396798  17.13143 6.296727  -1.895896      8.975957 
1 1 1 24 30 0  o 10.03527 4.503253  0.7074916      1.299695  0.5105338      1.392652  2.036860       3.618085  7.537572 4.695565  12.53297 7.685623  0.000000       0.000000 
1 1 1 24 30 1  o 26.91464 1.969581  7.469597       1.059494  7.602099       1.480433  7.330481       1.516937  27.17697 2.723690  26.65232 2.845788  0.5246449      3.939162 
1 1 1 24 30 2  o 16.53245 2.563923  3.082350       0.8113055 2.382798       1.354415  3.473820       1.013191  14.70899 4.321810  18.35592 2.759848  -3.646931      5.127846 
1 1 1 24 30 3  o 14.06431 2.711236  2.053399       0.8286008 3.248497       1.243476  1.098912       1.111274  17.22814 3.714780  10.90048 3.950142  6.327659       5.422472 
1 1 1 24 30 4  o 12.51561 4.120872  -0.2691898     1.213711  0.9703121      4.777358  -0.3547120     1.254884  16.69474 7.358649  8.336481 3.711690  8.358257       8.241745 
1 1 1 24 30 5  o 15.33673 4.499707  1.377036       1.852863  3.057072       4.226994  0.9774533      2.061465  18.08988 7.381490  12.58359 5.148112  5.506289       8.999413 
1 1 1 24 30 6  o 15.00346 4.471046  1.406112       2.085403  2.500450       3.951478  0.9836478      2.455154  16.85322 7.034477  13.15369 5.520613  3.699536       8.942093 
1 1 1 24 30 7  o 13.69437 4.280958  0.6532412      2.234208  0.6226920E-01  3.845343  0.9544108      2.745093  14.04335 6.364045  13.34539 5.727594  0.6979618      8.561915 
1 1 1 24 30 8  o 12.14386 3.938167  -0.3839264     2.158063  0.2151851      3.198130  -0.8847883     2.924161  12.82099 5.807290  11.46674 5.320903  1.354250       7.876334 
1 1 1 24 30 9  f 13.20097 4.085315  1.407063       2.119740  -0.9794312E-01 3.097771  2.732282       2.906859  11.85113 5.490552  14.55080 6.050871  -2.699675      8.170630 
1 1 1 24 30 10 f 12.23960 3.892872  0.6208483      1.987358  0.1395735      2.644026  1.245861       3.013100  11.48200 5.225734  12.99721 5.771439  -1.515207      7.785744 
1 1 1 24 31 0  o 9.010519 6.108929  -0.8310533     3.152385  -0.8310533     3.152385  -0.8310533     3.152385  9.010519 6.108929  9.010519 6.108929  0.000000       0.000000 
1 1 1 24 31 1  o 15.86203 6.815324  1.267665       3.894347  1.267665       3.894347  ?              ?         15.86203 6.815324  ?        ?         ?              ?        
1 1 1 24 31 2  o 15.86778 3.606563  3.097816       1.226376  -1.059492      3.743965  3.597492       1.297986  13.57873 6.190278  18.15683 3.702656  -4.578100      7.213127 
1 1 1 24 31 3  o 14.60699 4.164018  1.583572       1.405223  1.990591       3.863457  1.521516       1.508547  16.59279 6.942647  12.62118 4.599546  3.971607       8.328036 
1 1 1 24 31 4  o 27.26956 4.102648  9.764512       1.822331  6.728501       4.006625  10.55639       2.046233  22.78473 7.546244  31.75440 3.221968  -8.969669      8.205296 
1 1 1 24 31 5  o 11.45113 3.689353  -0.5847430     1.782938  -3.856299      3.693600  0.4091439      2.035828  11.38404 5.483223  11.51822 4.937566  -0.1341810     7.378706 
1 1 1 24 31 6  o 29.04445 3.920857  11.17895       2.051919  7.217620       3.468412  13.31190       2.545077  23.02306 6.951464  35.06583 3.628999  -12.04276      7.841715 
1 1 1 24 31 7  o 16.42402 4.424003  3.429011       2.090977  2.081158       3.159699  4.479186       2.789041  14.72310 6.224922  18.12494 6.287890  -3.401840      8.848006 
1 1 1 24 31 8  o 12.05066 3.803710  0.4850729      1.929640  -1.152965      3.099294  1.521988       2.465883  11.20723 5.279066  12.89409 5.477617  -1.686859      7.607419 
1 1 1 24 31 9  o 15.74183 4.086384  2.901138       1.898521  0.3165979      2.643813  5.652884       2.727994  11.79000 5.313322  19.69367 6.209892  -7.903674      8.172769 
1 1 1 24 32 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 24 32 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 24 32 2  o 13.18731 5.826333  0.4774378E-01  3.018898  0.4774378E-01  3.018898  ?              ?         13.18731 5.826333  ?        ?         ?              ?        
1 1 1 24 32 3  o 14.93695 4.029967  2.026308       1.332651  2.591017       3.405308  1.924181       1.448150  16.47978 6.661834  13.39411 4.536793  3.085664       8.059934 
1 1 1 24 32 4  o 12.08835 3.766011  0.5018939      1.481792  -1.085084      3.634362  0.8182999      1.622800  12.96664 5.984272  11.21005 4.573821  1.756592       7.532021 
1 1 1 24 32 5  o 18.56306 3.990511  4.620739       1.686074  2.332658       3.281787  5.441280       1.965282  15.59816 6.454243  21.52796 4.694620  -5.929801      7.981022 
1 1 1 24 32 6  o 10.07495 3.397132  -1.971575      1.830368  -2.418855      3.068722  -1.724576      2.280425  10.64493 5.095535  9.504975 4.494169  1.139957       6.794264 
1 1 1 24 32 7  o 14.21486 4.049704  2.209438       1.900468  0.2165558      3.004922  3.537998       2.453483  12.27630 5.582891  16.15342 5.867856  -3.877117      8.099408 
1 1 1 24 32 8  o 11.55247 3.644649  -0.1362686     1.798478  -2.037049      2.557840  1.722283       2.529266  9.733428 4.657504  13.37151 5.607273  -3.638080      7.289298 
1 1 1 24 32 9  o 20.13973 3.784335  5.383874       1.869501  1.521630       2.548239  9.885700       2.751153  12.79279 5.505264  27.48666 5.193924  -14.69387      7.568671 
1 1 1 24 33 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 24 33 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 24 33 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 24 33 3  f 16.81267 6.399908  3.338762       2.984294  3.338762       2.984294  ?              ?         16.81267 6.399908  ?        ?         ?              ?        
1 1 1 24 33 4  o 16.37482 3.545400  3.414612       1.214711  2.078699       2.747365  3.739219       1.354272  14.61173 5.954725  18.13792 3.849765  -3.526192      7.090800 
1 1 1 24 33 5  o 15.97561 3.931958  3.282109       1.535941  2.476366       2.803809  3.627576       1.835919  14.90688 6.037116  17.04434 5.039286  -2.137462      7.863915 
1 1 1 24 33 6  o 18.23100 4.109743  4.788280       1.763753  3.505761       2.782950  5.649242       2.280163  15.91473 6.147702  20.54726 5.455795  -4.632524      8.219485 
1 1 1 24 33 7  o 20.75708 3.488245  5.597379       1.779579  1.173658       2.563321  9.713328       2.472544  12.72186 5.498640  28.79230 4.293759  -16.07044      6.976490 
1 1 1 24 33 8  o 18.82706 4.152807  5.154827       1.742316  4.715297       2.498478  5.570910       2.430923  17.90137 5.959079  19.75275 5.785550  -1.851376      8.305614 
1 1 1 24 34 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 24 34 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 24 34 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 24 34 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 24 34 4  o 10.30194 4.882212  -1.858680      2.705114  -1.858680      2.705114  ?              ?         10.30194 4.882212  ?        ?         ?              ?        
1 1 1 24 34 5  o 9.647664 4.608746  -1.689584      2.478001  -1.689584      2.478001  ?              ?         9.647664 4.608746  ?        ?         ?              ?        
1 1 1 24 34 6  f 12.67237 3.770720  1.395949       1.619142  0.7239676      2.690784  1.777373       2.027236  12.36764 5.477704  12.97709 5.183444  -0.6094542     7.541441 
1 1 1 24 34 7  o 17.02906 5.519880  0.000000       0.000000  ?              ?         4.048229       2.144446  ?        ?         17.02906 5.519880  ?              ?        
1 1 1 24 35 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 24 35 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 24 35 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 24 35 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 24 35 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 24 35 5  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 24 35 6  o 11.63041 5.180924  0.6025422      2.447798  0.6025422      2.447798  ?              ?         11.63041 5.180924  ?        ?         ?              ?        
1 1 1 24 36 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 24 36 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 24 36 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 24 36 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 24 36 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 24 37 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 24 37 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 24 37 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 25 0  1  o 71.56762 1.319579  51.34742       1.884933  51.96292       2.716931  50.77625       2.617256  71.97910 1.890192  71.15614 1.841828  0.000000       0.000000 
1 1 1 25 0  2  o 118.2423 2.202940  140.3472       4.695685  140.6337       8.791758  140.2329       5.554258  118.2142 3.726716  118.2705 2.350186  0.000000       0.000000 
1 1 1 25 0  3  o 71.15803 2.003477  51.38219       2.117647  50.36553       5.142149  51.58982       2.323855  70.56835 3.664295  71.74770 1.621304  0.000000       0.000000 
1 1 1 25 0  4  o 93.71693 2.013292  91.41872       3.201530  82.28550       6.385971  94.48491       3.700114  90.33827 3.546348  97.09560 1.907038  0.000000       0.000000 
1 1 1 25 0  5  o 9.029818 4.236770  0.5327007      1.037499  -2.409577      4.663865  0.6858831      1.064164  10.60198 7.266224  7.457653 4.359225  0.000000       0.000000 
1 1 1 25 0  6  o 48.50513 1.394790  23.77221       1.341362  21.29199       1.910838  26.18171       1.883403  45.97012 2.087590  51.04014 1.850331  0.000000       0.000000 
1 1 1 25 0  7  o 53.33289 1.362206  27.80533       1.427873  33.76799       2.261918  23.85506       1.841071  57.96850 1.955870  48.69728 1.896574  0.000000       0.000000 
1 1 1 25 0  8  o 70.06987 1.423720  49.20341       1.982281  48.18320       2.665273  50.46633       2.965424  69.27006 1.927125  70.86967 2.096211  0.000000       0.000000 
1 1 1 25 0  9  o 5.770895 2.802455  -0.9553401     0.9039105 -1.544047      1.121446  0.1363978      1.527173  4.242220 3.053366  7.299570 4.700210  0.000000       0.000000 
1 1 1 25 0  10 o 6.105376 2.878409  -0.2128971     0.8891108 0.1212187      1.066210  -0.9756313     1.610946  6.140972 3.944876  6.069780 4.192721  0.000000       0.000000 
1 1 1 25 0  11 o 7.537037 3.474959  -0.2908813     0.9973755 -0.7188112     1.132891  1.183695       2.102981  5.065946 3.504861  10.00813 6.001442  0.000000       0.000000 
1 1 1 25 0  12 o 51.64557 1.676565  26.87841       1.597113  26.64928       1.923409  27.38719       2.866142  51.41405 1.875959  51.87709 2.779255  0.000000       0.000000 
1 1 1 25 0  13 o 22.75433 3.836416  6.376880       1.243534  6.528912       1.410872  5.847596       2.632474  24.87997 2.902282  20.62868 7.102754  0.000000       0.000000 
1 1 1 25 0  14 o 6.817663 3.335733  -0.4897030     1.176587  0.4540273E-01  1.259765  -4.145167      3.292615  6.425450 4.184858  7.209877 5.195712  0.000000       0.000000 
1 1 1 25 0  15 o 31.53321 4.244061  11.46392       1.621442  11.34411       1.759694  12.13774       4.173224  32.99026 2.702206  30.07616 8.046510  0.000000       0.000000 
1 1 1 25 0  16 o 7.481921 3.654398  -0.4810057     1.364694  -0.7213805     1.545257  0.3710023      2.909231  5.891135 4.081614  9.072707 6.062915  0.000000       0.000000 
1 1 1 25 1  0  o 41.40730 1.282304  17.20196       1.059694  17.20196       1.059694  17.20196       1.059694  41.40730 1.282304  41.40730 1.282304  0.000000       0.000000 
1 1 1 25 1  1  o 49.17276 1.023731  24.20123       0.9962466 24.22933       1.523508  24.18024       1.316799  49.19402 1.548469  49.15151 1.339530  0.4250336E-01  2.047461 
1 1 1 25 1  2  o 36.46439 1.184563  13.44011       0.8281133 13.77243       1.040057  12.86455       1.368762  37.09345 1.401942  35.83533 1.909795  1.258121       2.369126 
1 1 1 25 1  3  o 65.39281 1.053002  42.81585       1.376747  44.12560       1.949809  41.51359       1.944233  66.39128 1.468422  64.39433 1.509631  1.996956       2.106003 
1 1 1 25 1  4  o 56.97190 1.411619  30.47812       1.421831  36.98267       2.876060  28.37422       1.635693  60.71329 2.368559  53.23052 1.536424  7.482769       2.823238 
1 1 1 25 1  5  o 27.55496 1.448585  7.608154       0.7981384 7.405313       1.116567  7.820087       1.141316  27.17938 2.054069  27.93054 2.043133  -0.7511559     2.897170 
1 1 1 25 1  6  o 81.17906 1.176632  66.05531       1.888833  66.27877       2.493533  65.75444       2.893240  81.35107 1.532575  81.00706 1.785795  0.3440170      2.353264 
1 1 1 25 1  7  o 54.25829 1.126045  29.33623       1.187690  30.17858       1.933339  28.82564       1.505203  54.86838 1.761797  53.64819 1.402846  1.220196       2.252089 
1 1 1 25 1  8  o 66.55832 0.9895881 44.28570       1.315349  46.20888       1.925395  42.60266       1.801179  67.90848 1.417640  65.20817 1.381099  2.700310       1.979176 
1 1 1 25 1  9  o 63.53852 1.006765  40.46907       1.279338  40.68546       1.806594  40.25141       1.811931  63.70952 1.417836  63.36752 1.429701  0.3420067      2.013530 
1 1 1 25 1  10 o 6.524101 2.129448  -0.8114271     0.6623875 -0.3580832     0.9231545 -1.292512      0.9509798 7.124393 3.177442  5.923810 2.835853  1.200582       4.258896 
1 1 1 25 1  11 o 29.33006 1.492094  8.698510       0.8542973 8.573540       1.359954  8.779969       1.097974  29.12758 2.334478  29.53254 1.858922  -0.4049587     2.984188 
1 1 1 25 1  12 o 26.42403 1.587364  7.117933       0.8316684 6.153171       1.189616  8.040236       1.163144  24.63515 2.414469  28.21291 2.061369  -3.577755      3.174728 
1 1 1 25 1  13 o 62.26228 1.173416  39.15372       1.459738  39.05743       2.110400  39.24206       2.021248  62.17486 1.697149  62.34971 1.620896  -0.1748505     2.346832 
1 1 1 25 1  14 o 51.53308 2.067329  28.76875       1.771322  25.14136       3.593903  29.93265       2.035760  48.75803 3.685447  54.30814 1.874268  -5.550106      4.134659 
1 1 1 25 1  15 o 30.56325 2.627644  9.746734       1.606187  9.746734       1.606187  ?              ?         30.56325 2.627644  ?        ?         ?              ?        
1 1 1 25 1  16 o 12.97185 3.410742  2.012233       1.178338  2.313880       1.757503  1.765910       1.588175  13.57906 4.963028  12.36464 4.679850  1.214416       6.821484 
1 1 1 25 2  0  f 46.72086 1.256634  21.88428       1.172341  21.88428       1.172341  21.88428       1.172341  46.72086 1.256634  46.72086 1.256634  0.000000       0.000000 
1 1 1 25 2  1  o 20.87443 1.509574  4.359437       0.6296164 4.117684       0.8709162 4.624117       0.9112786 20.26897 2.148397  21.47989 2.121237  -1.210918      3.019148 
1 1 1 25 2  2  f 70.59709 1.022758  50.64670       1.395533  53.10278       1.784265  46.77706       2.239620  72.84506 1.224699  68.34912 1.638368  4.495941       2.045516 
1 1 1 25 2  3  o 84.16801 1.161507  71.01368       1.943485  71.63760       2.615476  70.24443       2.904137  84.58781 1.546012  83.74821 1.733850  0.8395996      2.323013 
1 1 1 25 2  4  o 75.64279 1.153128  57.35766       1.737326  57.86767       2.358176  56.75224       2.569276  76.01655 1.551094  75.26904 1.706728  0.7475128      2.306256 
1 1 1 25 2  5  o 31.09295 1.412147  9.680245       0.8756632 9.563062       1.190965  9.818142       1.291938  30.89079 1.927703  31.29511 2.064121  -0.4043198     2.824294 
1 1 1 25 2  6  o 32.20090 2.824590  8.595099       1.114414  8.166823       1.166324  13.08764       3.777483  28.53980 2.043329  35.86200 5.266693  -7.322203      5.649181 
1 1 1 25 2  7  o 31.17168 1.151544  9.770746       0.7143586 10.86985       1.009063  8.666425       1.011453  32.93893 1.531717  29.40443 1.719899  3.534500       2.303087 
1 1 1 25 2  8  o 79.94693 1.033193  64.02311       1.651539  65.48023       2.370443  62.64856       2.302305  80.82983 1.466317  79.06403 1.455975  1.765800       2.066386 
1 1 1 25 2  9  o 52.16597 0.9836816 27.22998       1.025382  28.79122       1.483051  25.80014       1.419269  53.59679 1.383526  50.73515 1.398704  2.861637       1.967363 
1 1 1 25 2  10 o 6.934996 2.210129  -0.5834219     0.6689312 -0.5603348E-01 0.9298012 -1.149262      0.9631004 7.724196 3.324771  6.145795 2.912832  1.578402       4.420259 
1 1 1 25 2  11 o 27.09011 1.424773  7.361824       0.7696207 7.835471       1.143942  6.970152       1.040248  27.87855 2.051653  26.30167 1.977532  1.576880       2.849546 
1 1 1 25 2  12 o 13.00440 2.772556  1.782263       0.7787949 1.636986       1.186003  1.892394       1.032623  12.67383 4.104707  13.33497 3.728223  -0.6611347     5.545112 
1 1 1 25 2  13 o 24.79868 1.782349  6.323836       0.8756451 5.329259       1.235060  7.329078       1.241664  22.78412 2.710353  26.81324 2.315394  -4.029121      3.564697 
1 1 1 25 2  14 o 18.59361 2.647383  3.791107       0.9487473 3.489694       1.374222  4.065610       1.311441  17.78371 3.965894  19.40351 3.508024  -1.619799      5.294766 
1 1 1 25 2  15 o 12.18865 3.093148  1.536452       0.9609896 1.338118       1.440121  1.695661       1.290281  11.84845 4.464482  12.52885 4.282367  -0.6804018     6.186297 
1 1 1 25 2  16 o 12.01427 3.196985  1.577305       1.068395  0.9924855      1.486834  2.201649       1.536256  10.71377 4.375787  13.31476 4.662117  -2.600992      6.393970 
1 1 1 25 3  0  o 28.79016 4.644440  8.826081       2.500689  8.826081       2.500689  8.826081       2.500689  28.79016 4.644440  28.79016 4.644440  0.000000       0.000000 
1 1 1 25 3  1  o 47.92993 1.058264  23.20757       0.9793712 23.83920       1.242595  22.17171       1.591277  48.80601 1.272994  47.05385 1.690910  1.752155       2.116528 
1 1 1 25 3  2  o 71.53535 1.024630  51.42777       1.416698  52.02800       1.792448  50.42872       2.312487  72.10333 1.242971  70.96736 1.629261  1.135971       2.049261 
1 1 1 25 3  3  o 43.89031 1.182236  19.28340       1.037330  20.09733       1.482274  18.50216       1.452200  44.79828 1.654387  42.98235 1.689298  1.815929       2.364471 
1 1 1 25 3  4  o 18.82004 2.148477  3.713050       0.7671910 4.257085       1.029421  3.033382       1.150610  20.59423 2.499295  17.04585 3.495331  3.548374       4.296954 
1 1 1 25 3  5  o 49.06324 1.188764  24.05662       1.153771  23.74561       1.518744  24.48108       1.774246  48.69476 1.559453  49.43172 1.794643  -0.7369576     2.377528 
1 1 1 25 3  6  o 40.59542 1.161259  15.93733       0.8736501 15.06576       1.040714  18.01737       1.607737  38.79243 1.341388  42.39840 1.895988  -3.605972      2.322519 
1 1 1 25 3  7  o 10.22981 2.694406  0.5808305      0.7177183 0.1714213      0.8714838 1.443864       1.265302  8.032589 3.324999  12.42704 4.240716  -4.394446      5.388811 
1 1 1 25 3  8  o 34.66284 1.375092  12.47436       0.8993666 10.72672       1.488808  13.47857       1.128554  32.65965 2.279277  36.66603 1.538963  -4.006386      2.750184 
1 1 1 25 3  9  o 89.64424 1.119794  80.57706       2.007317  79.32976       2.807150  81.88221       2.871493  88.93545 1.578195  90.35303 1.589041  -1.417580      2.239587 
1 1 1 25 3  10 o 40.38646 1.083653  16.37867       0.8737916 16.47174       1.275288  16.29631       1.199635  40.48951 1.574838  40.28340 1.488994  0.2061119      2.167306 
1 1 1 25 3  11 o 23.26020 2.629656  6.527095       0.9801889 7.508778       1.155884  4.013962       1.849424  27.28337 2.118294  19.23703 4.813855  8.046333       5.259313 
1 1 1 25 3  12 o 12.21993 2.560772  1.456345       0.7570564 0.3192766      1.088969  2.519953       1.053205  9.087225 3.733698  15.35264 3.505670  -6.265410      5.121545 
1 1 1 25 3  13 o 36.35183 2.188081  13.47665       1.233695  14.00006       2.875861  13.35860       1.365745  36.38900 3.951553  36.31466 1.880432  0.7434082E-01  4.376162 
1 1 1 25 3  14 o 27.07157 1.844123  7.594370       0.9906521 6.853500       1.442115  8.256374       1.363200  25.75436 2.799750  28.38878 2.400949  -2.634424      3.688246 
1 1 1 25 3  15 o 14.01500 3.140254  2.215522       0.9821121 2.502821       1.477777  1.988246       1.314371  14.71188 4.556961  13.31812 4.321908  1.393764       6.280509 
1 1 1 25 3  16 o 10.76598 3.470558  0.3331561      1.279917  0.4950236      1.375868  -0.7074432     3.488500  9.616764 4.088665  11.91519 5.609093  -2.298428      6.941117 
1 1 1 25 4  0  o 108.9837 1.604406  118.9264       3.495385  118.9264       3.495385  118.9264       3.495385  108.9837 1.604406  108.9837 1.604406  0.000000       0.000000 
1 1 1 25 4  1  o 115.0415 1.282661  132.6148       2.908584  132.8972       3.806200  132.2185       4.509329  115.2045 1.651932  114.8785 1.962651  0.3259430      2.565322 
1 1 1 25 4  2  o 70.04192 2.109219  55.73130       2.267365  60.32735       2.565058  39.30677       4.848990  77.61880 1.652344  62.46505 3.881362  15.15374       4.218437 
1 1 1 25 4  3  o 14.46683 3.086327  2.376768       0.9150827 2.803834       0.9956611 0.5405473E-01  2.321995  16.43221 3.141833  12.50144 5.313243  3.930763       6.172655 
1 1 1 25 4  4  o 56.23818 1.555722  31.83331       1.460206  31.92739       1.659670  31.51097       3.072096  56.46780 1.469572  56.00856 2.742524  0.4592361      3.111443 
1 1 1 25 4  5  o 31.00289 2.613172  7.045926       0.8339603 6.689829       0.8574919 13.26820       3.584433  25.84355 1.659006  36.16224 4.956044  -10.31868      5.226344 
1 1 1 25 4  6  o 49.08782 2.039679  24.66048       1.201932  24.77263       1.268749  23.67913       3.753195  49.74626 1.275221  48.42937 3.874916  1.316887       4.079358 
1 1 1 25 4  7  o 55.17907 1.214531  30.21875       1.223221  29.79422       1.452682  31.25326       2.267704  54.54546 1.331625  55.81267 2.031532  -1.267204      2.429063 
1 1 1 25 4  8  o 92.91074 1.155064  86.61861       2.140848  86.15545       3.137645  87.02205       2.928406  92.66777 1.692954  93.15372 1.571814  -0.4859467     2.310128 
1 1 1 25 4  9  o 24.25328 1.462992  5.939817       0.7034048 5.688634       1.054611  6.141105       0.9440723 23.77996 2.217436  24.72659 1.909022  -0.9466324     2.925985 
1 1 1 25 4  10 o 28.33718 1.300280  8.071736       0.7301061 8.148621       1.112958  8.013656       0.9673399 28.44370 1.956423  28.23067 1.713279  0.2130337      2.600560 
1 1 1 25 4  11 o 21.31951 1.816846  4.491619       0.7650862 5.520251       1.192160  3.771287       0.9976326 23.34581 2.553264  19.29321 2.585451  4.052599       3.633691 
1 1 1 25 4  12 o 10.82141 3.473634  -1.077585      1.629310  -1.387416      2.491163  -0.8459787     2.153851  10.99784 5.025628  10.64498 4.796622  0.3528576      6.947267 
1 1 1 25 4  13 o 24.25883 1.779621  6.078054       0.8506390 5.660346       1.292104  6.397574       1.130081  23.46128 2.753696  25.05638 2.255076  -1.595102      3.559242 
1 1 1 25 4  14 o 11.90874 2.996524  1.377841       0.9089171 1.028094       1.359843  1.660269       1.221986  11.22919 4.306814  12.58828 4.167490  -1.359081      5.993048 
1 1 1 25 4  15 o 19.31952 2.682268  4.165254       1.014191  4.663420       1.419867  3.646331       1.449145  20.81919 3.409996  17.81986 4.141278  2.999329       5.364537 
1 1 1 25 4  16 o 23.38672 2.177086  5.957193       1.013213  6.824353       1.508032  5.243620       1.367982  24.96438 3.020368  21.80906 3.136270  3.155325       4.354172 
1 1 1 25 5  0  o 37.95735 1.389752  14.47220       1.051940  14.47220       1.051940  14.47220       1.051940  37.95735 1.389752  37.95735 1.389752  0.000000       0.000000 
1 1 1 25 5  1  o 46.76619 1.271200  22.13104       1.173153  20.26348       1.764601  23.61032       1.570489  44.97284 1.961853  48.55953 1.617076  -3.586693      2.542400 
1 1 1 25 5  2  o 54.74090 1.022541  30.45602       1.077174  31.81559       1.367288  28.23157       1.748919  56.38453 1.212467  53.09728 1.646901  3.287247       2.045082 
1 1 1 25 5  3  o 41.85316 1.082165  17.61003       0.8580496 17.76107       1.058367  17.32035       1.465697  42.12509 1.256220  41.58122 1.762451  0.5438652      2.164329 
1 1 1 25 5  4  o 25.91613 2.766811  7.502714       1.072868  5.939692       2.352152  7.913322       1.205582  23.73994 5.100661  28.09232 2.145750  -4.352373      5.533623 
1 1 1 25 5  5  o 36.60176 1.403774  13.42623       1.026775  14.18053       1.465026  12.69802       1.439468  37.61358 1.947470  35.58994 2.022297  2.023647       2.807547 
1 1 1 25 5  6  o 10.05658 2.845539  0.2496063      0.9280382 1.157610       1.304264  -0.6815397     1.320780  11.79255 4.278828  8.320620 3.752333  3.471926       5.691078 
1 1 1 25 5  7  o 57.00183 1.228878  32.36142       1.283386  32.05441       1.530030  33.09013       2.357245  56.57557 1.352200  57.42809 2.052345  -0.8525162     2.457756 
1 1 1 25 5  8  o 56.85675 1.113058  32.51506       1.243870  32.93446       1.621653  31.91565       1.938695  57.31964 1.414570  56.39386 1.718889  0.9257813      2.226115 
1 1 1 25 5  9  o 68.65199 1.011202  47.19670       1.387246  48.56772       2.012807  45.95620       1.914598  69.59856 1.446012  67.70544 1.413918  1.893120       2.022403 
1 1 1 25 5  10 o 46.28823 1.043080  21.56273       0.9612625 20.91630       1.416576  22.11444       1.308686  45.63385 1.552111  46.94260 1.393921  -1.308746      2.086160 
1 1 1 25 5  11 o 58.74722 1.072750  34.67603       1.260003  34.56117       1.803647  34.78552       1.760948  58.64846 1.537676  58.84597 1.496235  -0.1975021     2.145499 
1 1 1 25 5  12 o 32.90304 1.391686  10.63434       0.9003012 12.63509       1.444691  9.364009       1.151164  35.34990 2.043417  30.45619 1.889869  4.893709       2.783371 
1 1 1 25 5  13 o 18.75132 2.587368  3.769651       0.9448893 5.106503       1.378177  2.583862       1.297977  22.19156 3.105182  15.31108 4.139533  6.880481       5.174736 
1 1 1 25 5  14 o 38.15010 1.497519  14.89718       1.130550  14.38284       1.710581  15.29610       1.506475  37.50508 2.280466  38.79511 1.941579  -1.290024      2.995038 
1 1 1 25 5  15 o 7.819788 2.543686  -0.8452594     0.9287149 -0.2314824     1.326254  -1.435807      1.300915  8.607642 3.824792  7.031935 3.354447  1.575707       5.087371 
1 1 1 25 5  16 o 19.66784 2.766130  4.717031       1.052674  3.058597       1.549914  6.137118       1.434220  15.61019 4.633597  23.72549 3.022530  -8.115306      5.532260 
1 1 1 25 6  0  o 47.79235 1.231768  22.89505       1.175648  22.89505       1.175648  22.89505       1.175648  47.79235 1.231768  47.79235 1.231768  0.000000       0.000000 
1 1 1 25 6  1  o 72.76184 1.022427  52.94701       1.424001  52.82294       1.772252  53.17303       2.392046  72.65256 1.219676  72.87112 1.641285  -0.2185593     2.044854 
1 1 1 25 6  2  o 34.17160 1.200451  11.68474       0.7840719 11.66080       0.9742094 11.72878       1.321083  34.12956 1.427222  34.21363 1.930638  -0.8407593E-01 2.400901 
1 1 1 25 6  3  o 26.97673 1.794204  7.309718       0.9654600 8.004506       1.376858  6.637651       1.354158  28.24257 2.437559  25.71088 2.633434  2.531694       3.588407 
1 1 1 25 6  4  o 30.24799 1.422034  9.147061       0.8448565 9.046134       1.093156  9.296771       1.331371  30.04781 1.819027  30.44818 2.186291  -0.4003773     2.844069 
1 1 1 25 6  5  o 56.80725 1.091061  32.28590       1.161475  32.22481       1.413468  32.41293       2.038065  56.73933 1.245580  56.87518 1.791700  -0.1358528     2.182123 
1 1 1 25 6  6  o 57.43344 1.094505  32.71957       1.152526  32.24975       1.373097  33.83984       2.120281  56.76062 1.209551  58.10627 1.824486  -1.345646      2.189009 
1 1 1 25 6  7  o 47.38653 1.194775  22.35985       1.038639  22.14280       1.239381  22.87187       1.903585  47.02374 1.317824  47.74931 1.993311  -0.7255669     2.389550 
1 1 1 25 6  8  o 34.28633 1.339686  11.84187       0.8847349 11.67884       1.457926  11.93690       1.113126  34.07822 2.139087  34.49444 1.613486  -0.4162178     2.679371 
1 1 1 25 6  9  o 73.14302 1.053474  53.66874       1.540834  52.89376       2.187503  54.43188       2.170731  72.61646 1.506203  73.66959 1.473288  -1.053139      2.106947 
1 1 1 25 6  10 o 37.19643 1.161908  13.62672       0.8449316 15.17808       1.374457  12.68432       1.071255  38.85016 1.768920  35.54271 1.506996  3.307446       2.323815 
1 1 1 25 6  11 o 13.37352 3.395091  1.092756       0.9151755 2.946377       2.273470  0.7343057      0.9997548 16.92801 5.684422  9.819027 3.714016  7.108978       6.790182 
1 1 1 25 6  12 o 9.846695 2.722242  0.6113938      0.7980676 0.1103955      1.202341  1.005962       1.067015  9.026814 3.829398  10.66658 3.870159  -1.639761      5.444485 
1 1 1 25 6  13 o 32.12206 1.504009  10.47730       0.9395386 10.60851       1.520420  10.39625       1.195007  32.21957 2.359467  32.02454 1.865768  0.1950340      3.008018 
1 1 1 25 6  14 o 13.97582 3.131818  2.130737       0.9812675 2.050015       1.391203  2.210655       1.384267  13.76396 4.444439  14.18769 4.413625  -0.4237204     6.263636 
1 1 1 25 6  15 o 20.12043 2.522266  4.471398       0.9869052 4.536418       1.334322  4.392870       1.466398  20.54691 3.247015  19.69395 3.860597  0.8529606      5.044533 
1 1 1 25 6  16 o 42.06388 2.545000  18.77150       2.141051  18.77150       2.141051  ?              ?         42.06388 2.545000  ?        ?         ?              ?        
1 1 1 25 7  0  o 82.94828 1.360548  68.89232       2.255745  68.89232       2.255745  68.89232       2.255745  82.94828 1.360548  82.94828 1.360548  0.000000       0.000000 
1 1 1 25 7  1  o 85.91437 1.148524  74.09943       1.961319  75.70625       2.647534  72.14506       2.919869  86.95642 1.522334  84.87231 1.720154  2.084106       2.297048 
1 1 1 25 7  2  f 69.75668 1.117367  48.86246       1.553201  50.62521       2.131937  46.86852       2.267436  71.10607 1.499124  68.40730 1.657306  2.698769       2.234734 
1 1 1 25 7  3  o 42.76608 1.119151  18.69947       0.9023832 19.54288       1.118858  17.12984       1.526347  44.18612 1.266074  41.34603 1.845821  2.840092       2.238302 
1 1 1 25 7  4  o 51.17724 1.145840  26.11333       1.153349  25.60127       1.493802  26.86912       1.814829  50.56548 1.477096  51.78901 1.752137  -1.223526      2.291680 
1 1 1 25 7  5  o 9.159611 2.546228  -0.1247812E-01 0.6555604 -0.4933237     0.7642089 1.327167       1.275570  6.166097 2.807169  12.15312 4.248872  -5.987028      5.092456 
1 1 1 25 7  6  o 38.44411 1.198989  14.70947       0.8407222 14.56622       0.9989230 15.05736       1.556729  38.14173 1.309489  38.74649 2.008865  -0.6047592     2.397978 
1 1 1 25 7  7  o 32.05195 1.426396  10.17374       0.8378279 9.978813       0.9967894 10.64294       1.546463  31.55659 1.579368  32.54732 2.375715  -0.9907303     2.852793 
1 1 1 25 7  8  o 78.61172 1.234164  62.11431       1.899362  62.44830       2.451150  61.61238       3.004840  78.90714 1.553187  78.31632 1.918400  0.5908127      2.468329 
1 1 1 25 7  9  o 9.495636 2.791449  0.2221363      0.8823047 -0.1691105     1.318744  0.5391911      1.187141  9.040231 3.926143  9.951041 3.969150  -0.9108105     5.582899 
1 1 1 25 7  10 o 33.20241 1.765792  10.76190       0.9532881 11.82522       2.128924  10.49522       1.066146  34.08804 3.122685  32.31678 1.649524  1.771267       3.531585 
1 1 1 25 7  11 o 29.17218 1.394709  8.479237       0.7998493 9.136326       1.271654  8.049114       1.028853  30.07729 2.113977  28.26707 1.819878  1.810221       2.789419 
1 1 1 25 7  12 o 16.64070 2.446764  2.915968       0.7573693 3.146150       1.289822  2.794838       0.9356595 17.02858 3.873493  16.25282 2.990430  0.7757587      4.893528 
1 1 1 25 7  13 o 12.10853 2.806519  1.532352       0.7848595 1.366443       1.199738  1.656477       1.037724  11.77722 4.120336  12.43985 3.811695  -0.6626320     5.613037 
1 1 1 25 7  14 f 20.18939 3.755703  4.252584       1.202181  4.084602       1.296569  5.281929       3.209557  19.72302 3.286944  20.65576 6.754052  -0.9327393     7.511406 
1 1 1 25 7  15 f 8.675791 2.697100  -0.7483458     0.9898476 -2.208973      1.355849  0.9186019      1.448447  6.502438 3.173867  10.84914 4.361646  -4.346706      5.394199 
1 1 1 25 7  16 o 22.43338 3.515273  7.315800       1.443058  8.341045       1.663635  4.200231       2.900099  27.73729 2.998914  17.12947 6.358858  10.60781       7.030545 
1 1 1 25 8  0  o 59.07463 1.275084  34.96262       1.504940  34.96262       1.504940  34.96262       1.504940  59.07463 1.275084  59.07463 1.275084  0.000000       0.000000 
1 1 1 25 8  1  o 67.98355 1.345196  44.64820       1.741318  51.68438       3.047912  41.23874       2.121667  71.79968 2.122510  64.16741 1.653228  7.632271       2.690393 
1 1 1 25 8  2  o 37.98106 1.103655  14.38252       0.7889659 14.25883       0.9625728 14.63572       1.377204  37.74252 1.275183  38.21959 1.801700  -0.4770622     2.207309 
1 1 1 25 8  3  o 70.54774 1.163891  48.87725       1.532591  47.23575       1.844781  52.53399       2.753420  68.69193 1.342793  72.40355 1.901440  -3.711624      2.327781 
1 1 1 25 8  4  o 22.73940 1.673823  5.219191       0.6765354 5.256348       0.7938568 5.120608       1.293086  22.90595 1.732862  22.57286 2.864249  0.3330879      3.347646 
1 1 1 25 8  5  o 59.50079 1.087658  35.72300       1.210695  36.22392       1.477084  34.69752       2.113414  60.15742 1.227682  58.84415 1.795773  1.313271       2.175317 
1 1 1 25 8  6  f 66.07677 1.110331  43.48231       1.376223  42.99420       1.672595  44.50543       2.421558  65.52788 1.276247  66.62566 1.817286  -1.097778      2.220661 
1 1 1 25 8  7  o 76.68190 1.191493  58.75813       1.748866  58.27536       2.173600  59.64441       2.945085  76.26573 1.425017  77.09806 1.909961  -0.8323288     2.382986 
1 1 1 25 8  8  o 40.09862 1.349119  15.89765       1.017329  15.43166       1.234413  16.88428       1.796173  39.22485 1.573509  40.97239 2.191931  -1.747536      2.698239 
1 1 1 25 8  9  o 36.66961 1.474209  12.91134       0.9358959 14.83123       1.932376  12.32298       1.069731  38.30454 2.522386  35.03469 1.526675  3.269852       2.948417 
1 1 1 25 8  10 o 21.81187 1.969479  4.377941       0.8013337 6.137427       1.500944  3.676488       0.9477001 24.55971 3.055704  19.06404 2.485570  5.495674       3.938957 
1 1 1 25 8  11 o 32.64728 2.292163  10.90300       1.110909  10.92563       2.718661  10.89847       1.217164  32.40997 4.194175  32.88460 1.850660  -0.4746323     4.584326 
1 1 1 25 8  12 o 17.57122 2.317413  3.214228       0.7418411 3.370255       1.325163  3.143014       0.8952729 17.60449 3.868711  17.53795 2.552387  0.6653404E-01  4.634825 
1 1 1 25 8  13 o 29.12794 1.588404  8.725212       0.9150620 8.166658       1.373311  9.171215       1.227172  28.23180 2.432205  30.02409 2.043645  -1.792292      3.176808 
1 1 1 25 8  14 o 13.17830 2.973897  1.808487       0.9170929 1.088225       1.262573  2.612947       1.334330  11.10945 4.181371  15.24716 4.229940  -4.137707      5.947794 
1 1 1 25 8  15 o 18.93580 3.041246  4.548564       1.149615  2.822248       1.883717  5.573150       1.451208  15.17824 5.174280  22.69337 3.197428  -7.515128      6.082492 
1 1 1 25 8  16 o 11.41356 3.360620  0.7231968      1.458158  2.109849       1.667421  -3.784486      3.006340  13.30064 4.836811  9.526483 4.666939  3.774155       6.721240 
1 1 1 25 9  0  o 6.437398 3.911210  0.4092841      0.9185264 0.4092841      0.9185264 0.4092841      0.9185264 6.437398 3.911210  6.437398 3.911210  0.000000       0.000000 
1 1 1 25 9  1  o 59.17889 1.050271  34.91574       1.162501  34.64212       1.410152  35.49614       2.053756  58.83223 1.198452  59.52555 1.725105  -0.6933250     2.100541 
1 1 1 25 9  2  o 39.01560 1.111151  14.89232       0.8169635 14.23958       0.9901843 16.28405       1.445845  37.71611 1.312681  40.31509 1.793181  -2.598984      2.222303 
1 1 1 25 9  3  o 24.82969 1.522129  6.161747       0.6890776 6.133158       0.8195693 6.230702       1.272824  24.74541 1.656003  24.91397 2.554439  -0.1685562     3.044257 
1 1 1 25 9  4  o 71.99933 1.165549  51.27442       1.512482  50.44382       1.779704  53.43423       2.869850  70.98869 1.253513  73.00996 1.965382  -2.021271      2.331099 
1 1 1 25 9  5  o 79.28600 1.128506  62.88714       1.674488  62.73841       2.035075  63.19892       2.946431  79.16442 1.285347  79.40759 1.855258  -0.2431641     2.257011 
1 1 1 25 9  6  o 48.83862 1.109245  24.16720       1.008177  24.65136       1.226300  23.15751       1.770900  49.61996 1.235693  48.05729 1.842489  1.562664       2.218491 
1 1 1 25 9  7  o 19.72738 2.196852  4.064831       0.7749788 4.181450       0.9376369 3.813404       1.376755  20.38920 2.299347  19.06556 3.744013  1.323639       4.393703 
1 1 1 25 9  8  o 38.81972 1.602739  15.35298       1.225195  16.56227       1.638762  13.82038       1.844868  40.59916 2.018221  37.04027 2.490355  3.558891       3.205477 
1 1 1 25 9  9  o 15.26094 2.203877  2.208695       0.6564157 3.748230       1.085748  1.321814       0.8240752 19.21580 2.825142  11.30608 3.383322  7.909723       4.407754 
1 1 1 25 9  10 o 18.40798 3.839908  4.174879       1.266079  4.638498       1.313058  -1.958490      4.775875  21.34358 3.076003  15.47237 7.036887  5.871214       7.679816 
1 1 1 25 9  11 o 16.26553 2.479024  3.163564       0.7513310 1.722231       1.347012  3.814497       0.9052272 13.12057 4.375494  19.41049 2.331799  -6.289916      4.958047 
1 1 1 25 9  12 o 6.263456 2.123339  -1.416141      0.7546448 -2.390471      1.299092  -0.9199024     0.9271118 6.300937 3.082325  6.225976 2.921225  0.7496119E-01  4.246678 
1 1 1 25 9  13 o 31.14148 1.508751  9.944156       0.9159071 9.609303       1.454493  10.16419       1.179030  30.63414 2.373973  31.64881 1.862676  -1.014671      3.017501 
1 1 1 25 9  14 o 17.90515 2.368067  3.312161       0.8148256 1.975705       1.057755  5.262741       1.277878  13.34856 3.786740  22.46174 2.844567  -9.113173      4.736134 
1 1 1 25 9  15 o 25.37033 4.053870  9.169078       1.726583  9.745651       1.920373  6.737054       3.944049  29.99725 3.200916  20.74341 7.449133  9.253839       8.107740 
1 1 1 25 9  16 o 15.32057 3.907725  3.100811       1.451660  3.097737       1.692327  3.109370       2.824236  15.46730 4.892641  15.17384 6.094532  0.2934656      7.815450 
1 1 1 25 10 0  f 30.45768 5.388314  10.09265       2.995990  10.09265       2.995990  10.09265       2.995990  30.45768 5.388314  30.45768 5.388314  0.000000       0.000000 
1 1 1 25 10 1  o 94.94543 1.213315  89.94965       2.276186  88.10426       2.981405  92.52832       3.524301  93.79421 1.589333  96.09666 1.833727  -2.302444      2.426631 
1 1 1 25 10 2  o 81.91246 1.158564  67.28552       1.847371  67.57152       2.358897  66.83189       2.970853  82.15267 1.435679  81.67224 1.818765  0.4804306      2.317128 
1 1 1 25 10 3  o 10.52002 2.683863  0.9355989      0.6441820 0.9904488      0.7303845 0.7435078      1.366840  10.04123 3.218112  10.99882 4.296073  -0.9575891     5.367727 
1 1 1 25 10 4  o 75.61137 1.135721  58.25777       1.500351  59.34896       1.748864  55.21579       2.920013  77.00671 1.135527  74.21605 1.967238  2.790657       2.271442 
1 1 1 25 10 5  o 23.10256 1.721702  5.325976       0.6936554 5.290340       0.8026456 5.431117       1.378683  22.97510 1.746773  23.23003 2.967460  -0.2549248     3.443404 
1 1 1 25 10 6  o 17.51488 2.221980  3.096842       0.6928629 3.021294       0.8213103 3.283317       1.290340  17.34312 2.367827  17.68663 3.760609  -0.3435078     4.443960 
1 1 1 25 10 7  o 11.73288 2.831082  1.195748       0.8925425 2.068444       1.135581  -0.2146765     1.443650  14.04136 3.904450  9.424392 4.100654  4.616969       5.662163 
1 1 1 25 10 8  o 46.32446 1.253307  21.38000       1.074081  21.11881       1.289481  21.97184       1.941090  45.89923 1.404687  46.74968 2.076046  -0.8504448     2.506614 
1 1 1 25 10 9  o 29.70683 4.072057  11.64440       1.152469  11.97463       1.192803  7.007843       4.469521  34.50644 1.728378  24.90723 7.958599  9.599201       8.144114 
1 1 1 25 10 10 o 37.83783 1.222007  14.19090       0.8944386 15.20804       1.487121  13.61440       1.119580  38.86018 1.913426  36.81549 1.520528  2.044689       2.444014 
1 1 1 25 10 11 o 38.73936 1.835655  15.55155       1.274273  15.96922       1.511882  14.52711       2.367807  39.79472 1.899601  37.68400 3.141662  2.110722       3.671311 
1 1 1 25 10 12 o 21.26240 3.667971  6.922069       0.8975817 -0.5359094     4.761346  7.196874       0.9139687 15.83376 7.133349  26.69104 1.712126  -10.85728      7.335942 
1 1 1 25 10 13 o 18.69690 2.274921  3.486268       0.8100360 4.747339       1.353703  2.782854       1.011018  21.33394 3.172651  16.05986 3.261188  5.274080       4.549842 
1 1 1 25 10 14 o 14.37827 3.280319  2.031945       1.042583  3.431008       1.825949  1.355186       1.269952  17.06084 5.019700  11.69570 4.224286  5.365140       6.560638 
1 1 1 25 10 15 o 13.91682 3.932679  2.076797       1.595983  2.559317       1.781313  0.1131842      3.593443  14.57994 5.028297  13.25370 6.048147  1.326247       7.865358 
1 1 1 25 10 16 o 13.18905 3.908591  1.002679       1.462585  0.9686898E-01  1.647849  4.365223       3.174921  9.625004 4.271799  16.75310 6.546761  -7.128096      7.817182 
1 1 1 25 11 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 25 11 1  o 31.59147 1.362839  9.698291       0.7955815 9.242829       0.9469073 10.79159       1.467069  30.38041 1.558418  32.80253 2.236213  -2.422117      2.725677 
1 1 1 25 11 2  o 50.00742 1.071854  25.02897       0.9960582 25.00636       1.203435  25.07813       1.774869  49.98442 1.203810  50.03041 1.773790  -0.4598618E-01 2.143709 
1 1 1 25 11 3  o 57.21120 1.163888  32.94571       1.299064  33.53052       1.671044  32.05244       2.065250  57.86729 1.443859  56.55510 1.825874  1.312191       2.327777 
1 1 1 25 11 4  o 42.57130 1.217412  18.00340       0.8924964 17.85572       1.025694  18.46378       1.811052  42.23565 1.214251  42.90696 2.110441  -0.6713066     2.434824 
1 1 1 25 11 5  o 77.73518 1.269442  61.40040       1.922388  64.61104       2.492022  56.68189       3.021057  80.30393 1.551619  75.16643 2.009579  5.137505       2.538883 
1 1 1 25 11 6  o 46.75643 1.321244  21.60431       1.220584  19.97292       1.585124  23.98063       1.913096  44.62744 1.775952  48.88542 1.956715  -4.257977      2.642487 
1 1 1 25 11 7  o 98.67939 1.272117  98.12956       2.364293  98.86612       2.898499  96.66505       4.087070  99.30162 1.459442  98.05716 2.084024  1.244461       2.544234 
1 1 1 25 11 8  o 24.88559 3.955184  8.082773       1.077386  8.363915       1.114666  4.089418       4.200988  28.84443 1.932203  20.92675 7.670757  7.917686       7.910368 
1 1 1 25 11 9  f 65.13885 1.320698  42.14141       1.563782  41.38397       1.850393  44.03429       2.925170  64.21040 1.440883  66.06731 2.213781  -1.856903      2.641395 
1 1 1 25 11 10 o 40.16303 1.178913  15.55060       0.9158082 18.85620       1.552283  13.78572       1.134238  43.28409 1.793133  37.04197 1.531018  6.242123       2.357826 
1 1 1 25 11 11 o 36.49733 1.247995  13.19058       0.8682471 14.19007       1.494464  12.68133       1.066746  37.48386 1.993477  35.51080 1.502003  1.973061       2.495989 
1 1 1 25 11 12 o 20.67239 2.221780  4.604363       0.7945869 4.210848       1.470876  4.766529       0.9442194 19.69808 3.871506  21.64671 2.180977  -1.948629      4.443559 
1 1 1 25 11 13 o 30.22118 2.390477  8.280480       1.000727  11.55278       2.861181  7.824377       1.068195  32.68740 4.376581  27.75495 1.924333  4.932447       4.780953 
1 1 1 25 11 14 o 20.99204 3.490613  5.442758       1.378659  5.896387       1.632082  4.312717       2.575958  23.43474 3.482185  18.54935 6.050777  4.885389       6.981226 
1 1 1 25 11 15 o 13.67858 4.037388  1.768587       1.598479  1.585077       1.805726  2.433201       3.436426  12.43739 4.915812  14.91977 6.405997  -2.482379      8.074777 
1 1 1 25 11 16 o 9.763479 3.263825  -1.160654      1.644017  -0.2141873     1.929986  -3.663557      3.138510  9.839866 4.474705  9.687092 4.752602  0.1527739      6.527649 
1 1 1 25 12 0  o 20.33738 4.689017  5.459692       1.205204  5.537035       1.267646  4.732152       3.887942  22.99639 2.826541  17.67838 8.941935  0.000000       0.000000 
1 1 1 25 12 1  o 59.58237 1.086868  36.24623       1.253596  38.71162       1.616533  32.52687       1.985529  62.18607 1.299755  56.97867 1.742344  5.207394       2.173735 
1 1 1 25 12 2  o 68.31522 1.126971  46.76035       1.503350  46.81676       1.928523  46.67299       2.400139  68.37967 1.410158  68.25076 1.758325  0.1289139      2.253941 
1 1 1 25 12 3  o 40.71685 1.162454  16.59732       0.8608444 16.58330       1.022978  16.63136       1.593434  40.70202 1.256668  40.73169 1.956013  -0.2967072E-01 2.324908 
1 1 1 25 12 4  o 88.05573 1.220321  77.93198       1.832851  78.13773       2.102606  77.28087       3.740268  88.34927 1.189939  87.76219 2.130911  0.5870819      2.440643 
1 1 1 25 12 5  o 51.86774 1.175943  26.88405       0.9871161 26.82977       1.107542  27.09374       2.176769  51.77402 1.069592  51.96148 2.094599  -0.1874580     2.351887 
1 1 1 25 12 6  o 33.57825 1.357544  11.46448       0.8176778 11.65157       0.9672199 10.99584       1.530802  34.09589 1.418382  33.06062 2.315144  1.035275       2.715087 
1 1 1 25 12 7  o 21.88224 4.071867  4.719262       0.9426504 4.717376       0.9656227 4.757477       4.347465  21.65583 2.229475  22.10865 7.832615  -0.4528179     8.143735 
1 1 1 25 12 8  o 32.40964 1.566570  10.00868       0.9406708 9.144681       1.114449  12.14939       1.754209  30.15234 1.848031  34.66694 2.530089  -4.514597      3.133141 
1 1 1 25 12 9  o 15.75513 3.053153  2.542328       0.9371430 2.354078       1.128689  2.960139       1.681497  14.86489 3.785392  16.64536 4.791428  -1.780469      6.106306 
1 1 1 25 12 10 f 16.03800 3.071131  2.887518       1.022413  3.426194       1.282039  1.946353       1.694611  17.93090 3.701210  14.14509 4.901881  3.785802       6.142263 
1 1 1 25 12 11 o 24.28526 1.689009  5.613835       0.7740877 7.164480       1.400583  4.931840       0.9288450 26.50250 2.642361  22.06803 2.104504  4.434471       3.378018 
1 1 1 25 12 12 o 10.73716 2.682708  1.136876       0.7167166 0.1325323      1.458735  1.456481       0.8228900 9.808232 4.191215  11.66609 3.349838  -1.857853      5.365417 
1 1 1 25 12 13 o 15.14479 4.744957  0.7955832      0.9297950 4.507587       6.260323  0.7118542      0.9402229 20.83282 8.782841  9.456753 3.594466  11.37607       9.489915 
1 1 1 25 12 14 o 12.49802 3.663771  1.215595       1.330375  1.614995       1.446526  -0.9760613     3.388507  12.48223 4.508399  12.51380 5.776436  -0.3156948E-01 7.327543 
1 1 1 25 12 15 o 14.05591 4.080726  1.969976       1.540927  1.413888       1.728563  4.122324       3.400709  11.81088 4.757934  16.30094 6.631090  -4.490061      8.161451 
1 1 1 25 13 0  o 61.37883 2.412923  38.43726       2.805417  39.11448       3.498515  37.21739       4.695457  62.27271 2.821464  60.48494 3.915117  0.000000       0.000000 
1 1 1 25 13 1  o 42.85445 1.222957  18.39199       1.041647  18.32902       1.396160  18.47105       1.564372  42.77621 1.631935  42.93268 1.821890  -0.1564751     2.445914 
1 1 1 25 13 2  o 55.84981 1.072154  31.41222       1.094850  31.67242       1.309026  30.80640       1.997382  56.25382 1.163499  55.44580 1.801202  0.8080139      2.144309 
1 1 1 25 13 3  o 29.24759 1.388617  8.837384       0.7080249 9.128477       0.8276397 8.042967       1.367254  30.19334 1.370567  28.30184 2.415486  1.891499       2.777233 
1 1 1 25 13 4  o 56.91104 1.099482  32.62925       1.131569  32.87206       1.342276  32.03279       2.103765  57.30275 1.171214  56.51933 1.861102  0.7834244      2.198964 
1 1 1 25 13 5  o 45.11230 2.579100  18.92944       1.208994  18.66253       1.251868  22.62716       4.659489  43.16030 1.450254  47.06430 4.950131  -3.903996      5.158201 
1 1 1 25 13 6  o 40.22968 5.200470  20.82880       1.143194  20.98330       1.156047  13.99636       7.687925  45.76242 1.263096  34.69693 10.32396  11.06549       10.40094 
1 1 1 25 13 7  o 86.41318 1.229409  74.46361       1.991884  73.56824       2.419560  76.34649       3.508752  85.66688 1.412191  87.15947 2.012835  -1.492592      2.458818 
1 1 1 25 13 8  o 16.05969 2.586643  3.215050       0.8384610 4.185600       1.005213  0.9956846      1.520070  20.33947 2.471088  11.77991 4.544954  8.559560       5.173286 
1 1 1 25 13 9  o 33.29820 1.654439  11.42456       1.048279  11.98450       1.314909  10.44803       1.736477  34.49825 1.905763  32.09816 2.704948  2.400093       3.308878 
1 1 1 25 13 10 o 30.92804 1.963697  9.737494       1.164101  9.746679       1.453654  9.721069       1.943672  31.02565 2.342664  30.83043 3.152198  0.1952209      3.927395 
1 1 1 25 13 11 o 21.25982 1.960888  4.342525       0.8037673 5.834101       1.379849  3.576496       0.9888529 23.82409 2.895912  18.69555 2.644622  5.128546       3.921776 
1 1 1 25 13 12 o 37.82069 1.282498  14.86387       0.9143995 13.32093       1.534233  15.71389       1.138749  36.16769 2.120999  39.47368 1.442415  -3.305992      2.564995 
1 1 1 25 13 13 o 27.05902 4.153465  9.352302       1.577195  9.661796       1.694491  7.346129       4.314164  30.55587 2.772775  23.56218 7.830504  6.993696       8.306930 
1 1 1 25 13 14 o 16.34433 3.926842  3.401702       1.489835  3.816873       1.653016  1.604854       3.438895  17.93321 4.589509  14.75545 6.373128  3.177761       7.853685 
1 1 1 25 13 15 o 13.99334 3.933672  2.313391       1.547476  2.448352       1.773364  1.882554       3.168483  14.02544 4.999120  13.96123 6.074857  0.6421661E-01  7.867343 
1 1 1 25 14 0  o 88.30827 1.921800  79.36342       2.884218  80.27264       3.315550  76.53504       5.847766  89.48714 1.854303  87.12942 3.366723  0.000000       0.000000 
1 1 1 25 14 1  o 50.26441 1.782158  27.13815       1.244119  27.89527       1.352181  22.96123       3.176019  52.78706 1.280788  47.74177 3.326248  5.045288       3.564315 
1 1 1 25 14 2  o 75.98529 1.516616  61.31069       1.823013  63.68739       2.052572  52.43254       3.967088  79.75671 1.286771  72.21387 2.746764  7.542839       3.033231 
1 1 1 25 14 3  o 24.47176 3.791754  6.517827       0.7517478 6.551082       0.7660917 5.654610       3.903073  25.57221 1.497899  23.37130 7.434103  2.200907       7.583507 
1 1 1 25 14 4  o 46.56660 1.267509  22.14863       1.080700  22.79400       1.300799  20.71065       1.941695  47.70747 1.363308  45.42573 2.137220  2.281742       2.535018 
1 1 1 25 14 5  o 54.09989 1.134069  30.22238       1.041305  31.04753       1.199778  27.70309       2.096390  55.68388 1.077312  52.51589 1.995958  3.167992       2.268138 
1 1 1 25 14 6  o 53.45601 1.193242  28.10066       1.074498  27.62567       1.220133  29.74171       2.267899  52.51764 1.161642  54.39437 2.084682  -1.876736      2.386484 
1 1 1 25 14 7  o 12.74022 3.014435  1.558559       0.8667454 1.542255       1.055629  1.592293       1.518401  12.32006 3.858609  13.16038 4.632322  -0.8403120     6.028870 
1 1 1 25 14 8  o 20.95583 2.429071  4.496483       0.9614892 4.335946       1.208273  4.773646       1.587615  20.66300 2.923760  21.24867 3.879841  -0.5856705     4.858141 
1 1 1 25 14 9  o 36.37674 1.564842  13.05959       1.071410  12.50793       1.297864  14.23986       1.898396  35.25060 1.840911  37.50288 2.531001  -2.252285      3.129684 
1 1 1 25 14 10 o 45.28188 1.558331  20.70757       1.395824  20.54889       1.839846  20.92275       2.142535  45.11403 2.039106  45.44973 2.357038  -0.3356972     3.116662 
1 1 1 25 14 11 o 11.64534 3.678823  -0.5322892     1.619840  0.1242197      2.893539  -0.8319406     1.954867  13.29611 5.795432  9.994576 4.532980  3.301534       7.357645 
1 1 1 25 14 12 o 11.83725 2.810462  1.443179       0.7042819 1.036259       1.579677  1.544129       0.7868077 11.71664 4.608292  11.95785 3.218450  -0.2412100     5.620923 
1 1 1 25 14 13 o 26.60575 4.030321  10.66357       1.719254  11.87601       1.881316  4.521877       4.234242  33.80572 2.782542  19.40578 7.565144  14.39994       8.060641 
1 1 1 25 14 14 o 10.68990 3.460364  -0.4139165E-01 1.361624  0.3223445      1.482629  -2.000828      3.441159  9.820550 4.211863  11.55925 5.491512  -1.738699      6.920729 
1 1 1 25 14 15 o 16.07518 3.541331  3.649568       1.495281  4.888321       1.737937  0.1193176      2.933894  20.04456 4.452237  12.10580 5.508328  7.938757       7.082662 
1 1 1 25 15 0  o 56.22256 2.374905  33.14606       2.128133  33.92807       2.402000  30.29136       4.589301  58.08964 2.073265  54.35548 4.273438  0.000000       0.000000 
1 1 1 25 15 1  o 75.69477 1.109108  57.48481       1.625783  57.72029       2.058841  57.09474       2.649816  75.91933 1.355940  75.47021 1.755538  0.4491272      2.218217 
1 1 1 25 15 2  o 33.43293 1.229852  11.30789       0.7340374 11.43694       0.8644897 10.97445       1.389607  33.79646 1.278965  33.06941 2.101046  0.7270508      2.459705 
1 1 1 25 15 3  o 16.92416 2.099123  2.485516       0.5552431 2.222530       0.6100672 3.754588       1.340154  14.88330 2.049503  18.96502 3.663988  -4.081722      4.198246 
1 1 1 25 15 4  o 89.02431 1.444321  79.40971       1.930819  79.31993       2.118926  79.84909       4.687495  88.99861 1.190426  89.05002 2.631945  -0.5140686E-01 2.888642 
1 1 1 25 15 5  o 61.30303 1.108119  38.03401       1.163524  38.35882       1.339445  37.03538       2.348625  61.88968 1.082123  60.71637 1.934095  1.173309       2.216239 
1 1 1 25 15 6  o 32.42725 1.614602  10.88580       1.012883  12.17425       1.328596  9.097647       1.565166  34.81512 1.908073  30.03938 2.605190  4.775740       3.229204 
1 1 1 25 15 7  o 9.995406 2.969864  0.2009929      1.003695  0.1910897      1.362723  0.2127354      1.483884  9.785645 4.110261  10.20517 4.287905  -0.4195213     5.939729 
1 1 1 25 15 8  o 35.99443 1.712614  13.10610       1.230305  13.26525       1.692179  12.92764       1.791931  36.24003 2.334682  35.74883 2.506280  0.4912033      3.425227 
1 1 1 25 15 9  o 16.92972 3.167449  3.047446       1.076313  2.793418       1.399789  3.414854       1.683434  16.11304 4.273021  17.74640 4.676775  -1.633369      6.334898 
1 1 1 25 15 10 o 28.67363 2.820419  8.992844       1.474060  5.527067       2.087026  12.44279       2.082253  22.47090 4.786196  34.87635 2.985194  -12.40545      5.640838 
1 1 1 25 15 11 o 21.21533 3.174870  4.911007       1.268697  4.915109       1.564131  4.903120       2.169152  21.66905 3.609137  20.76162 5.224301  0.9074364      6.349740 
1 1 1 25 15 12 o 25.21877 2.857349  7.526794       1.285350  10.29172       1.725143  4.076622       1.927098  31.58213 2.731202  18.85541 5.019791  12.72672       5.714697 
1 1 1 25 15 13 o 26.13804 3.246562  8.300289       1.525247  9.709883       1.922769  5.907835       2.504966  30.30252 3.172622  21.97356 5.665256  8.328962       6.493124 
1 1 1 25 15 14 o 33.91778 5.205152  0.000000       0.000000  ?              ?         14.01763       3.530945  ?        ?         33.91778 5.205152  ?              ?        
1 1 1 25 15 15 o 14.49127 6.147098  0.000000       0.000000  ?              ?         2.509198       3.097806  ?        ?         14.49127 6.147098  ?              ?        
1 1 1 25 16 0  o 9.737034 4.533590  0.2848862      1.192557  0.2102618      1.245518  1.106805       4.133561  6.795023 4.318501  12.67904 7.972723  0.000000       0.000000 
1 1 1 25 16 1  o 33.22039 1.298852  11.01633       0.7773357 10.95286       0.9167586 11.17867       1.466317  33.06997 1.386089  33.37082 2.197004  -0.3008499     2.597705 
1 1 1 25 16 2  o 24.47796 1.497991  5.486156       0.6390606 5.004969       0.7272784 7.116516       1.338706  22.34768 1.627190  26.60825 2.515585  -4.260567      2.995983 
1 1 1 25 16 3  o 19.57590 1.865069  3.378597       0.5756642 3.117594       0.6307073 4.681163       1.408981  17.62898 1.788837  21.52283 3.273223  -3.893856      3.730138 
1 1 1 25 16 4  o 24.82291 1.530853  5.224528       0.5920336 4.734287       0.6447135 7.861940       1.495376  21.72913 1.483524  27.91669 2.678284  -6.187563      3.061707 
1 1 1 25 16 5  o 23.49415 2.034897  5.655809       0.9157366 5.880128       1.154345  5.274978       1.504075  24.16741 2.388227  22.82089 3.295390  1.346516       4.069794 
1 1 1 25 16 6  o 29.36752 1.671091  8.683076       0.9617330 8.636233       1.240453  8.753663       1.522733  29.29178 2.117408  29.44325 2.585877  -0.1514702     3.342182 
1 1 1 25 16 7  o 11.93684 3.100237  1.064294       1.026259  1.921585       1.432941  0.1614889      1.470487  13.80130 4.512903  10.07239 4.252008  3.728913       6.200473 
1 1 1 25 16 8  o 48.45066 1.515739  23.74203       1.464995  25.13451       2.044726  22.27323       2.100013  49.93275 2.047479  46.96857 2.235551  2.964180       3.031478 
1 1 1 25 16 9  o 15.92815 3.269084  2.641877       1.102319  2.094412       1.452393  3.385696       1.692934  14.21244 4.536329  17.64387 4.708436  -3.431434      6.538168 
1 1 1 25 16 10 o 39.56631 1.822791  16.01242       1.437849  16.44023       1.973630  15.52852       2.099006  40.16771 2.456738  38.96492 2.693456  1.202785       3.645582 
1 1 1 25 16 11 o 16.88401 4.647831  2.777484       1.528289  3.032188       1.567060  -2.179649      6.913252  16.47645 4.588283  17.29158 8.084367  -0.8151340     9.295662 
1 1 1 25 16 12 o 17.97047 3.601845  3.693246       1.327447  3.722085       1.671589  3.644011       2.184175  18.15397 4.596996  17.78696 5.546239  0.3670101      7.203689 
1 1 1 25 16 13 o 38.86776 2.161685  16.66242       1.595621  19.41958       2.089802  12.80810       2.470860  43.29342 2.413533  34.44210 3.586976  8.851326       4.323371 
1 1 1 25 16 14 o 15.19879 4.178864  1.961182       1.551473  1.003497       1.743315  5.608226       3.402004  11.34882 4.700527  19.04876 6.910618  -7.699935      8.357727 
1 1 1 25 16 15 o 13.62197 5.965353  0.000000       0.000000  ?              ?         1.830158       3.095555  ?        ?         13.62197 5.965353  ?              ?        
1 1 1 25 17 0  o 53.75776 2.456394  30.97646       1.818006  31.64870       1.975934  27.26826       4.640805  56.13506 1.763812  51.38046 4.585243  0.000000       0.000000 
1 1 1 25 17 1  o 41.90735 1.232320  17.96657       0.9120911 18.38848       1.070922  16.85217       1.740467  42.85029 1.249609  40.96440 2.124365  1.885891       2.464640 
1 1 1 25 17 2  o 23.14338 1.731644  6.023682       0.6463920 6.589398       0.7453886 4.308146       1.298026  25.64058 1.453533  20.64617 3.143502  4.994408       3.463288 
1 1 1 25 17 3  o 60.08811 1.099604  35.75734       1.090477  35.41225       1.230117  37.02368       2.356450  59.46920 1.034247  60.70703 1.940838  -1.237831      2.199209 
1 1 1 25 17 4  o 22.62808 2.668133  5.496059       1.135841  3.967828       1.674840  6.797501       1.545579  19.32201 4.426789  25.93415 2.979813  -6.612146      5.336267 
1 1 1 25 17 5  o 67.57675 1.309856  45.98996       1.732533  46.48066       2.238163  45.25632       2.736676  68.05906 1.644280  67.09445 2.039420  0.9646072      2.619712 
1 1 1 25 17 6  o 23.87983 1.964546  5.520834       0.9029968 4.884732       1.110310  6.763523       1.551895  21.97051 2.526819  25.78915 3.008813  -3.818638      3.929093 
1 1 1 25 17 7  o 29.03650 1.764267  8.373479       0.9765977 8.039242       1.199827  9.029612       1.681074  28.23802 2.124489  29.83498 2.817286  -1.596956      3.528534 
1 1 1 25 17 8  o 53.98997 1.450437  29.24816       1.560803  27.71049       2.103821  31.13058       2.327743  52.42937 2.006338  55.55058 2.095156  -3.121212      2.900874 
1 1 1 25 17 9  o 29.64421 2.129418  8.800553       1.240341  6.772561       1.644316  11.47787       1.889304  25.71873 3.196728  33.56969 2.814003  -7.850965      4.258836 
1 1 1 25 17 10 o 42.63003 1.595679  18.38169       1.350521  21.74887       1.988055  15.49631       1.840338  46.26814 2.148407  38.99192 2.359897  7.276218       3.191358 
1 1 1 25 17 11 o 20.63690 3.370810  5.038396       1.362654  5.815111       1.697622  3.631474       2.284783  23.48382 3.614450  17.78998 5.690797  5.693834       6.741619 
1 1 1 25 17 12 o 33.39413 2.084162  11.50896       1.330980  11.30137       1.651332  11.89386       2.248619  33.15014 2.490686  33.63813 3.342367  -0.4879913     4.168325 
1 1 1 25 17 13 o 14.65438 3.513050  2.524628       1.289756  3.243948       1.637557  1.349361       2.093168  16.50871 4.720734  12.80005 5.203916  3.708664       7.026099 
1 1 1 25 17 14 o 13.88788 4.124807  1.434582       2.107269  -1.228684      2.860555  4.594883       3.116071  10.66915 5.039361  17.10660 6.531538  -6.437449      8.249615 
1 1 1 25 18 0  o 10.85474 4.830359  -0.6466621     1.092949  -1.023822      1.132923  4.416751       4.151066  4.746413 3.331162  16.96306 9.068232  0.000000       0.000000 
1 1 1 25 18 1  o 38.70813 1.313234  15.03609       1.015357  14.85488       1.397320  15.23881       1.477931  38.46473 1.816365  38.95153 1.897142  -0.4868011     2.626467 
1 1 1 25 18 2  o 44.90026 1.214281  20.37679       1.082129  21.84648       1.478718  18.68223       1.587823  46.66784 1.584301  43.13268 1.840627  3.535164       2.428563 
1 1 1 25 18 3  o 24.02401 1.596983  5.678970       0.5838027 5.611348       0.6413053 6.006131       1.410588  23.66231 1.355120  24.38572 2.892242  -0.7234058     3.193965 
1 1 1 25 18 4  o 23.61521 1.982871  5.152755       0.8904713 4.161946       1.074658  7.323357       1.590616  20.31333 2.645204  26.91709 2.954659  -6.603758      3.965743 
1 1 1 25 18 5  o 41.38878 1.315097  17.18662       1.054403  17.05791       1.332313  17.40236       1.724885  41.21110 1.616449  41.56646 2.074852  -0.3553658     2.630193 
1 1 1 25 18 6  o 26.14289 2.197132  6.952695       1.141872  5.982572       1.585056  7.999351       1.646391  24.22296 3.271806  28.06282 2.933403  -3.839863      4.394265 
1 1 1 25 18 7  o 10.72381 3.103924  0.4202566      1.065467  0.8902875      1.566518  0.1564250E-01  1.453426  11.68081 4.590690  9.766806 4.178868  1.914007       6.207848 
1 1 1 25 18 8  o 27.92961 2.070427  7.899474       1.150362  6.845776       1.564427  9.139929       1.697413  25.89809 3.020352  29.96112 2.832693  -4.063028      4.140855 
1 1 1 25 18 9  o 11.48743 3.169756  0.8398817      1.098882  1.527761       1.451591  -0.8349147E-01 1.681808  12.73359 4.524477  10.24128 4.440555  2.492307       6.339512 
1 1 1 25 18 10 o 12.44893 3.239102  1.200194       1.193270  2.397306       1.527970  -0.6713079     1.910480  14.85912 4.639988  10.03873 4.520799  4.820389       6.478203 
1 1 1 25 18 11 o 13.82337 3.540006  1.900168       1.236733  1.956784       1.558594  1.803919       2.032162  13.69081 4.705213  13.95593 5.290324  -0.2651119     7.080011 
1 1 1 25 18 12 o 19.59349 3.456421  4.613072       1.351109  5.206837       1.733115  3.693087       2.157298  21.56215 4.167621  17.62483 5.515282  3.937317       6.912843 
1 1 1 25 18 13 o 24.88915 2.959650  7.766464       1.301222  9.446022       1.651450  5.016472       2.113166  29.83420 2.767713  19.94411 5.232387  9.890089       5.919300 
1 1 1 25 18 14 o 11.76399 3.922947  -1.263373      2.341993  -0.5477198E-01 3.669465  -2.094083      3.042186  12.91687 5.981025  10.61111 5.077932  2.305754       7.845894 
1 1 1 25 19 0  o 41.19019 3.164520  15.99442       2.355160  13.56643       2.759562  22.50548       4.519005  36.05342 3.907655  46.32696 4.978653  0.000000       0.000000 
1 1 1 25 19 1  o 42.46182 1.221871  18.13858       1.030644  18.50087       1.387385  17.69245       1.539567  42.94563 1.615281  41.97800 1.833778  0.9676285      2.443742 
1 1 1 25 19 2  o 20.16463 1.832442  4.475043       0.5793660 4.744669       0.6626804 3.600441       1.193516  21.75246 1.523231  18.57680 3.333337  3.175665       3.664883 
1 1 1 25 19 3  o 9.008966 2.617271  0.1097614      0.7731673 -0.3754619     1.020249  0.7643480      1.185001  7.544993 3.353384  10.47294 4.019359  -2.927947      5.234542 
1 1 1 25 19 4  o 18.49196 2.393143  3.602492       0.8486126 3.903647       1.122093  3.200089       1.297073  19.62926 2.858216  17.35466 3.839159  2.274593       4.786287 
1 1 1 25 19 5  o 31.73287 1.800728  10.06476       1.099060  6.699806       1.464378  14.40516       1.663138  25.68574 2.850566  37.78001 2.201082  -12.09427      3.601456 
1 1 1 25 19 6  o 14.51790 3.257323  2.170096       1.056835  2.154006       1.592909  2.182748       1.412486  14.56689 4.758141  14.46891 4.449797  0.9797764E-01  6.514645 
1 1 1 25 19 7  o 26.64886 1.843884  7.112344       0.9310884 6.933322       1.140037  7.470968       1.613566  26.20626 2.175124  27.09145 2.977997  -0.8851967     3.687768 
1 1 1 25 19 8  o 19.64948 2.588949  3.863915       0.9224461 3.569544       1.099048  4.565548       1.696774  18.70813 2.937353  20.59082 4.264104  -1.882687      5.177898 
1 1 1 25 19 9  f 17.31449 3.196416  3.443244       1.160987  4.374136       1.524219  2.156796       1.791817  20.09576 3.932627  14.53321 5.040114  5.562551       6.392832 
1 1 1 25 19 10 o 35.57325 2.036067  13.11911       1.430797  13.41775       1.895933  12.72402       2.180731  36.14152 2.622929  35.00497 3.114887  1.136543       4.072134 
1 1 1 25 19 11 o 10.76252 3.265164  0.1124911      1.293630  0.8664185      1.622036  -1.205163      2.144353  11.48612 4.616489  10.03892 4.618788  1.447196       6.530328 
1 1 1 25 19 12 o 25.06515 2.948104  7.186982       1.398501  8.551470       1.906854  5.598760       2.057256  28.29051 3.370131  21.83979 4.838130  6.450724       5.896209 
1 1 1 25 19 13 o 11.51212 3.650530  -0.3354899     1.629738  1.608299       2.881141  -1.250079      1.976301  13.86332 5.906056  9.160924 4.292317  4.702398       7.301061 
1 1 1 25 19 14 o 13.68281 6.203936  1.311164       3.659059  1.311164       3.659059  ?              ?         13.68281 6.203936  ?        ?         ?              ?        
1 1 1 25 20 0  o 24.60172 4.693494  9.478278       1.282061  9.972800       1.350665  4.977888       4.074555  31.30947 2.178261  17.89397 9.130756  0.000000       0.000000 
1 1 1 25 20 1  o 42.88705 1.272011  18.59020       1.083642  20.02324       1.488881  16.97598       1.580194  44.66857 1.666587  41.10553 1.922119  3.563042       2.544023 
1 1 1 25 20 2  o 36.86827 1.124954  13.11064       0.6981202 12.68498       0.7897163 14.63291       1.493432  35.58541 1.109607  38.15112 1.957258  -2.565704      2.249908 
1 1 1 25 20 3  o 15.29675 2.534427  2.500305       0.7426561 2.577838       0.9328607 2.366124       1.227212  15.67006 3.086502  14.92344 4.020793  0.7466116      5.068853 
1 1 1 25 20 4  o 48.94640 2.193982  21.74076       1.590948  28.60102       4.166346  20.56967       1.721393  52.69593 3.953196  45.19688 1.904328  7.499050       4.387963 
1 1 1 25 20 5  o 61.86611 1.258427  37.15615       1.486297  34.30479       1.816581  42.93025       2.585057  58.44252 1.554161  65.28971 1.979681  -6.847195      2.516854 
1 1 1 25 20 6  o 82.96725 1.282883  69.00780       2.040889  68.34563       2.541615  70.20979       3.424346  82.48228 1.540704  83.45224 2.051680  -0.9699631     2.565767 
1 1 1 25 20 7  o 43.73264 1.289534  19.87181       1.083914  25.54495       1.511547  13.86661       1.555156  50.41299 1.499165  37.05230 2.098595  13.36068       2.579069 
1 1 1 25 20 8  o 20.10631 2.634612  4.390110       0.9542723 4.604310       1.156628  3.933465       1.688786  21.24806 2.721727  18.96456 4.511866  2.283495       5.269225 
1 1 1 25 20 9  o 16.03623 2.906018  2.966135       1.077027  4.331724       1.370438  0.7602578      1.741767  20.41334 3.356721  11.65911 4.744701  8.754230       5.812037 
1 1 1 25 20 10 o 35.13555 2.006612  12.83680       1.392012  13.27204       1.848441  12.26658       2.115723  35.93080 2.572223  34.34030 3.080525  1.590500       4.013224 
1 1 1 25 20 11 o 32.80104 2.283499  11.27747       1.472210  11.27275       1.916010  11.28427       2.300319  32.93536 2.908743  32.66672 3.520891  0.2686386      4.566997 
1 1 1 25 20 12 o 16.66898 4.213430  3.487123       1.776475  1.720752       3.647126  4.036562       2.034087  15.19574 6.563272  18.14221 5.285398  -2.946472      8.426860 
1 1 1 25 20 13 o 20.43644 5.007796  0.000000       0.000000  ?              ?         5.444678       2.033590  ?        ?         20.43644 5.007796  ?              ?        
1 1 1 25 20 14 o 16.02367 6.950423  3.945853       4.123236  3.945853       4.123236  ?              ?         16.02367 6.950423  ?        ?         ?              ?        
1 1 1 25 21 0  o 10.29198 4.658418  -0.2303036     1.069801  -0.5321497     1.111938  3.527454       3.923307  5.248552 3.583858  15.33541 8.599964  0.000000       0.000000 
1 1 1 25 21 1  f 28.38506 1.997500  8.561544       1.072253  6.678736       1.702365  9.799714       1.380511  25.59827 3.325156  31.17185 2.214355  -5.573574      3.995001 
1 1 1 25 21 2  o 34.78009 1.190532  12.41599       0.7069690 12.66223       0.8152261 11.66912       1.419760  35.53985 1.146918  34.02032 2.086635  1.519527       2.381064 
1 1 1 25 21 3  o 13.02124 3.192430  1.625142       0.9993095 1.329216       1.663362  1.792275       1.250048  12.80209 4.803131  13.24040 4.206704  -0.4383068     6.384859 
1 1 1 25 21 4  o 39.00779 1.325345  15.30227       1.007607  15.26599       1.287379  15.35965       1.618845  38.97569 1.651515  39.03990 2.073321  -0.6420898E-01 2.650691 
1 1 1 25 21 5  o 48.79424 1.243855  23.48623       1.172775  22.24765       1.462269  25.71943       1.963487  47.05790 1.553692  50.53057 1.942870  -3.472664      2.487710 
1 1 1 25 21 6  o 19.34026 3.773672  4.550323       1.068494  4.795363       1.107467  1.251448       4.063444  21.74506 2.546480  16.93547 7.104775  4.809589       7.547344 
1 1 1 25 21 7  o 40.35846 1.521655  16.41515       1.136536  16.33284       1.367812  16.59871       2.042661  40.27759 1.697982  40.43934 2.525587  -0.1617508     3.043309 
1 1 1 25 21 8  o 22.51122 2.317261  5.038777       0.9619585 4.723199       1.141133  5.813748       1.788240  21.47811 2.656502  23.54433 3.797603  -2.066219      4.634521 
1 1 1 25 21 9  o 20.80336 2.694744  4.583895       0.9376930 4.525725       1.075483  4.768277       1.914759  21.00886 2.559595  20.59786 4.742895  0.4109917      5.389488 
1 1 1 25 21 10 o 29.85180 2.196615  9.432175       1.227772  9.762053       1.511843  8.793213       2.104100  30.85356 2.450030  28.85004 3.646617  2.003525       4.393229 
1 1 1 25 21 11 o 22.74060 4.341393  7.271551       1.974304  3.480722       4.831236  8.031527       2.163172  18.30756 7.716748  27.17365 3.980275  -8.866095      8.682787 
1 1 1 25 21 12 o 19.71997 6.738780  5.590264       3.195059  5.590264       3.195059  ?              ?         19.71997 6.738780  ?        ?         ?              ?        
1 1 1 25 21 13 f 11.46532 3.737839  -0.5331703     2.035221  -2.147909      3.183259  0.5832429      2.646875  10.79338 5.172155  12.13726 5.397646  -1.343877      7.475679 
1 1 1 25 22 0  o 14.00836 5.268110  2.834789       1.706579  2.886332       1.872027  2.581248       4.151938  13.88961 6.293528  14.12712 8.450057  0.000000       0.000000 
1 1 1 25 22 1  o 28.45478 1.906284  8.204782       1.084190  8.180124       1.506124  8.231302       1.561951  28.41678 2.650060  28.49278 2.740959  -0.7600021E-01 3.812568 
1 1 1 25 22 2  o 36.86766 3.561769  17.33382       1.523373  10.78599       4.144243  18.35679       1.638055  31.03126 6.860495  42.70405 1.917916  -11.67278      7.123538 
1 1 1 25 22 3  o 29.59147 1.558742  8.730342       0.8915118 8.441451       1.116391  9.238848       1.481145  28.95482 1.927815  30.22813 2.449945  -1.273310      3.117483 
1 1 1 25 22 4  o 18.78266 3.236115  2.320190       0.9455160 1.600630       1.017419  6.877936       2.560598  12.42644 3.767570  25.13888 5.262622  -12.71244      6.472231 
1 1 1 25 22 5  o 44.50314 1.263093  20.21763       1.094397  21.31029       1.418375  18.61008       1.720408  46.04807 1.540103  42.95820 2.002422  3.089870       2.526185 
1 1 1 25 22 6  o 39.95196 1.391168  14.98847       1.016183  13.54111       1.189643  18.89462       1.954350  36.68806 1.621294  43.21585 2.261149  -6.527790      2.782336 
1 1 1 25 22 7  o 22.93954 2.096933  4.839085       0.9030811 3.863362       1.073944  7.194784       1.668700  19.43919 2.762317  26.43989 3.155650  -7.000696      4.193867 
1 1 1 25 22 8  o 12.01863 3.086988  1.361006       0.9286650 1.579240       1.102164  0.8268458      1.724329  12.30411 3.954189  11.73315 4.741558  0.5709610      6.173976 
1 1 1 25 22 9  o 11.38657 3.056152  1.095006       0.9787812 1.562225       1.185877  0.9654392E-01  1.733585  12.28084 4.105454  10.49230 4.528300  1.788543       6.112304 
1 1 1 25 22 10 o 32.24966 2.171575  11.11661       1.353998  12.34857       1.774709  9.400729       2.094455  34.64098 2.561574  29.85835 3.507319  4.782633       4.343150 
1 1 1 25 22 11 o 26.76708 4.169791  9.508555       1.956636  7.447083       3.941667  10.18262       2.253943  22.89134 7.484828  30.64282 3.677766  -7.751488      8.339581 
1 1 1 25 22 12 o 18.09779 4.569226  4.435946       2.096907  3.387808       2.780656  5.817845       3.192835  16.20548 6.175091  19.99010 6.736435  -3.784613      9.138453 
1 1 1 25 22 13 o 11.13708 3.729111  -1.042648      2.111928  -3.290894      4.100845  -0.2311270     2.463777  11.36671 5.543022  10.90746 4.989987  0.4592495      7.458221 
1 1 1 25 23 0  o 37.71711 3.085508  14.27043       1.250423  14.14220       1.308405  15.62172       4.247484  37.42996 1.756077  38.00426 5.915879  0.000000       0.000000 
1 1 1 25 23 1  o 29.08876 1.480722  8.554457       0.8232062 8.610834       1.025345  8.452211       1.380823  29.25971 1.752145  28.91780 2.387496  0.3419132      2.961444 
1 1 1 25 23 2  o 10.27842 2.694731  0.5023859      0.8348206 -0.6651070     1.177987  1.680356       1.183260  7.714727 3.504982  12.84211 4.094068  -5.127379      5.389461 
1 1 1 25 23 3  o 45.76603 1.255049  20.82997       1.112000  20.14059       1.395725  22.02807       1.839990  44.77302 1.558667  46.75904 1.967523  -1.986023      2.510098 
1 1 1 25 23 4  o 19.02698 2.530796  4.110589       0.8612955 4.686849       1.053685  2.950270       1.495169  21.51190 2.449075  16.54206 4.429643  4.969841       5.061591 
1 1 1 25 23 5  o 22.89088 2.077292  5.581055       0.8505349 5.928337       1.018894  4.782835       1.544715  24.22605 2.102889  21.55571 3.583076  2.670340       4.154585 
1 1 1 25 23 6  o 28.70390 1.755491  8.827508       0.9230982 9.706998       1.137258  7.129088       1.580398  31.01851 1.833193  26.38928 2.994395  4.629232       3.510982 
1 1 1 25 23 7  o 11.02214 2.943495  0.9568077      0.8351570 0.8434588      1.005852  1.208387       1.498523  10.03855 3.741238  12.00573 4.545303  -1.967174      5.886989 
1 1 1 25 23 8  o 9.837302 2.873181  0.4846082      0.8623438 0.7057003      1.004639  -0.1342677     1.680836  9.630698 3.699487  10.04391 4.397099  -0.4132080     5.746363 
1 1 1 25 23 9  o 21.04746 2.793627  4.545128       1.130688  3.249696       1.441415  6.617339       1.823050  17.06613 4.237209  25.02880 3.641905  -7.962675      5.587255 
1 1 1 25 23 10 o 15.63324 4.482748  2.193432       1.805644  1.888929       4.509654  2.251570       1.970490  16.71253 7.259305  14.55394 5.261425  2.158582       8.965495 
1 1 1 25 23 11 o 24.29200 4.677375  7.824545       2.493714  4.480010       3.307422  12.23057       3.796167  18.19336 6.783380  30.39063 6.441825  -12.19727      9.354750 
1 1 1 25 23 12 o 16.54319 4.645636  4.239612       2.296600  3.715155       3.154055  4.831474       3.350616  15.83498 6.407163  17.25140 6.728743  -1.416423      9.291271 
1 1 1 25 23 13 o 13.34453 4.120526  1.537273       1.960330  2.791709       3.420922  0.9239420      2.392029  14.76703 6.367019  11.92203 5.232210  2.845002       8.241053 
1 1 1 25 24 0  o 35.65834 4.118025  15.76404       1.157284  16.03910       1.199798  12.08773       4.386286  39.91991 1.507437  31.39677 8.096922  0.000000       0.000000 
1 1 1 25 24 1  o 22.13046 1.881856  4.820909       0.7350732 4.664790       0.8514821 5.277658       1.456416  21.51556 1.978759  22.74536 3.201567  -1.229803      3.763711 
1 1 1 25 24 2  o 31.54229 1.596333  10.04787       1.003950  10.12312       1.481216  9.983930       1.365440  31.63919 2.340793  31.44539 2.171128  0.1937943      3.192665 
1 1 1 25 24 3  o 13.82222 2.851564  1.994075       0.8767371 2.763622       1.225900  1.188362       1.254377  16.04619 3.861032  11.59826 4.197392  4.447927       5.703128 
1 1 1 25 24 4  o 25.83586 1.800643  6.536578       0.8843728 6.055911       1.076426  7.534881       1.551288  24.47378 2.199141  27.19794 2.851849  -2.724159      3.601287 
1 1 1 25 24 5  o 40.88919 1.345495  16.32687       1.049504  15.16250       1.282798  18.68393       1.825147  38.80260 1.652980  42.97578 2.123460  -4.173176      2.690989 
1 1 1 25 24 6  o 14.22458 2.882746  2.190842       0.8339956 2.229851       1.021002  2.112629       1.445740  14.34802 3.568456  14.10113 4.528467  0.2468901      5.765491 
1 1 1 25 24 7  o 9.735460 2.853931  0.4151536      0.8666872 0.5349879      1.044545  0.1503527      1.552731  9.347204 3.724764  10.12372 4.325024  -0.7765121     5.707862 
1 1 1 25 24 8  o 11.68151 3.163212  0.8782641      1.128052  2.021986       1.547061  -0.4201497     1.648367  13.83907 4.689169  9.523948 4.246802  4.315123       6.326424 
1 1 1 25 24 9  o 15.53736 4.507264  1.784241       1.685859  2.443788       4.584042  1.681083       1.812911  17.69495 7.490435  13.37978 5.015485  4.315167       9.014527 
1 1 1 25 24 10 o 12.72260 4.126693  -0.9213291E-01 1.802420  -0.1107910     4.566407  -0.8868954E-01 1.961701  14.84960 6.793425  10.59559 4.686979  4.254010       8.253386 
1 1 1 25 24 11 o 20.54069 7.065783  0.000000       0.000000  ?              ?         6.305934       3.515440  ?        ?         20.54069 7.065783  ?              ?        
1 1 1 25 24 12 o 15.94687 4.598117  3.202428       2.218437  4.598127       3.789296  2.474583       2.736414  17.36615 7.024411  14.52758 5.935349  2.838569       9.196234 
1 1 1 25 25 0  o 12.87023 3.870553  2.526232       0.8907225 2.709506       0.9147140 -0.8307310     3.914785  15.38267 3.405025  10.35779 6.952016  0.000000       0.000000 
1 1 1 25 25 1  o 23.05520 1.712577  5.534451       0.6929814 5.709470       0.8132820 5.070623       1.323970  23.81544 1.707468  22.29497 2.969213  1.520466       3.425153 
1 1 1 25 25 2  o 34.71726 1.984072  12.57819       1.214238  12.95489       1.428255  11.59613       2.306107  35.83060 1.993065  33.60392 3.431306  2.226685       3.968144 
1 1 1 25 25 3  o 56.30196 1.195389  32.01896       1.324398  32.54300       1.733129  31.28345       2.053266  56.89265 1.523157  55.71128 1.842774  1.181377       2.390779 
1 1 1 25 25 4  o 34.43516 1.530878  11.98000       0.9836855 11.93192       1.192610  12.08232       1.739806  34.40416 1.733236  34.46616 2.523934  -0.6200409E-01 3.061756 
1 1 1 25 25 5  o 21.73299 2.023552  4.860484       0.8495969 4.878672       1.073395  4.829978       1.390131  21.86519 2.454574  21.60078 3.217781  0.2644138      4.047103 
1 1 1 25 25 6  o 15.63628 2.831810  2.483249       0.8435513 2.090453       1.016354  3.352906       1.512292  13.87673 3.623260  17.39583 4.352996  -3.519103      5.663620 
1 1 1 25 25 7  o 27.49600 1.744254  6.894507       0.8714774 5.854933       1.009774  9.929172       1.725248  23.97674 2.105736  31.01527 2.781288  -7.038536      3.488508 
1 1 1 25 25 8  o 27.55145 3.292120  0.000000       0.000000  ?              ?         7.939712       1.814053  ?        ?         27.55145 3.292120  ?              ?        
1 1 1 25 25 9  o 28.72030 4.387126  11.98940       1.874930  7.202910       4.903828  12.80891       2.029098  22.44608 8.281446  34.99451 2.899166  -12.54843      8.774253 
1 1 1 25 25 10 o 14.16186 4.427698  0.9430525      2.401420  0.3913639      3.048279  1.845556       3.898809  12.97483 5.780649  15.34889 6.708363  -2.374061      8.855395 
1 1 1 25 25 11 o 13.49578 6.017987  0.000000       0.000000  ?              ?         1.496055       3.310174  ?        ?         13.49578 6.017987  ?              ?        
1 1 1 25 25 12 o 14.31653 4.078074  0.9927700      1.859052  6.076356       3.305035  -1.360092      2.248481  19.18999 6.826212  9.443069 4.463805  9.746920       8.156147 
1 1 1 25 26 0  o 22.03883 4.594831  6.901322       0.9576448 7.010891       0.9875695 5.175099       3.919885  26.21749 1.903505  17.86017 8.990358  0.000000       0.000000 
1 1 1 25 26 1  f 14.82665 2.422821  2.754683       0.6583470 3.232991       0.7511141 1.169168       1.367531  17.88477 2.099871  11.76852 4.367012  6.116243       4.845642 
1 1 1 25 26 2  o 28.59419 1.658600  8.296356       0.9462164 8.249846       1.384979  8.337070       1.295775  28.50432 2.429419  28.68406 2.258702  -0.1797428     3.317199 
1 1 1 25 26 3  o 27.36094 1.648451  7.889932       0.8537799 8.660025       1.082237  6.620758       1.389350  29.27678 1.848285  25.44510 2.730093  3.831686       3.296903 
1 1 1 25 26 4  o 18.00772 2.566257  3.390410       0.8331380 3.302240       0.9887471 3.606287       1.547121  17.93907 2.755848  18.07637 4.329896  -0.1372986     5.132514 
1 1 1 25 26 5  o 10.94244 2.820060  0.6939299      0.7981077 0.6840079E-01  0.9671082 2.029556       1.413168  8.051211 3.425631  13.83367 4.480624  -5.782457      5.640119 
1 1 1 25 26 6  o 25.48446 2.075388  6.779914       1.047915  7.401635       1.437127  6.074042       1.531301  26.81487 2.679722  24.15405 3.169864  2.660816       4.150776 
1 1 1 25 26 7  o 12.08211 3.945508  -0.2218713     1.617696  -4.358405      4.911963  0.2813756      1.713276  13.45181 6.440955  10.71241 4.558754  2.739402       7.891017 
1 1 1 25 26 8  o 20.43793 4.493285  0.000000       0.000000  ?              ?         4.728323       1.786878  ?        ?         20.43793 4.493285  ?              ?        
1 1 1 25 26 9  o 13.27316 4.298070  -0.6262998     2.602531  -1.736504      3.824154  0.3314916      3.551970  12.68254 5.947449  13.86378 6.206568  -1.181239      8.596141 
1 1 1 25 26 10 o 14.60082 4.109964  1.393075       2.075707  -1.884657      2.911622  4.780548       2.959962  10.69723 5.067461  18.50442 6.472099  -7.807190      8.219929 
1 1 1 25 26 11 o 13.62888 4.180144  1.162943       2.052508  3.298901       3.392080  -0.7081989E-01 2.578016  15.86067 6.562271  11.39708 5.179866  4.463594       8.360288 
1 1 1 25 27 0  o 8.094225 3.956689  0.6846897E-01  0.8023471 0.5893119E-01  0.8216000 0.2648519      3.728111  5.305399 3.426998  10.88305 7.132827  0.000000       0.000000 
1 1 1 25 27 1  o 28.87546 1.464073  7.819408       0.7107401 7.330359       0.7991427 9.670233       1.554645  26.97694 1.481159  30.77398 2.525908  -3.797043      2.928147 
1 1 1 25 27 2  o 11.80556 2.693021  1.441999       0.7217360 1.496942       0.9619638 1.371240       1.091674  11.92218 3.673357  11.68894 3.939022  0.2332430      5.386042 
1 1 1 25 27 3  o 11.61831 2.771386  1.357524       0.7720265 1.613434       1.024444  1.021159       1.174494  12.34299 3.788290  10.89362 4.046133  1.449377       5.542773 
1 1 1 25 27 4  o 16.43280 2.661137  3.314126       0.8371282 3.967035       0.9924639 1.704181       1.558454  19.68662 2.520656  13.17898 4.687525  6.507637       5.322274 
1 1 1 25 27 5  o 13.18094 3.041437  1.839898       0.9385221 2.239560       1.270361  1.359632       1.392585  14.28529 4.181806  12.07659 4.417450  2.208702       6.082875 
1 1 1 25 27 6  o 17.26965 4.777837  2.263962       1.423205  4.696033       5.445587  2.085663       1.474451  20.60272 8.387768  13.93657 4.577802  6.666153       9.555675 
1 1 1 25 27 7  f 39.25011 3.951887  21.06343       2.161880  11.97857       4.529647  23.74333       2.460163  30.47872 7.477181  48.02149 2.561523  -17.54276      7.903774 
1 1 1 25 27 8  o 12.69401 4.198745  -1.557561      2.572388  -1.443931      4.149489  -1.628488      3.278357  13.46720 6.283499  11.92082 5.570951  1.546384       8.397491 
1 1 1 25 27 9  o 15.26797 4.376714  0.8529142      2.257777  -2.246933      2.848691  6.089620       3.702578  10.36494 4.949022  20.17099 7.220089  -9.806052      8.753428 
1 1 1 25 27 10 o 12.88132 5.668136  1.351332       2.822424  1.351332       2.822424  ?              ?         12.88132 5.668136  ?        ?         ?              ?        
1 1 1 25 27 11 o 18.38201 4.526611  4.607265       2.098896  8.339782       3.446722  2.407378       2.646095  22.69371 6.945333  14.07031 5.807166  8.623397       9.053222 
1 1 1 25 28 0  o 30.18119 3.976107  11.86927       0.9919169 12.14497       1.034472  8.723610       3.494292  34.68502 1.497253  25.67736 7.809989  0.000000       0.000000 
1 1 1 25 28 1  o 32.27996 1.731532  10.62119       1.116034  9.807090       1.543624  11.51281       1.615445  30.97462 2.491756  33.58531 2.404988  -2.610689      3.463064 
1 1 1 25 28 2  o 39.23846 1.389917  15.66176       1.064779  15.40239       1.692682  15.83160       1.369727  38.90670 2.175309  39.57022 1.730754  -0.6635246     2.779835 
1 1 1 25 28 3  o 16.22350 2.694676  2.937358       0.9173503 1.591266       1.348532  4.096796       1.251548  12.59060 4.371862  19.85640 3.151498  -7.265800      5.389353 
1 1 1 25 28 4  o 8.673973 2.709104  -0.2522233     0.9217656 -0.2580979     1.284188  -0.2459802     1.323864  8.596667 3.798827  8.751278 3.863404  -0.1546106     5.418208 
1 1 1 25 28 5  o 13.54400 4.318853  0.4395049      1.330807  0.9174506      5.148592  0.4052863      1.377623  17.07107 7.566930  10.01694 4.165516  7.054128       8.637706 
1 1 1 25 28 6  o 18.95041 4.224976  3.688996       2.465039  -4.190831      4.195107  7.844439       3.046445  12.30855 5.907703  25.59226 6.041584  -13.28371      8.449952 
1 1 1 25 28 7  o 14.33321 6.537872  -0.4111974     4.188874  -0.4111974     4.188874  ?              ?         14.33321 6.537872  ?        ?         ?              ?        
1 1 1 25 28 8  o 27.36123 4.286057  9.559418       2.410642  5.802773       3.294612  13.88807       3.536557  20.47248 6.842953  34.24998 5.162860  -13.77751      8.572114 
1 1 1 25 28 9  o 12.99717 4.060847  -0.5778139     2.083827  -2.914696      2.588080  3.729601       3.513724  9.303980 4.503438  16.69036 6.758769  -7.386381      8.121695 
1 1 1 25 28 10 o 14.45777 3.987288  1.784687       2.040471  -2.556014      3.170994  4.852165       2.665669  10.51958 5.070202  18.39596 6.155233  -7.876381      7.974575 
1 1 1 25 29 0  o 13.12558 5.007791  2.139402       1.389120  1.764818       1.511968  4.167547       3.518173  10.60841 5.527401  15.64275 8.352228  0.000000       0.000000 
1 1 1 25 29 1  f 16.96780 2.862961  3.122754       0.9718631 2.228034       1.309703  4.219116       1.449793  14.26030 4.264843  19.67531 3.820641  -5.415011      5.725922 
1 1 1 25 29 2  o 18.74281 2.357026  3.974090       0.8167635 2.797736       1.281203  4.779473       1.060109  15.89490 4.024326  21.59071 2.455012  -5.695807      4.714052 
1 1 1 25 29 3  o 32.20309 4.180990  14.78484       1.383102  8.694174       4.689301  15.36518       1.447496  25.49455 8.152496  38.91162 1.859979  -13.41708      8.361980 
1 1 1 25 29 4  o 36.09023 3.856698  15.80228       2.252771  12.51053       4.325023  17.02785       2.639029  31.81945 6.986293  40.36102 3.269279  -8.541571      7.713396 
1 1 1 25 29 5  o 13.62982 4.303061  0.9774137E-01  1.954445  0.7677150      4.337080  -0.7298126E-01 2.189345  15.88735 7.005953  11.37229 4.998195  4.515054       8.606122 
1 1 1 25 29 6  f 18.39483 4.825152  3.989826       2.250644  4.708672       4.014413  3.660306       2.717975  19.30112 7.400673  17.48853 6.193416  1.812590       9.650304 
1 1 1 25 29 7  o 17.68919 4.698152  3.895796       2.269771  3.118862       3.151318  4.733356       3.271962  16.48107 6.500371  18.89731 6.784961  -2.416237      9.396303 
1 1 1 25 29 8  o 10.10451 3.427790  -2.338225      1.946459  -1.983898      2.485616  -2.900013      3.129811  9.759974 4.651152  10.44905 5.036444  -0.6890717     6.855580 
1 1 1 25 29 9  o 11.15896 3.658554  -0.9614300     2.029227  -3.087473      2.978115  0.8810849      2.772432  9.811089 4.771745  12.50683 5.547119  -2.695741      7.317108 
1 1 1 25 29 10 o 16.16120 4.451457  3.839782       2.085750  4.743546       3.039054  3.035015       2.867781  17.37601 6.497638  14.94640 6.086262  2.429614       8.902914 
1 1 1 25 30 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 25 30 1  o 22.29560 7.453909  6.285593       3.909177  6.285593       3.909177  ?              ?         22.29560 7.453909  ?        ?         ?              ?        
1 1 1 25 30 2  o 11.61579 3.504668  0.5962370      1.303952  -5.136461      3.853155  1.337670       1.385711  11.23393 5.452404  11.99765 4.404780  -0.7637224     7.009336 
1 1 1 25 30 3  o 21.63631 4.456682  4.854088       1.649001  7.165439       4.077355  4.402111       1.803035  23.54349 7.609351  19.72913 4.641749  3.814360       8.913363 
1 1 1 25 30 4  o 38.26397 3.449804  18.16061       2.126362  12.32953       3.865973  20.68976       2.546078  31.90603 6.282140  44.62190 2.852947  -12.71587      6.899608 
1 1 1 25 30 5  f 13.40747 4.084349  0.7716310      2.018234  -2.364196      3.926658  1.897470       2.352801  12.58677 5.932741  14.22817 5.615177  -1.641398      8.168697 
1 1 1 25 30 6  o 11.11320 3.600959  -1.101461      1.873405  -2.987824      2.823712  0.3817195      2.503829  9.996768 4.809938  12.22962 5.360235  -2.232854      7.201918 
1 1 1 25 30 7  o 12.96640 3.960862  1.073250       1.880206  1.292744       2.588226  0.8279859      2.735945  13.13967 5.597777  12.79312 5.605230  0.3465500      7.921724 
1 1 1 25 30 8  o 16.05062 4.389905  3.754398       2.059333  4.901686       2.897559  2.583404       2.927341  17.73882 6.383391  14.36242 6.028049  3.376396       8.779810 
1 1 1 25 30 9  o 18.06015 4.444480  4.876515       2.016830  3.630267       2.820600  6.180271       2.884944  15.92266 6.181203  20.19764 6.387985  -4.274971      8.888961 
1 1 1 25 31 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 25 31 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 25 31 2  o 12.71836 5.978753  -2.492917      3.936305  -2.492917      3.936305  ?              ?         12.71836 5.978753  ?        ?         ?              ?        
1 1 1 25 31 3  o 12.08569 3.650911  0.9058256      1.030362  -0.2780024     3.621103  1.010118       1.074790  13.67758 6.188173  10.49380 3.875967  3.183778       7.301822 
1 1 1 25 31 4  o 21.99314 3.887466  6.660468       1.774853  3.294322       3.411004  7.910191       2.078369  17.04723 6.750478  26.93905 3.857539  -9.891821      7.774932 
1 1 1 25 31 5  o 12.00255 3.711914  0.4283855      1.651629  0.2077982      2.748794  0.5530204      2.066196  12.42134 5.514514  11.58376 4.970246  0.8375721      7.423828 
1 1 1 25 31 6  o 28.47355 3.452721  9.787493       1.889942  7.866455       2.655954  11.75800       2.689934  24.87177 5.486583  32.07532 4.193152  -7.203545      6.905441 
1 1 1 25 31 7  o 11.96738 3.746341  0.7845792E-01  1.837413  -1.888711      2.442858  2.641224       2.788251  9.465404 4.534614  14.46936 5.964692  -5.003952      7.492682 
1 1 1 25 31 8  o 23.39666 3.908050  7.403445       1.955797  4.363197       2.739391  10.56436       2.793224  17.36166 6.210782  29.43165 4.745271  -12.07000      7.816100 
1 1 1 25 32 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 25 32 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 25 32 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 25 32 3  o 17.38321 6.264779  3.760352       2.791795  3.760352       2.791795  ?              ?         17.38321 6.264779  ?        ?         ?              ?        
1 1 1 25 32 4  o 15.86646 5.959007  3.059501       2.561578  3.059501       2.561578  ?              ?         15.86646 5.959007  ?        ?         ?              ?        
1 1 1 25 32 5  o 11.52534 3.516360  0.5926827      1.478708  0.9641215      2.134746  0.2500723      2.050232  12.07494 5.111518  10.97575 4.830272  1.099191       7.032720 
1 1 1 25 32 6  o 10.11239 3.295358  -0.8829472     1.628679  -2.933028      2.451272  0.7373751      2.179249  8.791038 4.286727  11.43374 5.006147  -2.642702      6.590716 
1 1 1 25 32 7  o 14.36105 4.023623  2.316581       1.847699  0.4573064      2.802889  3.745503       2.457189  12.21264 5.489099  16.50946 5.884553  -4.296827      8.047246 
1 1 1 25 32 8  o 9.424404 3.210396  -2.391576      1.822001  -3.667865      2.599329  -1.158787      2.554648  8.675348 4.273198  10.17346 4.792323  -1.498113      6.420793 
1 1 1 25 33 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 25 33 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 25 33 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 25 33 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 25 33 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 25 33 5  f 16.13425 5.925128  3.745357       2.507530  3.745357       2.507530  ?              ?         16.13425 5.925128  ?        ?         ?              ?        
1 1 1 25 33 6  o 16.92341 3.809332  4.088762       1.523723  2.215863       3.050302  4.711504       1.758894  14.32462 6.088987  19.52220 4.579112  -5.197580      7.618663 
1 1 1 25 33 7  o 14.22696 5.498675  0.000000       0.000000  ?              ?         2.631259       2.226985  ?        ?         14.22696 5.498675  ?              ?        
1 1 1 25 34 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 25 34 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 25 34 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 25 34 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 25 34 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 25 34 5  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 25 34 6  o 11.26947 5.087058  0.2936561      2.433310  0.2936561      2.433310  ?              ?         11.26947 5.087058  ?        ?         ?              ?        
1 1 1 25 35 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 25 35 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 25 35 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 25 35 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 25 35 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 25 36 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 25 36 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 25 36 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 26 0  0  o 77.50498 1.931338  60.21533       2.989643  60.21533       2.989643  60.21533       2.989643  77.50498 1.931338  77.50498 1.931338  0.000000       0.000000 
1 1 1 26 0  1  o 26.04212 4.541154  8.352539       1.142715  7.454604       3.847568  8.439404       1.196713  23.27954 8.836288  28.80470 2.099600  0.000000       0.000000 
1 1 1 26 0  2  o 30.22335 3.311087  4.947423       1.140295  17.32131       4.585194  4.131684       1.177281  40.74472 5.796819  19.70198 3.201576  0.000000       0.000000 
1 1 1 26 0  3  o 22.46224 4.755082  4.642675       1.034840  8.173314       4.140273  4.407409       1.068762  24.46442 9.123232  20.46007 2.685116  0.000000       0.000000 
1 1 1 26 0  4  o 7.675327 3.984919  -0.9146925     1.063367  -2.618916      4.693081  -0.8224639     1.091762  10.50047 7.221610  4.850188 3.371450  0.000000       0.000000 
1 1 1 26 0  5  o 18.42436 5.594086  2.874144       1.137549  7.587259       4.896587  2.605265       1.169547  22.56570 10.17900  14.28303 4.643615  0.000000       0.000000 
1 1 1 26 0  6  o 15.97015 4.568626  3.784082       1.193071  -0.1716895     5.201060  4.003795       1.225756  12.83347 8.416729  19.10683 3.556411  0.000000       0.000000 
1 1 1 26 0  7  o 49.87672 2.933356  23.46633       1.753399  28.41475       5.645747  22.93809       1.844614  52.02635 5.536880  47.72709 1.939399  0.000000       0.000000 
1 1 1 26 0  8  o 77.46831 1.503393  60.24116       2.319921  59.36938       3.163592  61.25535       3.412226  76.87276 2.060959  78.06386 2.189340  0.000000       0.000000 
1 1 1 26 0  9  o 5.625296 2.745824  -0.6733423     0.8972113 -0.5583467     1.075481  -0.9365706     1.627154  5.099876 3.493658  6.150715 4.237045  0.000000       0.000000 
1 1 1 26 0  10 o 25.47117 5.898417  6.606635       1.342073  6.401277       1.374723  10.77645       6.194667  24.73091 2.843535  26.21143 11.44900  0.000000       0.000000 
1 1 1 26 0  11 o 40.03667 1.762685  16.04874       1.260546  15.69608       1.482647  16.96848       2.394382  39.40340 1.890664  40.66994 2.975504  0.000000       0.000000 
1 1 1 26 0  12 o 30.94580 2.186362  9.741281       1.160693  9.460970       1.341953  10.57376       2.312616  30.38851 2.232038  31.50310 3.760149  0.000000       0.000000 
1 1 1 26 0  13 o 11.48761 4.314256  2.042130       1.228742  2.160244       1.376405  1.578552       2.726809  11.90282 5.396312  11.07241 6.732832  0.000000       0.000000 
1 1 1 26 0  14 o 35.05544 4.201879  15.48453       1.705593  16.12082       1.863526  12.20076       4.233441  39.65188 2.367383  30.45899 8.063414  0.000000       0.000000 
1 1 1 26 0  15 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 26 0  16 o 10.49887 4.448692  1.718084       1.513045  1.359391       1.809460  2.551884       2.758786  9.298404 5.570914  11.69934 6.937460  0.000000       0.000000 
1 1 1 26 1  0  o 14.73784 4.426430  2.694046       1.134998  2.694046       1.134998  2.694046       1.134998  14.73784 4.426430  14.73784 4.426430  0.000000       0.000000 
1 1 1 26 1  1  f 30.27957 1.122968  9.154434       0.6789910 9.718515       0.9942755 8.661486       0.9294732 31.15075 1.595909  29.40839 1.580286  1.742363       2.245936 
1 1 1 26 1  2  o 96.94742 1.229559  93.63380       2.364459  90.30962       3.125157  98.08415       3.615984  94.95522 1.645595  98.93961 1.827369  -3.984383      2.459118 
1 1 1 26 1  3  o 23.39804 1.822981  5.473418       0.8507777 5.795589       1.261048  5.204271       1.152614  24.02576 2.624367  22.77032 2.530957  1.255440       3.645962 
1 1 1 26 1  4  o 50.72097 1.143569  25.77045       1.159404  25.82573       1.613700  25.71147       1.666882  50.77864 1.588956  50.66330 1.645059  0.1153450      2.287138 
1 1 1 26 1  5  o 40.65951 1.253339  16.50433       1.017234  15.29416       1.392478  17.88921       1.489600  39.06675 1.782178  42.25226 1.762746  -3.185505      2.506678 
1 1 1 26 1  6  o 8.837833 2.629388  0.9046524E-01  0.7939936 0.3142005      1.062668  -0.1922895     1.194635  9.085876 3.703199  8.589789 3.733771  0.4960871      5.258776 
1 1 1 26 1  7  o 72.15620 1.041931  52.06278       1.499832  53.89909       2.215488  50.50921       2.037801  73.32344 1.510764  70.98895 1.435294  2.334488       2.083861 
1 1 1 26 1  8  o 19.90136 1.760163  4.008459       0.6972268 4.309190       0.9665116 3.682149       1.006776  20.69200 2.335472  19.11073 2.634059  1.581270       3.520327 
1 1 1 26 1  9  o 44.40819 2.727171  21.18631       1.256256  21.35583       1.308346  19.18371       4.496918  46.12456 1.418275  42.69181 5.266721  3.432747       5.454343 
1 1 1 26 1  10 o 22.28080 1.637666  4.938670       0.7207314 6.183533       1.089147  3.968873       0.9613160 24.75158 2.200157  19.81002 2.426338  4.941557       3.275333 
1 1 1 26 1  11 o 35.88616 1.184228  12.91119       0.8472623 13.55962       1.259701  12.37554       1.144925  36.70005 1.716211  35.07226 1.632238  1.627792       2.368455 
1 1 1 26 1  12 o 36.65710 1.242881  13.58151       0.9111516 13.49192       1.292939  13.66989       1.284231  36.53440 1.769481  36.77980 1.745837  -0.2453957     2.485762 
1 1 1 26 1  13 o 41.50098 1.244523  17.43941       1.032555  17.81378       1.486479  17.09034       1.435367  41.92722 1.772690  41.07475 1.747261  0.8524628      2.489047 
1 1 1 26 1  14 o 13.52931 3.050356  2.023585       0.9319600 1.858754       1.384452  2.160171       1.260265  13.14745 4.435893  13.91116 4.188264  -0.7637062     6.100713 
1 1 1 26 1  15 o 27.64088 1.931138  7.997370       1.059886  9.018360       1.621950  7.236478       1.400192  29.12972 2.784013  26.15205 2.677022  2.977673       3.862276 
1 1 1 26 1  16 o 10.87138 3.149604  0.9739774      1.095396  1.309031       1.579591  0.6635819      1.520356  11.50217 4.581401  10.24058 4.323284  1.261584       6.299208 
1 1 1 26 2  0  o 54.47211 1.331186  29.74094       1.448328  29.74094       1.448328  29.74094       1.448328  54.47211 1.331186  54.47211 1.331186  0.000000       0.000000 
1 1 1 26 2  1  o 50.53978 1.078485  25.51932       1.033210  25.39425       1.270875  25.76315       1.774433  50.36868 1.261573  50.71089 1.749558  -0.3422165     2.156970 
1 1 1 26 2  2  o 48.58353 1.256233  23.54362       1.216464  24.85662       1.813093  22.46868       1.640506  49.80779 1.820090  47.35926 1.731980  2.448524       2.512465 
1 1 1 26 2  3  o 13.63713 2.573306  1.958856       0.7227516 2.300974       0.9813964 1.553400       1.068386  14.82677 3.382995  12.44749 3.878527  2.379272       5.146613 
1 1 1 26 2  4  o 29.59620 1.402939  8.782696       0.8277814 8.800568       1.127180  8.761771       1.219593  29.63187 1.901972  29.56054 2.062874  0.7133675E-01  2.805877 
1 1 1 26 2  5  o 65.09148 1.765227  40.88363       1.855356  39.78700       2.068211  45.40377       4.198943  63.02012 1.640913  67.16284 3.125942  -4.142719      3.530454 
1 1 1 26 2  6  o 35.43904 1.379009  12.63380       0.8683032 12.67737       1.017651  12.51717       1.664967  35.57639 1.430234  35.30169 2.358197  0.2746925      2.758018 
1 1 1 26 2  7  o 16.71288 2.357456  2.998424       0.7459090 3.351000       0.9513566 2.435859       1.201721  18.23560 2.608515  15.19016 3.927601  3.045442       4.714913 
1 1 1 26 2  8  o 47.11697 0.9962719 22.24884       0.9386997 21.73970       1.319343  22.77080       1.335855  46.57057 1.416499  47.66338 1.401343  -1.092812      1.992544 
1 1 1 26 2  9  o 32.81789 1.170366  10.81997       0.7677767 10.63473       1.065398  11.02012       1.107421  32.52764 1.637682  33.10814 1.672430  -0.5805016     2.340732 
1 1 1 26 2  10 o 53.44195 1.344139  28.52822       1.295491  28.22820       1.527533  29.29686       2.445028  53.02425 1.440410  53.85966 2.269814  -0.8354111     2.688278 
1 1 1 26 2  11 o 9.281652 2.543657  0.4954697      0.6845552 0.9682063      1.035288  0.1282115      0.9125090 10.53393 3.813154  8.029378 3.367585  2.504549       5.087315 
1 1 1 26 2  12 o 20.27649 2.019476  4.230620       0.8156553 4.187813       1.204836  4.266838       1.108231  20.15524 2.988890  20.39774 2.716554  -0.2425003     4.038952 
1 1 1 26 2  13 o 24.34240 3.373647  9.101297       1.234390  2.854860       2.996232  10.37823       1.354698  16.77442 6.404709  31.91038 2.122660  -15.13596      6.747294 
1 1 1 26 2  14 o 24.53252 1.949522  6.257859       0.9558058 6.465226       1.385187  6.069392       1.320555  24.91181 2.780181  24.15322 2.733704  0.7585964      3.899044 
1 1 1 26 2  15 o 22.27129 2.351940  5.318751       1.010548  6.730068       1.562424  4.303761       1.325006  24.97318 3.128205  19.56941 3.512950  5.403761       4.703879 
1 1 1 26 2  16 o 15.05056 3.159883  2.873019       1.066438  1.961259       1.569270  3.655425       1.453695  12.83609 4.689898  17.26503 4.236072  -4.428947      6.319767 
1 1 1 26 3  0  o 35.24898 1.555492  12.50629       1.091994  12.50629       1.091994  12.50629       1.091994  35.24898 1.555492  35.24898 1.555492  0.000000       0.000000 
1 1 1 26 3  1  o 61.65217 0.9615127 37.98559       1.181514  37.28918       1.599294  38.82240       1.753104  61.03357 1.310175  62.27077 1.407646  -1.237198      1.923025 
1 1 1 26 3  2  o 96.32840 1.466329  91.96314       2.455572  90.89802       2.833155  95.17934       4.923125  95.27883 1.486771  97.37796 2.527844  -2.099129      2.932658 
1 1 1 26 3  3  o 55.67162 1.518005  30.96843       1.435611  30.87074       1.641544  31.28613       2.960408  55.52549 1.478190  55.81776 2.651852  -0.2922707     3.036011 
1 1 1 26 3  4  o 21.22997 3.306838  5.920617       0.9949321 6.416064       1.064126  2.478298       2.804914  25.29446 2.103476  17.16547 6.270256  8.128994       6.613677 
1 1 1 26 3  5  o 11.37212 3.314145  0.7446331      0.9624482 1.100775       1.015892  -2.375545      3.006946  10.98454 3.796431  11.75971 5.433355  -0.7751665     6.628290 
1 1 1 26 3  6  o 18.91530 2.331614  3.593295       0.8820636 3.593295       0.8820636 ?              ?         18.91530 2.331614  ?        ?         ?              ?        
1 1 1 26 3  7  o 35.18325 1.501235  12.30246       1.049611  11.21697       1.391634  13.73470       1.598527  33.40709 2.082843  36.95941 2.162544  -3.552326      3.002471 
1 1 1 26 3  8  o 20.21817 1.674169  4.106826       0.6762716 4.354273       0.9808873 3.882638       0.9336455 20.79802 2.358127  19.63833 2.377100  1.159693       3.348338 
1 1 1 26 3  9  o 48.23068 0.9714189 23.34620       0.9369838 23.37625       1.333049  23.31686       1.317282  48.26042 1.381100  48.20094 1.366448  0.5948639E-01  1.942838 
1 1 1 26 3  10 o 40.36330 1.132869  16.40694       0.9095496 16.02188       1.349953  16.72707       1.230873  39.91734 1.690936  40.80927 1.508080  -0.8919258     2.265738 
1 1 1 26 3  11 o 9.552691 2.937846  -0.1201335E-01 0.9746658 0.3204364      1.131296  -0.9694546     1.919859  9.243427 3.803016  9.861954 4.478931  -0.6185265     5.875691 
1 1 1 26 3  12 o 17.54686 2.409627  3.289905       0.8161834 3.063622       1.254959  3.455776       1.074462  16.77483 3.824229  18.31890 2.932659  -1.544069      4.819254 
1 1 1 26 3  13 o 23.38254 1.962275  5.629269       0.9109622 5.795585       1.381735  5.501397       1.211564  23.64668 2.921625  23.11840 2.620344  0.5282803      3.924550 
1 1 1 26 3  14 o 7.677955 2.491412  -0.7835368     0.8845454 -0.3744363     1.233771  -1.216223      1.268838  8.158280 3.654976  7.197628 3.386692  0.9606519      4.982824 
1 1 1 26 3  15 o 21.24028 2.452502  4.987226       1.016889  5.492681       1.471015  4.524611       1.407298  22.48653 3.270882  19.99404 3.655187  2.492491       4.905004 
1 1 1 26 3  16 o 11.40806 3.518539  0.7562495      1.314480  0.6133325      1.499719  1.229952       2.730365  10.09587 4.279562  12.72025 5.586218  -2.624384      7.037079 
1 1 1 26 4  0  o 107.4634 1.594871  115.6475       3.426115  115.6475       3.426115  115.6475       3.426115  107.4634 1.594871  107.4634 1.594871  0.000000       0.000000 
1 1 1 26 4  1  f 55.43082 0.9624567 30.73932       1.066518  31.40767       1.536558  30.11799       1.481515  56.01138 1.371648  54.85027 1.350508  1.161106       1.924913 
1 1 1 26 4  2  o 54.90972 1.045634  30.21264       1.088015  30.26292       1.340020  30.11536       1.863862  54.98801 1.218466  54.83142 1.699629  0.1565895      2.091267 
1 1 1 26 4  3  o 26.95277 1.412104  7.316435       0.7458479 7.461472       0.9681173 7.104648       1.169870  27.28979 1.773772  26.61576 2.197701  0.6740208      2.824209 
1 1 1 26 4  4  o 41.43519 1.215402  17.19840       1.002570  17.17403       1.353995  17.22797       1.491680  41.40640 1.635007  41.46397 1.798766  -0.5757523E-01 2.430804 
1 1 1 26 4  5  o 40.82990 1.255634  16.42991       1.009016  15.25431       1.297429  18.22920       1.605103  39.01818 1.662595  42.64162 1.882085  -3.623444      2.511268 
1 1 1 26 4  6  o 34.28623 1.289734  11.95186       0.8344930 12.30821       1.031170  11.27557       1.420559  35.05299 1.470873  33.51947 2.119006  1.533524       2.579468 
1 1 1 26 4  7  o 38.32660 1.274799  14.74400       0.9063815 14.73909       1.093818  14.75476       1.619169  38.34444 1.426306  38.30875 2.113315  0.3569794E-01  2.549598 
1 1 1 26 4  8  o 51.97789 0.9730049 27.03810       1.010157  26.32647       1.386629  27.84286       1.474578  51.25223 1.352750  52.70355 1.398936  -1.451317      1.946010 
1 1 1 26 4  9  o 79.94089 1.088678  64.25967       1.737339  63.03984       2.521603  65.36198       2.397061  79.20550 1.591811  80.67627 1.485605  -1.470772      2.177357 
1 1 1 26 4  10 o 81.39497 1.087634  66.44631       1.768836  68.97540       2.571927  64.17640       2.436579  82.85890 1.551992  79.93104 1.524176  2.927864       2.175268 
1 1 1 26 4  11 o 12.77405 2.655489  1.727913       0.7249780 1.511139       1.093635  1.897852       0.9683135 12.20153 3.940624  13.34656 3.560614  -1.145030      5.310978 
1 1 1 26 4  12 o 9.281157 2.569757  0.5215315      0.7208911 -0.3504824E-01 1.089369  0.9551572      0.9615428 8.317585 3.589681  10.24473 3.678151  -1.927145      5.139514 
1 1 1 26 4  13 o 12.77570 3.074241  1.646232       0.9336791 2.008126       1.440213  1.383866       1.226280  13.71077 4.524338  11.84063 4.163435  1.870148       6.148481 
1 1 1 26 4  14 o 16.88718 2.650775  3.177090       0.8781447 3.979054       1.269201  2.440635       1.216259  19.06907 3.454944  14.70529 4.021169  4.363785       5.301550 
1 1 1 26 4  15 o 10.24396 2.937606  0.7664260      0.9366807 0.6821414      1.373254  0.8397549      1.280897  10.18624 4.190313  10.30168 4.118179  -0.1154394     5.875213 
1 1 1 26 4  16 o 21.15570 2.823150  5.008126       1.099400  6.523057       1.931067  4.281609       1.337284  23.12607 4.335203  19.18533 3.617556  3.940744       5.646299 
1 1 1 26 5  0  o 7.824142 4.233271  0.8814306      0.9135306 0.8814306      0.9135306 0.8814306      0.9135306 7.824142 4.233271  7.824142 4.233271  0.000000       0.000000 
1 1 1 26 5  1  o 72.71120 1.053352  52.59849       1.476993  51.68640       1.849475  54.20435       2.454046  71.85852 1.286886  73.56388 1.667969  -1.705360      2.106703 
1 1 1 26 5  2  o 12.19859 2.688758  1.386718       0.6960036 1.139510       0.8511677 1.885552       1.209098  10.78652 3.475739  13.61067 4.103281  -2.824142      5.377515 
1 1 1 26 5  3  o 72.86293 1.085468  53.53271       1.548459  55.06353       2.011136  51.30405       2.426620  74.16264 1.355896  71.56322 1.695438  2.599411       2.170936 
1 1 1 26 5  4  o 48.52633 1.157985  23.52064       1.118406  22.93672       1.501176  24.24906       1.676664  47.85481 1.568470  49.19785 1.704001  -1.343040      2.315970 
1 1 1 26 5  5  f 44.29713 1.255856  19.64914       1.088716  19.57281       1.400720  19.76562       1.730357  44.19931 1.584549  44.39496 1.948821  -0.1956520     2.511713 
1 1 1 26 5  6  o 44.95767 1.155690  20.17830       0.9744590 20.03428       1.185315  20.47858       1.711593  44.72782 1.325031  45.18753 1.893878  -0.4597130     2.311380 
1 1 1 26 5  7  o 40.53435 1.284265  15.66103       0.9381059 14.66869       1.093044  18.43603       1.827845  38.25161 1.428756  42.81709 2.134481  -4.565472      2.568531 
1 1 1 26 5  8  o 83.60481 1.065515  70.07323       1.781277  68.80091       2.488549  71.40999       2.550818  82.82761 1.502246  84.38201 1.511470  -1.554405      2.131029 
1 1 1 26 5  9  f 48.48420 1.033985  23.55203       0.9983294 24.11716       1.489866  23.09151       1.344933  49.00312 1.520175  47.96527 1.401987  1.037853       2.067970 
1 1 1 26 5  10 o 37.24075 1.141046  13.92562       0.8445805 14.05611       1.269737  13.82208       1.131085  37.38702 1.698099  37.09448 1.524601  0.2925377      2.282093 
1 1 1 26 5  11 o 25.72589 2.238641  6.540037       0.9594495 7.210008       2.069095  6.356517       1.082913  26.37716 3.922133  25.07461 2.159381  1.302549       4.477282 
1 1 1 26 5  12 f 19.31517 2.209382  3.843951       0.8247201 4.793776       1.250777  3.113372       1.096962  21.57915 2.898114  17.05120 3.335627  4.527948       4.418763 
1 1 1 26 5  13 o 30.58389 1.591403  9.601952       0.9663132 9.104787       1.432758  10.01680       1.308787  29.80873 2.403252  31.35906 2.086777  -1.550335      3.182807 
1 1 1 26 5  14 o 33.55981 1.657258  11.62978       1.111537  11.39252       1.591444  11.85577       1.553156  33.20166 2.396634  33.91798 2.289576  -0.7163200     3.314515 
1 1 1 26 5  15 o 16.95189 2.940414  3.396805       1.004008  4.236328       1.436803  2.595699       1.403543  19.17171 3.882759  14.73207 4.416822  4.439633       5.880828 
1 1 1 26 5  16 o 14.74125 6.092100  0.000000       0.000000  ?              ?         2.857814       2.918157  ?        ?         14.74125 6.092100  ?              ?        
1 1 1 26 6  0  o 23.84901 2.078422  5.823351       0.9770058 5.823351       0.9770058 5.823351       0.9770058 23.84901 2.078422  23.84901 2.078422  0.000000       0.000000 
1 1 1 26 6  1  o 39.27593 1.221113  15.18119       0.8912878 14.73952       1.069812  16.18334       1.611487  38.37038 1.394060  40.18149 2.005260  -1.811111      2.442227 
1 1 1 26 6  2  o 141.1180 1.650305  201.3298       4.251760  203.6176       5.082576  195.9966       7.759943  142.5592 1.782620  139.6767 2.777822  2.882477       3.300611 
1 1 1 26 6  3  o 106.2631 1.330639  113.3980       2.821469  117.5525       3.907441  108.8722       4.078364  108.3103 1.803818  104.2158 1.956691  4.094467       2.661278 
1 1 1 26 6  4  o 11.73525 3.381846  0.6646504      1.033839  0.3903315      2.403804  0.7269079      1.145162  13.15034 5.487593  10.32015 3.953967  2.830192       6.763692 
1 1 1 26 6  5  o 40.82584 1.313652  16.67089       1.070691  16.04859       1.461906  17.39092       1.572508  40.00792 1.827021  41.64376 1.888047  -1.635845      2.627305 
1 1 1 26 6  6  o 35.35073 1.513518  12.52144       1.066571  11.16616       1.474934  14.00694       1.544164  33.34495 2.211631  37.35651 2.066793  -4.011562      3.027036 
1 1 1 26 6  7  o 60.12248 1.258530  36.33771       1.510041  37.15015       2.082394  35.43673       2.192933  60.84102 1.711340  59.40395 1.845780  1.437073       2.517060 
1 1 1 26 6  8  o 63.01907 1.199121  39.84129       1.438471  39.77663       1.779215  39.96331       2.444240  62.98304 1.412455  63.05511 1.938177  -0.7207489E-01 2.398242 
1 1 1 26 6  9  o 32.59497 1.258069  10.63418       0.8173719 11.94178       1.198942  9.498697       1.117253  34.46219 1.739504  30.72775 1.817987  3.734436       2.516138 
1 1 1 26 6  10 o 43.96354 1.418656  19.85535       1.106290  18.66168       2.095862  20.31639       1.302528  42.94666 2.440076  44.98041 1.447884  -2.033752      2.837312 
1 1 1 26 6  11 f 49.12984 1.087782  24.13751       1.061822  25.45054       1.612606  23.13250       1.410828  50.29037 1.603295  47.96931 1.470553  2.321056       2.175565 
1 1 1 26 6  12 o 36.14200 1.316800  13.14953       0.9445354 13.81244       1.441201  12.65041       1.250546  36.91400 1.952106  35.37000 1.767806  1.544003       2.633601 
1 1 1 26 6  13 o 19.27154 3.211908  4.292970       1.167660  4.611640       1.391736  3.535370       2.145886  20.99014 3.315215  17.55295 5.502250  3.437187       6.423815 
1 1 1 26 6  14 o 16.77155 3.109779  3.245458       1.049784  3.279206       1.597927  3.219832       1.392434  16.76227 4.620402  16.78082 4.163508  -0.1855469E-01 6.219559 
1 1 1 26 6  15 o 13.34916 3.142919  2.013770       1.078889  0.7255107      1.574915  3.152929       1.480975  10.60963 4.435517  16.08868 4.453980  -5.479050      6.285837 
1 1 1 26 6  16 o 21.18604 3.397362  6.782535       1.444530  8.174882       1.703643  3.220878       2.724777  27.17482 3.134598  15.19726 6.028479  11.97756       6.794724 
1 1 1 26 7  0  o 45.10158 1.365756  20.40858       1.229466  20.40858       1.229466  20.40858       1.229466  45.10158 1.365756  45.10158 1.365756  0.000000       0.000000 
1 1 1 26 7  1  o 90.46310 1.132874  82.76116       1.986037  85.38519       2.536736  78.60568       3.192296  92.35214 1.373404  88.57407 1.802048  3.778069       2.265749 
1 1 1 26 7  2  o 85.43158 1.271281  73.52850       2.034429  74.28049       2.482625  71.99111       3.549703  86.13071 1.441196  84.73244 2.094654  1.398270       2.542562 
1 1 1 26 7  3  o 17.53544 2.725326  3.137088       0.8877986 3.478488       1.549100  2.970111       1.083367  18.18262 4.318318  16.88826 3.325918  1.294365       5.450652 
1 1 1 26 7  4  o 14.83935 2.550326  2.108843       0.7499518 1.378803       0.9429931 3.365220       1.237073  11.71859 3.642298  17.96010 3.570760  -6.241513      5.100653 
1 1 1 26 7  5  o 10.25532 2.643760  0.8448170      0.6824431 0.7761226      0.8513079 0.9683436      1.141579  9.600429 3.459498  10.91021 3.998719  -1.309783      5.287521 
1 1 1 26 7  6  o 38.43147 1.282955  15.02118       0.8942847 15.31317       1.066392  14.32917       1.641684  39.09641 1.363798  37.76653 2.173465  1.329887       2.565910 
1 1 1 26 7  7  o 23.94088 1.815150  5.791818       0.8022469 5.815309       0.9656116 5.739470       1.441477  24.05631 2.006982  23.82545 3.025079  0.2308636      3.630300 
1 1 1 26 7  8  o 61.07312 2.068624  37.92244       1.907654  37.99885       2.099221  37.56017       4.570829  61.50789 1.706465  60.63834 3.768926  0.8695488      4.137249 
1 1 1 26 7  9  o 63.64111 1.204297  41.25339       1.481473  38.49092       2.383212  42.99315       1.891294  61.83548 1.927059  65.44675 1.444911  -3.611271      2.408594 
1 1 1 26 7  10 o 18.11369 2.138259  3.461200       0.7278848 3.127011       1.162065  3.676972       0.9337548 17.17025 3.505236  19.05713 2.449883  -1.886879      4.276518 
1 1 1 26 7  11 o 21.89215 1.816647  4.935984       0.7774879 4.553236       1.207677  5.206906       1.016053  21.11390 2.859910  22.67041 2.240924  -1.556505      3.633294 
1 1 1 26 7  12 o 9.078081 2.658624  0.2586469      0.7887664 0.6186820      1.189978  -0.2350185E-01 1.053430  9.963334 3.973941  8.192828 3.532834  1.770506       5.317248 
1 1 1 26 7  13 o 12.08674 2.948480  1.387798       0.8646469 1.980212       1.344918  0.9704389      1.128855  13.57178 4.368638  10.60170 3.960952  2.970082       5.896960 
1 1 1 26 7  14 o 29.86282 1.748797  9.250607       1.041881  9.185782       1.422478  9.325633       1.530309  29.78699 2.387751  29.93865 2.555742  -0.1516552     3.497595 
1 1 1 26 7  15 o 11.14968 5.373994  0.000000       0.000000  ?              ?         -2.387041      3.562758  ?        ?         11.14968 5.373994  ?              ?        
1 1 1 26 7  16 o 25.06161 3.178815  6.979334       1.593324  6.979334       1.593324  ?              ?         25.06161 3.178815  ?        ?         ?              ?        
1 1 1 26 8  0  o 82.11757 1.712681  67.58150       2.810098  67.58150       2.810098  67.58150       2.810098  82.11757 1.712681  82.11757 1.712681  0.000000       0.000000 
1 1 1 26 8  1  o 26.74672 1.532817  7.044642       0.7847499 6.746158       0.9680148 7.616887       1.340330  25.94534 1.865489  27.54811 2.432708  -1.602777      3.065635 
1 1 1 26 8  2  o 77.88749 1.230429  60.77422       1.916510  61.99355       2.724939  59.58066       2.696002  78.66117 1.732074  77.11381 1.748067  1.547363       2.460857 
1 1 1 26 8  3  o 53.35900 1.066971  28.99597       1.094331  30.41357       1.388733  26.67365       1.777472  55.12049 1.259725  51.59752 1.722440  3.522968       2.133942 
1 1 1 26 8  4  f 18.80331 2.005362  3.514677       0.7403306 3.348631       0.9501082 3.771315       1.181189  18.25348 2.602541  19.35315 3.051671  -1.099674      4.010725 
1 1 1 26 8  5  o 64.99642 1.126228  42.21231       1.394680  41.94513       1.724649  42.71724       2.370873  64.71959 1.332401  65.27325 1.816114  -0.5536652     2.252457 
1 1 1 26 8  6  o 63.84012 1.131153  40.72697       1.387888  40.35046       1.733440  41.39939       2.316522  63.45539 1.365873  64.22485 1.803447  -0.7694626     2.262306 
1 1 1 26 8  7  o 34.34195 1.422728  11.72530       0.8896363 11.55198       1.054644  12.15287       1.656483  33.93970 1.553703  34.74420 2.383826  -0.8044968     2.845456 
1 1 1 26 8  8  o 12.25884 3.060396  0.8046252      1.073257  2.647418       1.594077  -0.7233601     1.451545  15.83929 4.698645  8.678396 3.922604  7.160892       6.120791 
1 1 1 26 8  9  o 12.84502 2.559046  1.685189       0.6872705 2.178241       1.048952  1.314323       0.9097399 14.31172 3.652034  11.37833 3.585737  2.933392       5.118092 
1 1 1 26 8  10 o 12.21562 3.849324  0.4844070      1.056330  -2.120011      4.405602  0.6432664      1.088069  14.59665 6.675633  9.834582 3.834721  4.762066       7.698647 
1 1 1 26 8  11 o 36.95641 1.221503  13.61685       0.8789582 14.45513       1.433855  13.11222       1.112493  37.82507 1.895376  36.08775 1.541371  1.737316       2.443006 
1 1 1 26 8  12 o 13.54171 2.701119  2.033497       0.7682520 1.608518       1.222693  2.310725       0.9875357 12.48757 4.168694  14.59585 3.436009  -2.108277      5.402237 
1 1 1 26 8  13 o 20.07625 2.201557  4.170949       0.8808666 4.672377       1.302307  3.748083       1.195945  21.19183 3.072664  18.96067 3.153752  2.231159       4.403114 
1 1 1 26 8  14 o 11.18697 2.984498  1.062969       0.9268618 1.697715       1.390291  0.5551699      1.243517  12.61177 4.433271  9.762177 3.996877  2.849590       5.968997 
1 1 1 26 8  15 o 10.95010 3.512611  0.3043937      1.480402  0.5392149      1.672951  -0.5431904     3.178381  10.29079 4.444955  11.60941 5.440231  -1.318615      7.025222 
1 1 1 26 9  0  o 46.28032 1.488422  21.50003       1.374562  21.50003       1.374562  21.50003       1.374562  46.28032 1.488422  46.28032 1.488422  0.000000       0.000000 
1 1 1 26 9  1  o 147.0236 1.567567  216.5151       4.531101  215.1115       5.881514  218.5644       7.106891  146.4794 2.007625  147.5678 2.408009  -1.088348      3.135134 
1 1 1 26 9  2  o 83.75394 1.212087  70.01505       2.000170  68.78831       2.602545  71.78519       3.126257  82.87366 1.570188  84.63422 1.846923  -1.760559      2.424173 
1 1 1 26 9  3  o 31.81426 1.410712  10.15549       0.8689720 10.17580       1.099600  10.12171       1.418105  31.86744 1.725273  31.76108 2.232458  0.1063538      2.821424 
1 1 1 26 9  4  o 30.87640 1.475123  9.908823       0.8295701 10.45959       1.002439  8.712010       1.477709  32.31036 1.551265  29.44244 2.509489  2.867922       2.950247 
1 1 1 26 9  5  o 21.06768 1.899246  4.439363       0.6903501 4.414353       0.7947990 4.516201       1.393124  20.97910 1.894264  21.15627 3.292462  -0.1771622     3.798491 
1 1 1 26 9  6  o 18.94648 2.149925  3.232074       0.7449757 2.518961       0.8786057 5.056240       1.405229  15.54149 2.933806  22.35146 3.143483  -6.809965      4.299850 
1 1 1 26 9  7  o 22.24895 2.276805  4.910596       0.9570161 3.443671       1.245466  7.025373       1.495409  18.11917 3.563845  26.37874 2.834496  -8.259579      4.553609 
1 1 1 26 9  8  f 33.76086 1.514920  11.52681       0.9536781 11.58017       1.157768  11.41418       1.681987  33.93607 1.705807  33.58564 2.504027  0.3504333      3.029840 
1 1 1 26 9  9  f 30.77699 4.589330  13.76239       1.231149  14.12450       1.259171  5.897183       5.868365  37.48177 1.679711  24.07220 9.023657  13.40957       9.178660 
1 1 1 26 9  10 o 8.500629 2.517884  0.1984573E-02  0.7186537 0.6315685      1.147778  -0.4039893     0.9216796 9.978042 3.926965  7.023217 3.152443  2.954825       5.035768 
1 1 1 26 9  11 o 32.82237 1.477218  10.72456       0.9134632 11.51788       1.609543  10.34763       1.109443  33.63071 2.392966  32.01403 1.732745  1.616684       2.954436 
1 1 1 26 9  12 o 14.82197 2.614921  2.446861       0.7536324 2.156086       1.273118  2.603718       0.9350639 14.05580 4.205092  15.58814 3.109413  -1.532344      5.229843 
1 1 1 26 9  13 o 9.673819 2.788008  0.4968881      0.8475052 0.4024984      1.265759  0.5735915      1.141028  9.676988 4.006514  9.670650 3.878117  0.6338120E-02  5.576015 
1 1 1 26 9  14 o 30.38717 3.222839  10.75121       1.480194  10.89390       1.662161  10.20448       3.253630  32.29228 2.573620  28.48207 5.909589  3.810207       6.445677 
1 1 1 26 9  15 o 10.56677 4.592463  0.5165200      1.806821  0.5165200      1.806821  ?              ?         10.56677 4.592463  ?        ?         ?              ?        
1 1 1 26 10 0  o 96.70969 1.681610  93.69659       3.250363  93.69659       3.250363  93.69659       3.250363  96.70969 1.681610  96.70969 1.681610  0.000000       0.000000 
1 1 1 26 10 1  o 26.54850 1.751401  6.940486       0.9194306 5.709377       1.215259  8.588500       1.406050  23.84484 2.548264  29.25216 2.403327  -5.407324      3.502803 
1 1 1 26 10 2  o 42.46767 1.301458  17.76562       1.049020  17.12981       1.283094  19.04733       1.821755  41.35518 1.551310  43.58015 2.090120  -2.224976      2.602915 
1 1 1 26 10 3  o 12.90685 2.746809  1.388013       0.6543691 1.126504       0.7333433 2.409771       1.449564  10.54472 3.198955  15.26899 4.466155  -4.724273      5.493619 
1 1 1 26 10 4  o 29.70490 1.396466  8.924014       0.7594022 9.035254       0.9098729 8.668617       1.378677  30.03138 1.514871  29.37843 2.346411  0.6529465      2.792933 
1 1 1 26 10 5  o 45.87611 1.477982  21.09105       1.356082  21.09105       1.356082  ?              ?         45.87611 1.477982  ?        ?         ?              ?        
1 1 1 26 10 6  o 54.12784 1.173122  29.42212       1.173866  29.46237       1.413115  29.33249       2.108502  54.22263 1.303068  54.03305 1.951122  0.1895752      2.346245 
1 1 1 26 10 7  o 48.35294 1.245010  22.68893       1.083459  21.73818       1.266652  25.28125       2.091562  46.56791 1.360005  50.13796 2.085807  -3.570057      2.490021 
1 1 1 26 10 8  o 12.06867 3.719391  0.7501666      0.9308274 0.9442582      0.9520014 -3.468062      4.438123  10.29433 3.663445  13.84302 6.474152  -3.548690      7.438782 
1 1 1 26 10 9  o 14.76660 3.035861  2.374016       0.9238678 2.618324       1.099900  1.788678       1.702499  15.68714 3.582874  13.84607 4.901922  1.841068       6.071723 
1 1 1 26 10 10 o 9.309134 2.575721  0.3229443      0.7085684 1.153714       1.151135  -0.1838392     0.8990771 11.28922 4.027318  7.329044 3.212176  3.960178       5.151443 
1 1 1 26 10 11 o 16.29942 3.437926  1.978641       0.8057482 4.620640       2.605917  1.699354       0.8472667 20.02571 6.021266  12.57314 3.319895  7.452569       6.875852 
1 1 1 26 10 12 o 35.27662 1.315218  12.63668       0.8887166 12.57609       1.485291  12.67047       1.109178  35.13781 2.113523  35.41543 1.565954  -0.2776184     2.630435 
1 1 1 26 10 13 o 15.42719 4.595120  1.520672       1.095278  2.785473       5.949342  1.476301       1.114325  18.94734 8.283884  11.90705 3.979672  7.040287       9.190241 
1 1 1 26 10 14 o 13.29760 3.826373  1.622906       1.404710  1.772974       1.560774  0.9830781      3.222757  12.83322 4.678327  13.76198 6.056218  -0.9287605     7.652745 
1 1 1 26 10 15 o 11.05919 3.585248  -0.5869389E-01 1.443573  -0.1938122     1.609409  0.4974519      3.265155  9.261997 4.161333  12.85638 5.839464  -3.594378      7.170497 
1 1 1 26 11 0  o 8.420128 4.726595  0.9762686      1.186679  0.9762686      1.186679  0.9762686      1.186679  8.420128 4.726595  8.420128 4.726595  0.000000       0.000000 
1 1 1 26 11 1  o 70.08488 1.167255  49.38321       1.619659  50.50796       2.157276  47.93013       2.452013  71.01274 1.518936  69.15704 1.772787  1.855705       2.334510 
1 1 1 26 11 2  o 56.29348 1.149050  32.12355       1.223668  32.94029       1.513952  30.58463       2.078152  57.35641 1.319776  55.23056 1.881343  2.125851       2.298099 
1 1 1 26 11 3  o 66.31358 1.200418  44.74556       1.431395  45.64303       1.697287  42.53514       2.663676  67.51701 1.256933  65.11017 2.045514  2.406837       2.400835 
1 1 1 26 11 4  o 36.30682 1.255570  13.03017       0.7838885 12.85616       0.8991749 13.58123       1.600144  35.83233 1.254698  36.78131 2.175213  -0.9489822     2.511139 
1 1 1 26 11 5  o 38.51226 1.187610  14.39231       0.7666515 14.00492       0.8667567 15.78477       1.643310  37.39383 1.158957  39.63069 2.073280  -2.236858      2.375220 
1 1 1 26 11 6  o 9.647473 2.693220  0.5890311      0.7305245 0.8629870      0.8396210 -0.2644610     1.481982  9.812346 3.445582  9.482601 4.140254  0.3297443      5.386440 
1 1 1 26 11 7  o 51.36287 3.697797  24.39289       1.297635  24.20291       1.315991  31.06091       7.796540  49.12881 1.339327  53.59693 7.273308  -4.468121      7.395594 
1 1 1 26 11 8  o 21.61730 2.329784  5.216794       0.8618153 5.774815       1.038211  3.980190       1.545524  23.92974 2.169290  19.30486 4.123803  4.624876       4.659567 
1 1 1 26 11 9  o 21.44931 2.535164  5.193089       0.9359386 5.779166       1.126991  3.890485       1.680156  23.90998 2.356737  18.98865 4.489324  4.921333       5.070329 
1 1 1 26 11 10 o 10.94149 3.181294  0.2380898      1.026414  -0.1839537     1.206204  1.345785       1.954125  8.553576 3.734918  13.32941 5.151011  -4.775834      6.362587 
1 1 1 26 11 11 o 16.63809 2.476669  2.812071       0.7571837 3.542689       1.350995  2.477462       0.9142754 18.04667 3.855934  15.22951 3.109234  2.817158       4.953339 
1 1 1 26 11 12 o 20.31026 2.173588  4.610895       0.7852840 3.583261       1.318054  5.176410       0.9777674 18.09372 3.766700  22.52679 2.170233  -4.433067      4.347176 
1 1 1 26 11 13 o 11.01979 3.337750  0.2170316      1.355317  1.022234       1.723660  -1.087118      2.193627  11.86450 4.762915  10.17509 4.677280  1.689404       6.675501 
1 1 1 26 11 14 o 24.49983 3.520464  9.174870       1.565882  11.12146       1.820416  3.637268       3.070398  32.33083 2.815294  16.66883 6.453588  15.66200       7.040929 
1 1 1 26 11 15 o 12.89377 3.840250  1.421526       1.503791  1.231729       1.728497  2.012458       3.049953  11.66454 4.733494  14.12300 6.048481  -2.458463      7.680501 
1 1 1 26 12 0  o 18.02445 8.123342  4.806123       3.118548  4.806123       3.118548  4.806123       3.118548  18.02445 8.123342  18.02445 8.123342  0.000000       0.000000 
1 1 1 26 12 1  o 45.40474 2.020610  21.44344       1.105075  21.62744       1.168296  19.88002       3.405468  46.47670 1.256863  44.33278 3.840801  2.143921       4.041219 
1 1 1 26 12 2  o 70.34086 1.114783  49.26699       1.527881  48.24238       1.942405  50.92973       2.474410  69.40244 1.399378  71.27928 1.735715  -1.876846      2.229566 
1 1 1 26 12 3  o 61.88373 1.118655  37.55245       1.240067  36.57336       1.450206  40.21568       2.391792  60.44134 1.199680  63.32612 1.888472  -2.884781      2.237310 
1 1 1 26 12 4  o 49.93403 1.111480  25.12469       0.9454792 25.24377       1.084613  24.74781       1.929536  50.21405 1.079989  49.65401 1.942981  0.5600433      2.222961 
1 1 1 26 12 5  o 41.90791 2.893134  20.35797       0.9886227 20.62840       1.015014  15.35953       4.363754  45.38341 1.118266  38.43241 5.677180  6.950996       5.786267 
1 1 1 26 12 6  f 70.08023 1.896510  52.90483       1.761155  54.14499       1.896001  45.10498       4.754943  73.50960 1.289628  66.65087 3.567052  6.858727       3.793020 
1 1 1 26 12 7  o 10.99768 2.708796  1.160283       0.7596290 1.626336       0.8674514 -0.3726382     1.573214  12.42048 3.395762  9.574875 4.221268  2.845609       5.417592 
1 1 1 26 12 8  f 29.62803 1.789040  9.458398       0.9404152 10.30109       1.129950  7.559188       1.696332  32.00373 1.765341  27.25233 3.112270  4.751406       3.578079 
1 1 1 26 12 9  o 18.46389 2.669810  3.429319       0.8895239 3.217818       1.050409  3.965516       1.672494  17.77388 2.954924  19.15391 4.447467  -1.380032      5.339620 
1 1 1 26 12 10 o 24.31586 2.169635  5.943299       0.9714970 5.772627       1.158806  6.346987       1.782182  23.84629 2.429740  24.78542 3.595222  -0.9391289     4.339269 
1 1 1 26 12 11 o 16.02643 2.634642  2.721489       0.8021170 3.080973       1.351373  2.525948       0.9966764 16.74428 4.069426  15.30859 3.347405  1.435693       5.269284 
1 1 1 26 12 12 o 21.48420 4.720953  4.434285       0.8865163 5.885911       6.678374  4.408247       0.8944316 22.17682 9.193639  20.79158 2.150946  1.385235       9.441905 
1 1 1 26 12 13 o 14.50632 4.305513  0.5234499E-01  1.598779  -0.8640720     1.735407  5.194461       4.110794  9.119408 4.178635  19.89323 7.529194  -10.77382      8.611026 
1 1 1 26 12 14 o 11.57420 3.668557  0.3078316      1.418113  0.2669533      1.570657  0.4881450      3.298744  9.939790 4.300302  13.20861 5.944801  -3.268816      7.337115 
1 1 1 26 12 15 o 22.80839 3.898689  6.938584       1.643223  6.880017       1.913649  7.102995       3.206274  24.35527 3.928614  21.26151 6.735361  3.093761       7.797378 
1 1 1 26 13 0  o 7.941795 4.600862  0.8085901      1.168481  0.8085901      1.168481  0.8085901      1.168481  7.941795 4.600862  7.941795 4.600862  0.000000       0.000000 
1 1 1 26 13 1  o 57.28242 1.086866  32.69220       1.187132  32.27952       1.467104  33.47484       2.020379  56.77746 1.291977  57.78739 1.748114  -1.009926      2.173732 
1 1 1 26 13 2  o 48.19964 1.057175  23.18768       0.9683154 23.00074       1.193392  23.54793       1.656672  47.92948 1.244945  48.46980 1.708973  -0.5403214     2.114350 
1 1 1 26 13 3  o 77.44925 1.091162  61.15165       1.604980  63.63437       2.002693  56.69437       2.683402  79.71317 1.256187  75.18533 1.784525  4.527840       2.182323 
1 1 1 26 13 4  o 13.29126 2.410865  2.192100       0.6222801 2.592036       0.6884236 0.4057325      1.454942  16.05552 2.143884  10.52699 4.318892  5.528531       4.821729 
1 1 1 26 13 5  o 56.62453 1.143640  32.69170       1.112788  33.21511       1.285539  31.12731       2.222456  57.58968 1.116119  55.65937 1.996479  1.930313       2.287281 
1 1 1 26 13 6  o 36.37531 1.528310  13.12069       1.094787  12.26836       1.410969  14.41011       1.735436  34.92764 2.019847  37.82299 2.294155  -2.895355      3.056620 
1 1 1 26 13 7  o 44.32578 1.402731  19.82157       1.223869  19.94811       1.598314  19.64222       1.902875  44.52694 1.794772  44.12463 2.156250  0.4023056      2.805463 
1 1 1 26 13 8  f 24.24214 2.379636  6.292176       1.076579  7.127419       1.406521  5.110572       1.672923  26.51824 2.651989  21.96605 3.951915  4.552185       4.759273 
1 1 1 26 13 9  o 24.67719 2.004989  6.294633       0.9153787 6.459783       1.111046  5.945631       1.615134  25.27738 2.197708  24.07699 3.354103  1.200382       4.009979 
1 1 1 26 13 10 o 26.92477 2.122975  7.470157       1.006936  7.499090       1.176291  7.390818       1.947910  27.19372 2.162798  26.65582 3.653818  0.5378990      4.245949 
1 1 1 26 13 11 o 23.20697 3.783879  6.374370       1.702513  5.020113       2.892850  7.091985       2.105820  20.59229 6.375260  25.82165 4.077624  -5.229361      7.567758 
1 1 1 26 13 12 o 23.54618 2.961241  5.829954       1.318169  5.267500       1.639425  6.858538       2.217013  22.32195 3.672226  24.77040 4.646563  -2.448452      5.922482 
1 1 1 26 13 13 o 9.471661 3.083255  -0.9144443     1.330742  -0.7391587     1.710438  -1.183260      2.118175  9.155204 4.176472  9.788117 4.536840  -0.6329136     6.166509 
1 1 1 26 13 14 o 27.19375 3.554229  8.287991       1.429530  7.858520       1.566066  10.43381       3.500572  27.06487 2.893172  27.32263 6.493052  -0.2577629     7.108458 
1 1 1 26 13 15 o 9.625934 3.168535  -1.063821      1.562321  0.4420881      1.805079  -5.560297      3.119126  10.41692 4.558583  8.834950 4.402020  1.581966       6.337070 
1 1 1 26 14 0  f 29.19834 4.040899  6.921265       1.202905  6.444818       1.249239  12.98894       4.458101  24.97144 2.549210  33.42524 7.669224  0.000000       0.000000 
1 1 1 26 14 1  o 46.92027 1.096063  21.97313       0.9663878 21.80841       1.177539  22.31294       1.691318  46.66806 1.261611  47.17248 1.792695  -0.5044174     2.192126 
1 1 1 26 14 2  o 41.91690 1.094893  17.27798       0.8319948 16.84193       0.9808017 18.39692       1.571144  41.01093 1.195781  42.82288 1.834467  -1.811958      2.189786 
1 1 1 26 14 3  o 19.71139 2.094577  4.240698       0.6629759 4.471316       0.7634418 3.533365       1.337029  21.10517 1.808661  18.31761 3.778593  2.787554       4.189155 
1 1 1 26 14 4  o 21.45436 1.850854  4.465432       0.6178847 4.365432       0.6814752 4.927487       1.464863  20.85950 1.633488  22.04922 3.321801  -1.189716      3.701709 
1 1 1 26 14 5  o 45.81724 1.138479  20.78993       0.8780912 20.56575       0.9982440 21.55667       1.846096  45.31628 1.101419  46.31819 1.992841  -1.001904      2.276958 
1 1 1 26 14 6  o 27.00117 1.528200  7.083544       0.6843161 6.883482       0.7703055 7.832547       1.490467  26.18752 1.470749  27.81481 2.679268  -1.627285      3.056400 
1 1 1 26 14 7  o 44.99098 1.326441  20.25991       1.052274  20.13783       1.225228  20.60309       2.054237  44.80016 1.367437  45.18180 2.273301  -0.3816376     2.652882 
1 1 1 26 14 8  o 27.08058 1.819691  7.448804       0.8986553 7.479436       1.072021  7.376397       1.648191  27.24611 1.967291  26.91504 3.061840  0.3310738      3.639381 
1 1 1 26 14 9  o 13.28715 3.172409  1.767146       0.9751464 1.939872       1.184927  1.404685       1.716501  13.57243 4.056093  13.00187 4.879020  0.5705576      6.344819 
1 1 1 26 14 10 o 34.43713 1.733150  11.86436       1.121248  11.42787       1.357943  12.79951       1.987620  33.57176 2.022448  35.30249 2.815127  -1.730724      3.466300 
1 1 1 26 14 11 o 11.59061 3.259639  0.6425825      1.249246  1.851430       1.625118  -1.103585      1.953179  13.54645 4.789895  9.634761 4.422430  3.911692       6.519278 
1 1 1 26 14 12 o 16.79457 4.000914  3.413375       1.570025  4.075789       1.698505  -0.4748609     4.115082  19.00348 4.527192  14.58567 6.598014  4.417805       8.001828 
1 1 1 26 14 13 o 14.17688 4.296382  1.331075       1.869991  1.830921       4.026246  1.193595       2.111555  15.71339 6.842779  12.64036 5.197306  3.073022       8.592765 
1 1 1 26 14 14 o 10.31274 3.380449  -0.1258268     1.353394  0.5719456E-01  1.486295  -1.014111      3.274388  9.190223 4.070666  11.43526 5.398094  -2.245037      6.760898 
1 1 1 26 14 15 o 12.00946 5.553273  0.000000       0.000000  ?              ?         0.5217914E-01  3.149441  ?        ?         12.00946 5.553273  ?              ?        
1 1 1 26 15 0  o 8.055726 3.996690  -0.6443235     1.266790  -0.5574957     1.334332  -1.437432      4.032746  5.856964 3.972201  10.25449 6.936552  0.000000       0.000000 
1 1 1 26 15 1  o 12.97672 2.677944  1.519818       0.7175025 1.036029       0.8715469 2.537285       1.263929  10.45045 3.519551  15.50299 4.037116  -5.052533      5.355889 
1 1 1 26 15 2  o 15.09085 2.280652  2.627922       0.5903686 2.906617       0.6790212 1.764766       1.194988  17.00815 1.996164  13.17355 4.101320  3.834606       4.561305 
1 1 1 26 15 3  o 28.14028 1.456235  8.073654       0.7072588 8.188968       0.8185231 7.733879       1.405028  28.58028 1.431972  27.70028 2.536127  0.8800049      2.912470 
1 1 1 26 15 4  o 55.22754 1.113367  29.71856       1.010900  29.08584       1.135570  32.13483       2.219111  53.89595 1.053484  56.55912 1.961763  -2.663162      2.226733 
1 1 1 26 15 5  o 30.09782 1.423017  8.980504       0.7002457 8.885637       0.7870787 9.340693       1.533640  29.77148 1.321867  30.42416 2.520431  -0.6526871     2.846033 
1 1 1 26 15 6  o 33.64632 1.498415  11.12709       0.9772601 10.31474       1.220246  12.58005       1.631932  32.00504 1.906334  35.28759 2.312331  -3.282547      2.996829 
1 1 1 26 15 7  o 52.95394 1.410045  28.11089       1.482820  27.13050       1.968645  29.39644       2.254310  51.91105 1.896172  53.99683 2.087447  -2.085781      2.820089 
1 1 1 26 15 8  o 12.99414 3.138010  1.628898       0.9989591 2.080492       1.361911  1.102974       1.469724  14.11505 4.375189  11.87323 4.499573  2.241826       6.276021 
1 1 1 26 15 9  f 15.49689 3.078219  2.594025       1.109240  3.987347       1.479757  0.8068708      1.675891  19.26887 3.975473  11.72491 4.700782  7.543960       6.156439 
1 1 1 26 15 10 o 26.75910 2.294324  7.294885       1.156563  7.047929       1.406396  7.810786       2.032737  26.22160 2.681751  27.29659 3.723427  -1.074995      4.588648 
1 1 1 26 15 11 o 13.35262 4.072371  0.4242260      1.439715  0.1349281      1.557372  2.124753       3.775821  10.06137 4.315987  16.64388 6.907177  -6.582512      8.144743 
1 1 1 26 15 12 o 20.04976 3.402656  4.701869       1.344636  5.166739       1.769663  4.066882       2.068267  21.49773 4.267589  18.60178 5.300939  2.895947       6.805312 
1 1 1 26 15 13 o 7.973283 2.718032  -1.842224      1.168287  -1.733405      1.403250  -2.088039      2.109058  7.080972 3.403033  8.865595 4.239123  -1.784623      5.436064 
1 1 1 26 15 14 o 10.76045 3.441405  0.1724525      1.425429  0.4187197      1.628154  -0.6358601     2.949728  10.12280 4.378877  11.39810 5.310226  -1.275291      6.882809 
1 1 1 26 16 0  o 44.29466 3.097240  18.88132       1.502311  18.57739       1.567681  22.29943       5.257291  42.94049 1.832615  45.64883 5.917187  0.000000       0.000000 
1 1 1 26 16 1  o 64.78685 1.071958  42.05396       1.323990  41.96460       1.640134  42.22109       2.243229  64.71584 1.267182  64.85787 1.729342  -0.1420364     2.143915 
1 1 1 26 16 2  o 86.23257 1.154417  74.13618       1.911953  72.96175       2.382199  76.26226       3.205193  85.31634 1.396098  87.14880 1.838920  -1.832466      2.308834 
1 1 1 26 16 3  f 18.59247 2.543159  3.617095       0.9083217 3.548055       1.229098  3.700174       1.348280  18.41597 3.464299  18.76897 3.724147  -0.3529949     5.086319 
1 1 1 26 16 4  o 36.79518 1.245804  13.90493       0.7360873 14.12452       0.8275604 13.07309       1.610694  37.55246 1.101872  36.03790 2.234722  1.514561       2.491607 
1 1 1 26 16 5  o 25.51558 1.798234  6.504177       0.9100792 5.971299       1.196871  7.234584       1.401251  24.30164 2.462531  26.72951 2.621169  -2.427866      3.596469 
1 1 1 26 16 6  o 25.50316 2.116456  6.664611       1.069742  7.239455       1.463388  6.004913       1.567677  26.72724 2.737634  24.27908 3.228452  2.448154       4.232912 
1 1 1 26 16 7  o 9.310627 2.621502  0.2376604      0.8310053 1.114826       1.020849  -1.485338      1.430749  10.94051 3.803321  7.680740 3.608856  3.259775       5.243004 
1 1 1 26 16 8  o 8.684610 2.754942  -1.027498      1.024649  -2.022377      1.360798  0.2751267      1.557106  6.882149 3.318119  10.48707 4.398739  -3.604923      5.509883 
1 1 1 26 16 9  o 20.87926 2.890473  4.609228       1.176313  3.101687       1.585519  6.454988       1.754384  16.80602 4.589224  24.95250 3.515446  -8.146484      5.780946 
1 1 1 26 16 10 o 32.52947 1.935230  10.92087       1.226401  11.08614       1.574584  10.66598       1.955416  32.94832 2.389475  32.11063 3.044811  0.8376884      3.870461 
1 1 1 26 16 11 o 17.65069 3.338743  3.705916       1.300395  5.060924       1.690482  1.741954       2.035195  21.45487 4.086611  13.84650 5.280949  7.608373       6.677485 
1 1 1 26 16 12 o 27.87248 2.886076  9.068015       1.455390  11.23287       1.927254  6.195150       2.220147  32.73106 2.944075  23.01390 4.964893  9.717165       5.772152 
1 1 1 26 16 13 o 9.862264 3.266166  -0.8678664     1.402026  -0.7517619     1.613144  -1.226395      2.834724  8.699039 4.003891  11.02549 5.161416  -2.326448      6.532331 
1 1 1 26 16 14 o 15.60312 4.589377  3.159989       2.377224  2.257469       4.019473  3.645504       2.948097  14.99867 6.662350  16.20757 6.313686  -1.208897      9.178755 
1 1 1 26 17 0  o 31.29993 5.040967  10.95532       1.371617  10.89220       1.421985  11.79933       5.199580  32.73933 2.191674  29.86054 9.840830  0.000000       0.000000 
1 1 1 26 17 1  o 23.33527 1.746962  5.240770       0.7500206 4.896038       0.8866039 6.108295       1.406467  22.07434 2.008223  24.59619 2.859116  -2.521856      3.493924 
1 1 1 26 17 2  o 29.06223 1.369170  8.929431       0.6836877 9.412899       0.7984579 7.600926       1.323579  30.64948 1.302563  27.47497 2.408700  3.174509       2.738340 
1 1 1 26 17 3  o 62.28471 1.116071  38.46461       1.244695  37.90834       1.459238  39.95020       2.384704  61.51244 1.186132  63.05698 1.890912  -1.544533      2.232142 
1 1 1 26 17 4  o 34.12373 1.498722  11.30918       0.9857939 10.25759       1.217334  13.31252       1.680208  31.92785 1.906383  36.31961 2.313087  -4.391760      2.997443 
1 1 1 26 17 5  f 38.96680 1.603954  15.28548       1.245248  15.81710       1.856149  14.85040       1.679210  39.56830 2.345500  38.36530 2.188449  1.203003       3.207908 
1 1 1 26 17 6  o 25.25025 1.909835  6.533096       0.9407208 6.809913       1.219419  6.126186       1.478447  25.96008 2.348643  24.54042 3.012269  1.419655       3.819671 
1 1 1 26 17 7  o 28.35796 2.080969  8.193584       1.178848  7.750568       1.668463  8.635200       1.665826  27.57768 3.025025  29.13825 2.858487  -1.560570      4.161938 
1 1 1 26 17 8  o 11.48595 3.155078  0.8675038      1.039360  0.5070353      1.382428  1.336190       1.576340  10.39232 4.227750  12.57958 4.684464  -2.187252      6.310156 
1 1 1 26 17 9  o 18.35859 3.151488  3.759581       1.141879  3.979279       1.517182  3.472532       1.734213  19.07514 4.094835  17.64203 4.791641  1.433107       6.302976 
1 1 1 26 17 10 o 17.01253 3.269763  3.397346       1.148296  3.919274       1.417523  2.401083       1.958446  18.93094 3.877559  15.09412 5.265923  3.836821       6.539526 
1 1 1 26 17 11 o 9.194088 2.977529  -0.8058731     1.161762  -0.7123919     1.404988  -1.007972      2.065821  8.361047 3.806392  10.02713 4.579750  -1.666082      5.955059 
1 1 1 26 17 12 o 22.57693 3.132487  6.049455       1.357784  7.541254       1.825850  4.203836       2.030864  26.51222 3.443412  18.64163 5.233814  7.870594       6.264974 
1 1 1 26 17 13 o 10.76029 3.413713  0.9711091E-01  1.420456  0.4893652      1.645872  -1.047929      2.812047  10.42628 4.453523  11.09429 5.174927  -0.6680079     6.827425 
1 1 1 26 17 14 o 10.09905 4.821945  0.000000       0.000000  ?              ?         -1.698037      2.703840  ?        ?         10.09905 4.821945  ?              ?        
1 1 1 26 18 0  o 57.10010 2.627084  34.51791       1.923145  34.92908       2.058646  31.69940       5.389928  58.96625 1.749007  55.23394 4.954518  0.000000       0.000000 
1 1 1 26 18 1  o 50.59386 1.071185  25.75985       1.008457  25.91044       1.222016  25.43833       1.785573  50.85445 1.201483  50.33326 1.773750  0.5211906      2.142371 
1 1 1 26 18 2  o 26.70008 1.418328  6.917883       0.6344697 6.718316       0.7169650 7.638474       1.362375  25.88389 1.384964  27.51628 2.475580  -1.632395      2.836657 
1 1 1 26 18 3  o 35.86983 1.226619  12.83424       0.7010485 12.76922       0.7819778 13.10053       1.582396  35.69660 1.095311  36.04305 2.195147  -0.3464546     2.453238 
1 1 1 26 18 4  f 34.40268 1.496558  11.49783       1.005556  10.02162       1.266083  14.01998       1.654902  31.53636 2.007338  37.26900 2.220212  -5.732647      2.993117 
1 1 1 26 18 5  o 46.38248 1.442480  21.65998       1.337158  22.84747       1.918078  20.53721       1.865088  47.62276 2.013825  45.14219 2.065792  2.480564       2.884959 
1 1 1 26 18 6  o 37.63859 1.714401  14.11604       1.278738  15.91208       1.978837  12.82830       1.675579  39.65117 2.495307  35.62601 2.351623  4.025154       3.428802 
1 1 1 26 18 7  o 26.66208 1.908458  7.295118       0.9519273 7.427351       1.163785  7.027787       1.654727  27.11085 2.146345  26.21330 3.156273  0.8975468      3.816917 
1 1 1 26 18 8  o 29.44810 1.947508  9.873492       0.9787507 11.26811       1.174439  6.702822       1.770838  33.42638 1.756755  25.46983 3.476344  7.956556       3.895017 
1 1 1 26 18 9  o 12.88307 3.364508  1.425287       1.154044  0.9061744      1.540177  2.089851       1.742642  11.46169 4.536886  14.30445 4.969539  -2.842752      6.729016 
1 1 1 26 18 10 o 11.47390 3.333258  0.7087614      1.233592  1.111865       1.592878  0.1047078      1.949897  11.89102 4.639117  11.05678 4.787590  0.8342352      6.666515 
1 1 1 26 18 11 o 13.13918 3.418324  1.696399       1.174226  1.977002       1.458989  1.180428       1.978421  13.58786 4.553732  12.69050 5.099341  0.8973618      6.836648 
1 1 1 26 18 12 o 23.88276 3.066927  6.574930       1.411231  8.102039       1.995547  5.047103       1.996016  27.25971 3.660249  20.50581 4.922068  6.753901       6.133855 
1 1 1 26 18 13 o 9.648525 3.270918  -1.709500      1.736841  -2.920820      3.118133  -1.164613      2.091311  10.04019 4.882999  9.256865 4.353382  0.7833223      6.541836 
1 1 1 26 18 14 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 26 19 0  o 18.90056 5.061299  4.385167       1.239593  4.328627       1.289396  5.074950       4.503627  19.91240 3.554953  17.88872 9.477833  0.000000       0.000000 
1 1 1 26 19 1  o 38.30034 1.189335  14.87287       0.8052042 15.02642       0.9426935 14.45860       1.548403  38.71392 1.217512  37.88676 2.043462  0.8271561      2.378670 
1 1 1 26 19 2  o 33.66503 1.395988  11.45415       0.9366875 12.31076       1.309364  10.55627       1.340539  34.97084 1.872079  32.35922 2.071339  2.611622       2.791975 
1 1 1 26 19 3  o 32.84817 1.645586  10.85815       1.075043  11.28093       1.620326  10.52571       1.436840  33.40288 2.425428  32.29346 2.224660  1.109417       3.291172 
1 1 1 26 19 4  o 22.04499 4.167982  5.192848       1.353509  4.543296       4.245697  5.266331       1.428018  21.34344 7.722376  22.74655 3.138978  -1.403111      8.335963 
1 1 1 26 19 5  o 26.26580 1.826576  6.997047       0.9203207 7.021218       1.150852  6.954172       1.532800  26.37670 2.181570  26.15490 2.930235  0.2217960      3.653153 
1 1 1 26 19 6  f 26.39356 1.835854  7.252434       0.9083633 7.647869       1.124319  6.509142       1.541460  27.52969 2.042012  25.25744 3.051497  2.272247       3.671709 
1 1 1 26 19 7  o 12.97301 3.969445  0.8584858      1.032755  0.9813739      1.060272  -1.417262      4.562726  10.62330 3.857572  15.32273 6.938669  -4.699437      7.938891 
1 1 1 26 19 8  o 27.42397 1.972265  7.710312       0.9950393 7.697711       1.193962  7.738963       1.800386  27.52646 2.168753  27.32147 3.294818  0.2049904      3.944530 
1 1 1 26 19 9  o 12.75779 3.313326  1.483250       1.136491  2.021809       1.545546  0.8492063      1.676967  13.89283 4.686870  11.62275 4.684631  2.270088       6.626652 
1 1 1 26 19 10 o 32.71664 2.294095  11.46323       1.450773  12.66191       1.896913  9.774001       2.251848  35.04282 2.706565  30.39045 3.704861  4.652372       4.588190 
1 1 1 26 19 11 o 12.75127 3.525212  1.407803       1.299613  1.224359       1.757729  1.629016       1.930217  12.24666 4.847002  13.25588 5.120064  -1.009220      7.050424 
1 1 1 26 19 12 o 16.72561 3.757162  3.788209       1.553864  1.357973       2.884439  4.781823       1.844362  13.59960 5.854876  19.85162 4.710147  -6.252016      7.514324 
1 1 1 26 19 13 o 11.60814 3.759080  -0.5685471E-01 1.679751  0.9111385      3.439580  -0.3600192     1.924901  13.39715 6.047775  9.819144 4.466222  3.578002       7.518159 
1 1 1 26 20 0  f 41.36850 3.073738  17.05618       1.396100  16.91644       1.459549  18.55940       4.787107  40.95128 1.789415  41.78571 5.881279  0.000000       0.000000 
1 1 1 26 20 1  o 47.02863 1.223545  22.34619       1.139790  23.08748       1.525448  21.40929       1.714955  47.93601 1.591130  46.12124 1.859181  1.814766       2.447090 
1 1 1 26 20 2  o 44.18481 1.150319  19.33402       0.9363340 18.90610       1.117789  20.34056       1.714324  43.41630 1.287292  44.95332 1.906782  -1.537025      2.300639 
1 1 1 26 20 3  o 15.87600 3.085095  2.713712       1.009912  2.420468       1.543542  2.933210       1.335419  15.19644 4.647206  16.55557 4.058908  -1.359132      6.170191 
1 1 1 26 20 4  o 16.93329 2.738261  3.096637       0.8871066 3.236593       1.121737  2.862963       1.449445  17.53234 3.319693  16.33424 4.355678  1.198099       5.476521 
1 1 1 26 20 5  o 10.64054 2.877423  0.6893753      0.8382236 0.3116599      1.046873  1.364109       1.399195  8.947972 3.666017  12.33310 4.436052  -3.385131      5.754845 
1 1 1 26 20 6  o 18.42773 4.471406  1.098163       0.9594489 0.7801628      0.9795283 8.616931       4.762956  9.876630 3.689758  26.97884 8.146138  -17.10221      8.942812 
1 1 1 26 20 7  o 52.39243 1.346176  28.44835       1.312464  29.83944       1.610462  25.69731       2.264760  54.45545 1.478697  50.32942 2.249937  4.126030       2.692353 
1 1 1 26 20 8  o 48.18353 1.417153  23.37383       1.298978  22.99855       1.600709  24.09758       2.222945  47.72168 1.677130  48.64538 2.284847  -0.9236946     2.834306 
1 1 1 26 20 9  o 44.70941 1.483193  20.17946       1.218349  19.90807       1.455484  20.81479       2.226972  44.36892 1.640207  45.04989 2.471673  -0.6809692     2.966386 
1 1 1 26 20 10 o 22.26096 3.143116  5.797778       1.339346  7.198364       1.764380  3.893245       2.057460  26.18585 3.368958  18.33608 5.307243  7.849771       6.286232 
1 1 1 26 20 11 o 18.45005 3.528782  4.145822       1.376806  5.143471       1.867637  2.958274       2.037647  21.04245 4.565984  15.85765 5.381541  5.184795       7.057563 
1 1 1 26 20 12 o 10.71485 3.477965  -0.4496808     1.552598  -0.4548447     2.907068  -0.4476200     1.836447  11.79131 5.405183  9.638393 4.378237  2.152914       6.955930 
1 1 1 26 20 13 o 10.96368 3.759154  -2.416126      2.130327  0.5090076E-01  4.113851  -3.320096      2.490225  13.22043 6.194105  8.706925 4.261223  4.513502       7.518308 
1 1 1 26 21 0  o 17.48898 5.943852  4.399392       2.155069  4.043595       2.484435  5.480763       4.331256  16.47163 7.250591  18.50634 9.420532  0.000000       0.000000 
1 1 1 26 21 1  o 29.93221 1.987409  9.009911       1.086770  9.289454       2.006862  8.893920       1.292723  30.17156 3.325750  29.69285 2.176825  0.4787159      3.974819 
1 1 1 26 21 2  o 31.61341 1.215804  10.08905       0.6693054 10.12957       0.7760199 9.971350       1.322521  31.78181 1.220855  31.44502 2.102911  0.3367977      2.431609 
1 1 1 26 21 3  o 15.36003 3.843406  2.161196       1.014042  2.255592       1.054706  1.007345       3.687472  14.55173 3.631603  16.16832 6.774845  -1.616590      7.686811 
1 1 1 26 21 4  o 21.73706 2.479614  4.785067       1.077991  4.785067       1.077991  ?              ?         21.73706 2.479614  ?        ?         ?              ?        
1 1 1 26 21 5  o 30.19106 1.617480  9.342277       0.9075403 9.557047       1.104202  8.895170       1.593193  30.80156 1.792445  29.58056 2.692974  1.220999       3.234960 
1 1 1 26 21 6  o 28.36528 1.842607  8.501938       0.9186130 8.896727       1.083866  7.495212       1.730808  29.70227 1.824552  27.02830 3.201845  2.673975       3.685214 
1 1 1 26 21 7  o 13.99418 3.002511  1.863597       0.8409688 1.497124       0.9866574 2.836990       1.608013  11.94343 3.728384  16.04493 4.707382  -4.101496      6.005022 
1 1 1 26 21 8  o 19.02270 2.828495  4.363682       1.014954  5.346354       1.258744  2.537465       1.715969  22.78728 2.761945  15.25813 4.936921  7.529146       5.656989 
1 1 1 26 21 9  o 12.03816 3.282112  1.080116       1.091921  0.6848831      1.376363  1.751306       1.793616  10.54952 4.247358  13.52680 5.004896  -2.977283      6.564223 
1 1 1 26 21 10 o 30.40725 2.207968  9.719810       1.289050  9.756685       1.617020  9.655520       2.135083  30.69507 2.634006  30.11943 3.544361  0.5756340      4.415936 
1 1 1 26 21 11 o 12.15214 4.916214  0.000000       0.000000  ?              ?         1.200580       1.856525  ?        ?         12.15214 4.916214  ?              ?        
1 1 1 26 21 12 o 14.68617 4.197297  2.817204       1.948549  1.884385       2.821300  3.668000       2.694406  13.47956 5.796587  15.89279 6.071967  -2.413235      8.394593 
1 1 1 26 21 13 o 10.91899 5.311685  -2.891710      3.693550  -2.891710      3.693550  ?              ?         10.91899 5.311685  ?        ?         ?              ?        
1 1 1 26 22 0  o 27.95045 4.052067  6.038939       1.226128  5.440450       1.277349  13.05558       4.373676  22.70329 2.888662  33.19761 7.571832  0.000000       0.000000 
1 1 1 26 22 1  o 9.807234 2.689936  0.2426395      0.8157036 -0.6350349     1.073348  1.442505       1.254990  7.329522 3.334157  12.28495 4.222134  -4.955424      5.379872 
1 1 1 26 22 2  o 27.37476 1.331701  7.108933       0.5326481 6.917689       0.5772485 8.205029       1.381951  26.27020 1.098676  28.47932 2.426237  -2.209120      2.663402 
1 1 1 26 22 3  o 23.00801 2.007849  5.460366       0.8968163 5.734550       1.156162  5.046189       1.420988  23.79596 2.429325  22.22006 3.197533  1.575891       4.015699 
1 1 1 26 22 4  o 36.09760 1.494814  13.30770       1.005907  13.57573       1.226066  12.75579       1.759377  36.72849 1.669094  35.46671 2.480322  1.261780       2.989628 
1 1 1 26 22 5  o 29.05236 1.681281  8.168288       0.8849216 7.680953       1.035864  9.484571       1.702405  27.59616 1.876826  30.50857 2.790043  -2.912413      3.362561 
1 1 1 26 22 6  o 9.878227 2.806709  0.5809112      0.7955025 0.6432999      0.9456651 0.4299078      1.471220  9.341796 3.589045  10.41466 4.316156  -1.072863      5.613417 
1 1 1 26 22 7  o 24.46700 2.316244  7.202314       0.9226273 8.584753       1.122420  4.322157       1.620095  29.10489 1.928232  19.82912 4.212110  9.275774       4.632489 
1 1 1 26 22 8  o 7.766107 2.599209  -1.338151      0.9741573 -1.347786      1.172772  -1.316707      1.749557  6.738678 3.203509  8.793536 4.094029  -2.054858      5.198417 
1 1 1 26 22 9  o 28.34181 2.113373  8.196058       1.166113  7.727030       1.471245  8.988601       1.912480  27.37187 2.687511  29.31175 3.262309  -1.939877      4.226746 
1 1 1 26 22 10 o 14.95273 4.261770  2.202503       1.861947  -2.231749      4.955549  2.931399       2.009160  14.06652 6.640381  15.83893 5.343788  -1.772412      8.523540 
1 1 1 26 22 11 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 26 22 12 o 12.39292 3.998049  0.1192282      2.124025  0.9181331      3.487467  -0.3518567     2.678010  13.48377 6.088152  11.30206 5.183821  2.181714       7.996099 
1 1 1 26 23 0  o 10.76963 4.912878  0.5859834E-01  1.053736  -0.1624312     1.084246  3.821001       4.473375  5.690606 3.774034  15.84865 9.072054  0.000000       0.000000 
1 1 1 26 23 1  o 27.88868 1.458944  7.890252       0.7952958 8.044271       1.027445  7.660031       1.256148  28.25908 1.817903  27.51829 2.282388  0.7407856      2.917887 
1 1 1 26 23 2  o 35.02267 1.521461  12.35727       1.062729  12.88226       1.574440  11.91790       1.440348  35.69462 2.205431  34.35072 2.096532  1.343899       3.042922 
1 1 1 26 23 3  o 14.05310 2.815035  1.955667       0.7986585 1.576539       0.9824123 2.694576       1.371501  12.29078 3.697342  15.81543 4.245863  -3.524647      5.630071 
1 1 1 26 23 4  o 11.78800 2.967243  1.126577       0.8244504 0.8344353      0.9838061 1.815697       1.510985  10.02383 3.707103  13.55218 4.634169  -3.528351      5.934487 
1 1 1 26 23 5  o 16.65387 2.565491  2.676343       0.7942540 2.014271       0.9564028 4.147672       1.425748  13.67044 3.486497  19.63730 3.764480  -5.966862      5.130981 
1 1 1 26 23 6  o 10.12304 2.842775  0.4143402      0.8049168 0.2788386E-01  0.9558309 1.356610       1.492514  7.929831 3.390742  12.31624 4.563809  -4.386413      5.685551 
1 1 1 26 23 7  o 18.30358 2.884351  3.839025       0.9665309 4.139620       1.145467  3.095967       1.800954  20.01737 2.861181  16.58978 5.009149  3.427597       5.768703 
1 1 1 26 23 8  o 21.48472 2.873780  5.049644       1.187074  4.776999       1.613581  5.371282       1.752572  20.86612 4.009563  22.10332 4.117992  -1.237200      5.747561 
1 1 1 26 23 9  o 19.80203 4.694855  4.317584       1.730193  5.604163       4.724781  4.118336       1.859347  20.77752 8.013615  18.82655 4.893733  1.950962       9.389709 
1 1 1 26 23 10 o 15.27615 4.260155  1.503987       1.725686  5.167669       3.513058  0.3387904      1.981190  19.42925 7.025076  11.12305 4.821200  8.306207       8.520309 
1 1 1 26 23 11 o 11.20203 5.382972  0.000000       0.000000  ?              ?         -2.336229      3.508734  ?        ?         11.20203 5.382972  ?              ?        
1 1 1 26 23 12 o 15.43584 4.548351  2.868440       2.074298  5.018275       4.140942  2.148288       2.396672  17.25586 7.201751  13.61583 5.557408  3.640032       9.096703 
1 1 1 26 24 0  o 51.25694 2.729476  30.66373       1.606275  31.65216       1.706513  22.98380       4.756807  56.12408 1.522784  46.38980 5.242260  0.000000       0.000000 
1 1 1 26 24 1  o 38.09776 1.169392  14.68086       0.8704837 14.97225       1.123740  14.24369       1.376446  38.59975 1.455632  37.59576 1.830587  1.003994       2.338784 
1 1 1 26 24 2  o 23.46367 1.923615  5.608444       0.9002442 6.118842       1.279785  5.108514       1.266592  24.53802 2.607760  22.38932 2.828563  2.148691       3.847231 
1 1 1 26 24 3  o 14.53061 2.725728  2.302267       0.7975003 2.470353       1.018019  2.035244       1.283110  15.19348 3.431072  13.86774 4.236285  1.325738       5.451456 
1 1 1 26 24 4  o 25.67069 1.984379  7.070288       0.9415993 7.721270       1.166230  5.851311       1.595871  27.58631 2.113785  23.75508 3.359010  3.831230       3.968757 
1 1 1 26 24 5  o 31.61885 1.560810  9.788895       0.9527788 8.822251       1.178622  11.61185       1.618566  29.49794 1.997804  33.73977 2.398602  -4.241833      3.121620 
1 1 1 26 24 6  f 25.38222 1.817514  6.266471       0.8835797 5.503773       1.078678  7.821850       1.540399  23.21579 2.323155  27.54865 2.795779  -4.332859      3.635028 
1 1 1 26 24 7  o 32.41029 2.035141  10.91229       1.303264  11.12983       1.726654  10.62427       1.986792  32.87997 2.625692  31.94062 3.110133  0.9393463      4.070281 
1 1 1 26 24 8  o 14.27257 4.175020  1.542647       1.628365  -0.3268735     4.231977  1.867535       1.764190  14.84966 6.705641  13.69547 4.975696  1.154184       8.350040 
1 1 1 26 24 9  o 11.77769 3.770176  0.3666452E-01  1.616569  -2.489163      3.976450  0.5367636      1.769382  12.52000 5.926732  11.03538 4.661626  1.484625       7.540352 
1 1 1 26 24 10 o 9.417562 4.609874  -4.021521      2.917956  -4.021521      2.917956  ?              ?         9.417562 4.609874  ?        ?         ?              ?        
1 1 1 26 24 11 o 10.17706 3.458119  -2.239815      2.046076  -2.176524      2.828866  -2.309249      2.962966  10.09957 4.848383  10.25456 4.932295  -0.1549816     6.916239 
1 1 1 26 24 12 o 12.11371 3.864207  0.4535945      1.885585  1.938689       3.195398  -0.3398009     2.335569  13.75255 6.041378  10.47487 4.819766  3.277682       7.728415 
1 1 1 26 25 0  o 19.60117 3.881873  7.430634       1.022875  7.885465       1.053694  -0.5070843E-02 4.260405  27.81664 1.912304  11.38570 7.524549  0.000000       0.000000 
1 1 1 26 25 1  o 31.05914 1.594656  10.33696       0.8369939 10.88990       0.9707282 8.734634       1.652468  32.89724 1.475395  29.22104 2.827530  3.676191       3.189313 
1 1 1 26 25 2  o 32.75906 1.530624  10.91365       0.9913340 10.72495       1.513511  11.05543       1.311917  32.47266 2.330439  33.04545 1.985018  -0.5727921     3.061249 
1 1 1 26 25 3  o 27.17268 1.611194  7.405732       0.8635195 6.898283       1.117014  8.159410       1.361305  26.06014 2.143146  28.28521 2.406390  -2.225067      3.222389 
1 1 1 26 25 4  o 16.52012 2.503416  3.084995       0.8121487 3.906192       1.067909  1.958535       1.250742  19.50894 2.736973  13.53131 4.192534  5.977629       5.006832 
1 1 1 26 25 5  o 9.890119 2.752866  0.3732603      0.8008391 -0.1859646     0.9955647 1.398559       1.348036  7.662132 3.368996  12.11811 4.354648  -4.455974      5.505733 
1 1 1 26 25 6  o 9.603677 2.903206  0.1464631      0.9838002 0.2866763      1.293402  -0.4602198E-01 1.515436  9.548945 4.007295  9.658408 4.201906  -0.1094627     5.806413 
1 1 1 26 25 7  f 27.40627 4.325622  11.09454       1.983096  4.733770       4.852588  12.36983       2.172819  20.36703 8.055825  34.44551 3.153995  -14.07848      8.651243 
1 1 1 26 25 8  o 27.19108 4.366847  10.17797       1.790968  7.239238       4.780971  10.65767       1.931618  22.52947 8.190465  31.85269 3.032112  -9.323219      8.733694 
1 1 1 26 25 9  o 13.42275 4.232129  -0.9461048E-01 2.389426  -2.252914      3.311927  2.248296       3.450659  11.36577 5.393818  15.47974 6.523065  -4.113972      8.464257 
1 1 1 26 25 10 o 9.811378 4.699238  -2.128703      2.619497  -2.128703      2.619497  ?              ?         9.811378 4.699238  ?        ?         ?              ?        
1 1 1 26 25 11 o 14.83046 4.490419  2.387383       2.189675  4.063395       4.051030  1.695594       2.602637  16.43397 7.002276  13.22694 5.623485  3.207031       8.980839 
1 1 1 26 26 0  o 35.55685 4.607572  20.06570       1.278494  21.17633       1.342295  9.208813       4.196789  45.86288 1.466675  25.25083 9.097677  0.000000       0.000000 
1 1 1 26 26 1  o 36.42115 1.340392  12.91780       0.8245880 12.49496       0.9345482 14.40412       1.752149  35.24115 1.325933  37.60115 2.329914  -2.360004      2.680784 
1 1 1 26 26 2  o 24.35879 1.937796  5.941950       0.9325159 7.286987       1.452235  4.998249       1.216430  26.65143 2.724497  22.06615 2.756326  4.585276       3.875593 
1 1 1 26 26 3  o 24.51108 1.873097  6.171241       0.9147956 6.278909       1.248020  6.046220       1.344830  24.77183 2.519030  24.25033 2.772808  0.5214977      3.746195 
1 1 1 26 26 4  o 13.48335 2.892579  1.882430       0.8353200 1.526341       1.066471  2.447633       1.343608  12.06995 3.890705  14.89676 4.281410  -2.826800      5.785158 
1 1 1 26 26 5  o 13.94426 3.125937  2.065563       0.9959260 1.516698       1.372507  2.675945       1.447378  12.40097 4.400184  15.48755 4.441206  -3.086578      6.251874 
1 1 1 26 26 6  o 26.00853 4.626394  7.223499       1.635087  9.439052       5.242763  6.984782       1.720921  26.18929 8.632206  25.82778 3.331531  0.3615074      9.252788 
1 1 1 26 26 7  o 28.02043 4.156466  11.76573       1.933738  5.214431       4.379524  13.35226       2.155204  20.30983 7.746571  35.73102 3.015872  -15.42119      8.312933 
1 1 1 26 26 8  o 14.75088 4.557546  1.186404       2.534947  1.702980       3.769739  0.7600061      3.424929  15.40890 6.664229  14.09285 6.218757  1.316051       9.115091 
1 1 1 26 26 9  o 14.05178 4.235038  0.2329849      2.085311  -1.971765      2.539755  4.794436       3.653118  9.883266 4.705932  18.22030 7.042471  -8.337032      8.470077 
1 1 1 26 26 10 o 20.82796 6.816017  6.768574       3.268719  6.768574       3.268719  ?              ?         20.82796 6.816017  ?        ?         ?              ?        
1 1 1 26 26 11 o 22.93935 4.509998  7.626664       2.042727  9.076756       3.645643  6.963046       2.466240  23.31566 7.144422  22.56303 5.506138  0.7526340      9.019996 
1 1 1 26 27 0  o 14.26669 4.967495  1.372137       0.8275231 1.122579       0.8475447 6.467791       3.829808  8.582917 4.202990  19.95046 9.002162  0.000000       0.000000 
1 1 1 26 27 1  o 27.19872 1.941263  7.606651       1.052103  8.495884       1.511917  6.771761       1.464989  28.77121 2.627483  25.62622 2.858380  3.144995       3.882525 
1 1 1 26 27 2  o 13.21571 2.860453  1.826830       0.8439044 2.453920       1.243646  1.291651       1.148899  14.92791 4.059161  11.50352 4.031374  3.424384       5.720906 
1 1 1 26 27 3  o 34.15241 1.705543  12.02572       1.151054  11.34324       1.737489  12.55952       1.536627  33.21221 2.615739  35.09262 2.189387  -1.880413      3.411086 
1 1 1 26 27 4  o 19.48321 4.434920  3.814180       1.310607  4.940709       4.732872  3.720620       1.363946  20.54627 8.000561  18.42015 3.829504  2.126125       8.869841 
1 1 1 26 27 5  o 16.45375 4.260455  2.840194       1.397959  0.2812446      4.954502  3.061545       1.457167  16.36609 7.328425  16.54142 4.347425  -0.1753368     8.520910 
1 1 1 26 27 6  o 20.37191 5.265003  5.173051       2.759291  5.437458       4.390751  5.000475       3.547267  20.70621 7.796753  20.03762 7.077546  0.6685867      10.53001 
1 1 1 26 27 7  o 26.23699 5.271242  9.410155       2.858577  10.96576       4.493367  8.352519       3.705013  27.72047 7.785839  24.75351 7.108071  2.966967       10.54248 
1 1 1 26 27 8  o 23.60646 4.536172  7.221607       2.220868  5.018567       2.835932  10.71519       3.571249  19.10465 6.348766  28.10827 6.480786  -9.003626      9.072344 
1 1 1 26 27 9  o 19.23393 4.642002  5.893838       2.192860  6.535116       2.865212  4.987091       3.407038  20.88418 6.320643  17.58369 6.800162  3.300495       9.284004 
1 1 1 26 27 10 o 10.01201 3.422841  -2.551733      2.081882  -3.598791      3.211556  -1.792819      2.734174  9.905849 4.845926  10.11818 4.835326  -0.2123318     6.845683 
1 1 1 26 28 0  o 12.55313 4.594125  2.397429       1.278342  2.505987       1.369879  1.665616       3.556744  13.13177 5.340485  11.97450 7.476841  0.000000       0.000000 
1 1 1 26 28 1  o 28.19666 1.915246  8.107376       1.072441  7.468477       1.417513  8.962597       1.640024  26.93589 2.631272  29.45743 2.783718  -2.521542      3.830493 
1 1 1 26 28 2  o 30.60203 3.946693  11.96497       1.207659  9.151099       4.308597  12.20488       1.258089  26.51165 7.682306  34.69242 1.813205  -8.180767      7.893385 
1 1 1 26 28 3  o 47.07246 3.005868  25.14429       2.376926  21.13715       4.651732  26.56024       2.765171  43.40264 5.358812  50.74227 2.724722  -7.339626      6.011737 
1 1 1 26 28 4  o 47.43992 3.229030  25.95457       2.645108  21.12818       4.910838  27.92704       3.139427  43.04775 5.703943  51.83209 3.028460  -8.784336      6.458059 
1 1 1 26 28 5  o 28.30619 4.597665  10.33627       2.455934  8.491450       4.447909  11.14539       2.945678  24.87418 7.938454  31.73820 4.640587  -6.864019      9.195331 
1 1 1 26 28 6  o 30.22251 4.364360  11.44898       2.455150  10.95252       4.196179  11.70740       3.027435  28.30113 7.349425  32.14389 4.709193  -3.842756      8.728720 
1 1 1 26 28 7  o 17.13993 4.533669  3.712029       2.162287  4.879969       2.961614  2.378746       3.164312  18.98198 6.487928  15.29789 6.334302  3.684086       9.067337 
1 1 1 26 28 8  o 13.31894 3.978051  1.432854       1.876316  2.375806       2.422203  0.1810188E-01  2.966919  14.41289 5.694444  12.22500 5.556335  2.187890       7.956101 
1 1 1 26 28 9  o 12.26657 3.777814  0.2958691      1.867587  -1.996198      2.659967  2.524260       2.622758  9.969258 4.765375  14.56389 5.863336  -4.594629      7.555627 
1 1 1 26 29 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 26 29 1  o 26.94614 7.024340  9.083203       3.823873  9.083203       3.823873  ?              ?         26.94614 7.024340  ?        ?         ?              ?        
1 1 1 26 29 2  o 17.75485 6.830938  3.309439       3.428648  3.309439       3.428648  ?              ?         17.75485 6.830938  ?        ?         ?              ?        
1 1 1 26 29 3  o 11.13425 3.762844  -2.014282      1.676346  -0.9606095     4.044676  -2.232815      1.842000  14.05205 6.413979  8.216453 3.936604  5.835595       7.525688 
1 1 1 26 29 4  o 18.79011 4.650878  4.399349       2.061172  2.861513       4.495522  4.808676       2.319319  17.61521 7.435272  19.96502 5.589222  -2.349812      9.301757 
1 1 1 26 29 5  o 11.94131 3.847438  -0.7714158     2.074604  -4.075123      3.763353  0.6708525      2.486550  11.26103 5.447214  12.62159 5.434977  -1.360561      7.694876 
1 1 1 26 29 6  o 14.60108 4.146877  1.689886       1.917146  0.5032321E-01  2.530194  3.900146       2.937728  11.79980 5.261579  17.40235 6.411096  -5.602548      8.293755 
1 1 1 26 29 7  o 15.98338 4.327557  2.770131       1.889383  1.570067       2.338917  5.023935       3.205314  13.22056 5.458272  18.74620 6.717013  -5.525641      8.655114 
1 1 1 26 29 8  o 18.24424 4.462985  4.884608       2.060324  3.314964       2.884279  6.520057       2.944119  15.59414 6.197212  20.89433 6.423979  -5.300182      8.925970 
1 1 1 26 29 9  o 11.62848 3.809141  -0.2470338     2.103018  0.3024996      3.103589  -0.7135611     2.859603  12.20956 5.591882  11.04741 5.173884  1.162150       7.618282 
1 1 1 26 30 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 26 30 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 26 30 2  o 8.872836 4.326314  -3.789316      2.495176  -3.789316      2.495176  ?              ?         8.872836 4.326314  ?        ?         ?              ?        
1 1 1 26 30 3  o 11.48719 5.614329  -5.572472      4.284643  -5.572472      4.284643  ?              ?         11.48719 5.614329  ?        ?         ?              ?        
1 1 1 26 30 4  o 25.00643 4.083381  8.078933       1.923272  6.657141       3.517613  8.685204       2.297013  21.99106 7.063805  28.02181 4.098616  -6.030752      8.166761 
1 1 1 26 30 5  f 14.27938 4.046077  1.747446       1.837634  3.516135       2.689250  0.1981789      2.516915  16.67179 6.134751  11.88698 5.277101  4.784808       8.092155 
1 1 1 26 30 6  o 29.65472 3.502709  10.42650       1.919686  5.248206       2.537265  17.35943       2.935829  19.79001 5.939614  39.51943 3.714412  -19.72942      7.005418 
1 1 1 26 30 7  o 14.48669 4.193820  2.659149       1.931640  2.462195       2.635912  2.887599       2.838867  14.16504 5.812621  14.80834 6.046979  -0.6433058     8.387641 
1 1 1 26 30 8  o 13.40234 4.127250  1.559943       2.076947  2.462210       3.083002  0.8101887      2.810385  14.41124 6.123545  12.39345 5.535248  2.017796       8.254500 
1 1 1 26 31 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 26 31 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 26 31 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 26 31 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 26 31 4  o 13.02116 5.435507  1.404681       2.359611  1.404681       2.359611  ?              ?         13.02116 5.435507  ?        ?         ?              ?        
1 1 1 26 31 5  o 8.984279 3.017431  -1.697713      1.456270  -2.074860      2.278983  -1.437442      1.893211  9.206820 4.403310  8.761738 4.126794  0.4450817      6.034863 
1 1 1 26 31 6  o 16.36663 4.145214  3.807852       1.751549  2.995959       2.485723  4.608529       2.468493  14.92133 5.800581  17.81193 5.923213  -2.890606      8.290427 
1 1 1 26 31 7  o 9.578833 3.255768  -2.251767      1.838647  -3.419757      2.891261  -1.458691      2.382456  9.448917 4.616695  9.708749 4.591974  -0.2598314     6.511536 
1 1 1 26 32 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 26 32 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 26 32 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 26 32 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 26 32 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 26 32 5  o 9.579308 4.572299  -1.779154      2.426073  -1.779154      2.426073  ?              ?         9.579308 4.572299  ?        ?         ?              ?        
1 1 1 26 32 6  o 12.74438 5.792474  0.6315297      3.224703  0.6315297      3.224703  ?              ?         12.74438 5.792474  ?        ?         ?              ?        
1 1 1 26 33 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 26 33 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 26 33 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 26 33 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 26 33 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 26 33 5  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 26 34 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 26 34 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 26 34 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 26 34 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 26 34 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 26 35 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 26 35 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 26 35 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 27 0  1  o 26.25226 1.903513  7.302215       0.9409027 6.383865       1.491292  7.909551       1.212755  24.66049 3.103547  27.84403 2.204867  0.000000       0.000000 
1 1 1 27 0  2  o 7.952478 3.333859  0.2205333      0.9841794 1.604823       1.508195  -0.8061057     1.298832  10.43494 5.496938  5.470018 3.773876  0.000000       0.000000 
1 1 1 27 0  3  o 27.50171 4.608713  6.608390       1.142978  11.43134       4.672735  6.301459       1.178787  30.27584 8.892353  24.72758 2.426310  0.000000       0.000000 
1 1 1 27 0  4  o 23.85873 5.287527  7.525990       1.221144  6.476262       5.156497  7.588358       1.256897  20.49760 10.31246  27.21987 2.341983  0.000000       0.000000 
1 1 1 27 0  5  o 12.67959 5.016186  1.677838       1.105951  2.993568       4.258797  1.582693       1.145240  15.03692 8.751206  10.32226 4.905596  0.000000       0.000000 
1 1 1 27 0  6  o 25.52019 5.520510  7.005355       1.284731  9.538538       5.466532  6.857260       1.321751  25.29722 10.72664  25.74317 2.615959  0.000000       0.000000 
1 1 1 27 0  7  o 6.588050 2.970856  0.1005334      0.8638581 -0.3620719     1.246791  0.5276606      1.198028  5.869031 3.934380  7.307070 4.452483  0.000000       0.000000 
1 1 1 27 0  8  o 10.08853 3.647767  1.541387       0.9331363 1.748317       1.246883  1.277952       1.406860  10.78104 5.119210  9.396012 5.197932  0.000000       0.000000 
1 1 1 27 0  9  o 25.85129 6.047192  8.983588       1.373451  9.013634       1.399660  8.203762       7.130672  29.65879 2.389881  22.04379 11.85591  0.000000       0.000000 
1 1 1 27 0  10 o 31.82333 1.925199  10.91153       1.127995  12.12840       1.425230  8.871334       1.845431  34.55629 2.077769  29.09037 3.241672  0.000000       0.000000 
1 1 1 27 0  11 o 10.48121 3.903789  1.687292       1.053900  1.845585       1.239169  1.273445       2.003639  11.03849 5.113854  9.923934 5.899725  0.000000       0.000000 
1 1 1 27 0  12 o 16.91798 4.233822  3.586032       1.188381  3.147248       1.388756  4.786036       2.296633  15.45384 5.082281  18.38212 6.772843  0.000000       0.000000 
1 1 1 27 0  13 o 11.54406 4.537156  1.715972       1.270034  1.369773       1.422962  3.071898       2.816100  9.481296 5.234741  13.60683 7.412193  0.000000       0.000000 
1 1 1 27 0  14 o 15.09796 8.426134  4.325291       3.741824  4.325291       3.741824  4.325291       3.741824  15.09796 8.426134  15.09796 8.426134  0.000000       0.000000 
1 1 1 27 0  15 o 40.76199 2.796064  17.50154       2.257730  17.50154       2.257730  17.50154       2.257730  40.76199 2.796064  40.76199 2.796064  0.000000       0.000000 
1 1 1 27 1  0  o 97.85805 1.854933  95.96958       3.627492  95.96958       3.627492  95.96958       3.627492  97.85805 1.854933  97.85805 1.854933  0.000000       0.000000 
1 1 1 27 1  1  o 63.99137 0.9470667 40.99015       1.211897  41.29286       1.731559  40.69951       1.696734  64.22244 1.348095  63.76030 1.330557  0.4621391      1.894133 
1 1 1 27 1  2  o 12.27858 3.608169  0.3517254      0.8897089 0.2259311      0.9322399 1.636760       2.979577  8.410137 3.454886  16.14702 6.335559  -7.736881      7.216339 
1 1 1 27 1  3  o 28.36003 2.850473  8.586085       1.145589  8.753440       1.258034  7.773455       2.772168  29.54004 2.129370  27.18003 5.288342  2.360012       5.700946 
1 1 1 27 1  4  o 36.81802 1.293443  13.53162       0.9497278 12.82895       1.285203  14.37696       1.409641  35.77145 1.796409  37.86460 1.861424  -2.093155      2.586887 
1 1 1 27 1  5  o 35.58554 1.359057  12.64690       0.9648511 11.91593       1.309337  13.51551       1.427292  34.46661 1.899428  36.70448 1.944303  -2.237869      2.718114 
1 1 1 27 1  6  o 16.39070 2.489685  2.850421       0.8153920 3.877814       1.142226  1.782807       1.164370  19.58995 2.915336  13.19146 4.036699  6.398491       4.979370 
1 1 1 27 1  7  o 13.81478 4.202242  0.3624350      0.9098521 0.2757436      0.9296335 2.334695       4.434104  8.485336 3.461906  19.14422 7.658365  -10.65888      8.404484 
1 1 1 27 1  8  o 31.14132 3.564085  8.918261       0.9834071 8.751258       1.008976  12.08864       4.396171  29.49997 1.710130  32.78268 6.919989  -3.282719      7.128169 
1 1 1 27 1  9  o 27.40196 1.347608  7.542510       0.7316673 9.031591       1.066785  6.219844       1.005409  29.96167 1.780249  24.84224 2.023587  5.119431       2.695216 
1 1 1 27 1  10 o 13.75311 2.579710  2.036300       0.7216182 1.791667       1.097982  2.222315       0.9574381 13.06451 3.904478  14.44172 3.372635  -1.377202      5.159420 
1 1 1 27 1  11 o 40.47076 1.153370  16.53248       0.9308380 16.36516       1.365675  16.67766       1.272108  40.26529 1.695846  40.67624 1.563698  -0.4109573     2.306740 
1 1 1 27 1  12 o 17.85515 2.276125  3.378890       0.7916261 3.473515       1.079726  3.268902       1.164084  18.31851 2.947090  17.39178 3.469529  0.9267349      4.552249 
1 1 1 27 1  13 o 44.12597 1.319410  19.76752       1.161757  19.87272       1.703062  19.67597       1.588826  44.21362 1.925947  44.03832 1.803913  0.1753044      2.638821 
1 1 1 27 1  14 o 16.04874 2.906159  2.947427       0.9909140 1.690027       1.373642  4.311711       1.430835  12.52504 4.406255  19.57244 3.790509  -7.047397      5.812317 
1 1 1 27 1  15 o 18.57983 3.076045  4.249502       1.123951  4.001322       1.632469  4.473174       1.549768  17.88390 4.551431  19.27575 4.139166  -1.391859      6.152091 
1 1 1 27 2  0  o 112.8860 1.656024  127.6256       3.737036  127.6256       3.737036  127.6256       3.737036  112.8860 1.656024  112.8860 1.656024  0.000000       0.000000 
1 1 1 27 2  1  o 29.56359 1.401088  8.237590       0.7984464 6.906442       0.9817388 10.83840       1.372262  26.25095 1.869911  32.87624 2.087012  -6.625288      2.802175 
1 1 1 27 2  2  o 39.60552 1.115854  15.74380       0.8554014 15.84270       1.083043  15.57980       1.394644  39.77928 1.361315  39.43176 1.768428  0.3475266      2.231707 
1 1 1 27 2  3  o 47.04471 1.753612  22.62816       1.373413  22.96307       1.564386  21.50215       2.868461  47.87497 1.633824  46.21445 3.103425  1.660511       3.507225 
1 1 1 27 2  4  o 29.97797 3.344766  9.135907       1.134144  9.095023       1.191372  9.531068       3.703848  30.11089 1.978307  29.84506 6.390316  0.2658310      6.689532 
1 1 1 27 2  5  o 49.28193 1.842319  24.61443       1.447053  24.73745       1.618405  24.12400       3.231317  49.67945 1.628848  48.88441 3.305059  0.7950401      3.684639 
1 1 1 27 2  6  o 63.77038 1.915559  38.30386       1.827267  37.01403       1.988885  45.28654       4.627583  60.73867 1.637248  66.80209 3.463652  -6.063412      3.831118 
1 1 1 27 2  7  o 27.27986 1.615608  7.413257       0.8260728 7.274706       1.001686  7.707817       1.460536  26.91465 1.860856  27.64507 2.641585  -0.7304268     3.231216 
1 1 1 27 2  8  o 65.86346 1.013641  43.55146       1.335227  43.79613       1.889946  43.30765       1.886650  66.04865 1.430723  65.67828 1.436282  0.3703766      2.027282 
1 1 1 27 2  9  o 39.65379 1.366236  15.95010       1.006840  16.14949       1.221174  15.52684       1.779235  40.09711 1.522770  39.21048 2.268826  0.8866348      2.732471 
1 1 1 27 2  10 o 7.901096 2.302468  -0.2138588     0.6651455 0.8174089      0.9424839 -1.237172      0.9388421 9.880584 3.632160  5.921608 2.830696  3.958975       4.604935 
1 1 1 27 2  11 o 32.61714 1.393728  10.79149       0.9022682 10.64070       1.356951  10.91098       1.207999  32.38575 2.094981  32.84853 1.838741  -0.4627762     2.787457 
1 1 1 27 2  12 o 16.55144 2.438257  2.962654       0.7982411 1.991328       1.119623  3.966792       1.138377  13.51971 3.915678  19.58317 2.906520  -6.063460      4.876514 
1 1 1 27 2  13 o 7.847303 2.515585  -0.6394717     0.8654807 -1.125322      1.231626  -0.1655106     1.216464  7.204202 3.377824  8.490405 3.728668  -1.286203      5.031169 
1 1 1 27 2  14 o 8.089863 2.659962  -0.9756866     1.037184  -0.9536551     1.524786  -0.9946587     1.414964  8.290619 3.845242  7.889108 3.676371  0.4015112      5.319923 
1 1 1 27 2  15 o 12.45444 3.592116  1.570681       1.387813  2.054122       1.568301  -0.1744820     2.979722  13.11077 4.698392  11.79810 5.434915  1.312667       7.184232 
1 1 1 27 3  0  o 29.48604 2.374244  8.877514       1.382425  8.877514       1.382425  8.877514       1.382425  29.48604 2.374244  29.48604 2.374244  0.000000       0.000000 
1 1 1 27 3  1  o 68.03909 1.017668  46.35723       1.384649  47.24949       1.959550  45.46744       1.956831  68.69381 1.426293  67.38436 1.451992  1.309448       2.035336 
1 1 1 27 3  2  f 92.34705 1.142857  86.30983       2.064574  90.10381       2.689543  80.86694       3.221402  94.86139 1.417617  89.83270 1.793001  5.028694       2.285715 
1 1 1 27 3  3  o 67.44553 1.135948  45.77113       1.525389  48.57304       2.104504  42.66972       2.214118  69.63689 1.511055  65.25418 1.696534  4.382706       2.271897 
1 1 1 27 3  4  o 55.93105 1.134678  31.38845       1.266274  32.02254       1.742437  30.67874       1.843389  56.53493 1.541027  55.32718 1.665898  1.207756       2.269357 
1 1 1 27 3  5  o 61.02299 1.213547  37.29978       1.472510  36.99164       1.975041  37.68543       2.209520  60.74789 1.625604  61.29810 1.802274  -0.5502129     2.427094 
1 1 1 27 3  6  o 26.12296 1.743499  6.710883       0.8989005 5.483575       1.177678  8.423937       1.391347  23.32525 2.524469  28.92068 2.405453  -5.595423      3.486997 
1 1 1 27 3  7  f 31.91166 1.342848  9.949264       0.8189628 9.334545       1.004680  11.16660       1.413825  30.50069 1.646980  33.32263 2.121419  -2.821941      2.685696 
1 1 1 27 3  8  o 64.56744 0.9914480 41.83010       1.280025  42.69278       1.833688  41.01019       1.787646  65.21581 1.405861  63.91906 1.398367  1.296757       1.982896 
1 1 1 27 3  9  o 68.25397 1.037673  46.73627       1.415689  45.54990       1.961732  48.02555       2.045039  67.35308 1.456304  69.15485 1.478594  -1.801773      2.075346 
1 1 1 27 3  10 o 38.88933 1.541845  15.44504       1.063171  15.63473       1.248035  14.94320       2.029945  39.42805 1.582674  38.35061 2.646562  1.077442       3.083691 
1 1 1 27 3  11 o 21.38952 1.778328  4.633368       0.7560502 5.422312       1.122235  3.977699       1.023065  23.05704 2.433607  19.72200 2.593716  3.335041       3.556656 
1 1 1 27 3  12 o 16.31974 2.957420  3.414427       0.9449906 1.133364       2.139263  3.967444       1.053331  13.00907 5.271369  19.63041 2.682907  -6.621340      5.914839 
1 1 1 27 3  13 o 37.95704 1.405331  14.72416       1.056800  14.22587       1.591992  15.11673       1.413041  37.32964 2.132344  38.58444 1.831103  -1.254807      2.810663 
1 1 1 27 3  14 o 10.02210 2.958709  0.4814381      0.9891852 0.8026049      1.472166  0.2170862      1.335619  10.71780 4.361921  9.326399 3.998686  1.391397       5.917419 
1 1 1 27 3  15 o 10.55910 3.047500  0.8902341      1.020298  0.5717267      1.571205  1.122477       1.341667  10.25800 4.365521  10.86020 4.253380  -0.6022043     6.094999 
1 1 1 27 4  0  o 30.72686 1.678445  9.534032       1.024993  9.534032       1.024993  9.534032       1.024993  30.72686 1.678445  30.72686 1.678445  0.000000       0.000000 
1 1 1 27 4  1  o 51.48209 1.041182  26.14443       1.024834  25.24246       1.264354  27.87218       1.749888  50.21644 1.258904  52.74774 1.658733  -2.531296      2.082363 
1 1 1 27 4  2  o 33.39546 1.278070  11.21525       0.8277643 11.33764       1.052494  11.01679       1.340255  33.64418 1.564155  33.14674 2.021699  0.4974327      2.556139 
1 1 1 27 4  3  o 26.74463 1.560684  7.143369       0.7976660 7.059674       0.9886710 7.299446       1.350109  26.53538 1.862930  26.95387 2.504482  -0.4184933     3.121368 
1 1 1 27 4  4  o 12.73610 2.799172  1.629121       0.7824305 1.590962       1.038678  1.679181       1.189676  12.51183 3.809378  12.96036 4.102450  -0.4485273     5.598344 
1 1 1 27 4  5  o 10.07765 3.002243  0.1965752      1.012301  1.052230       1.063363  -8.076411      3.306462  10.92898 3.873547  9.226333 4.587973  1.702644       6.004487 
1 1 1 27 4  6  f 9.788713 2.685239  0.6527972      0.7150977 0.7832725      0.8502529 0.3374318      1.321877  9.595410 3.457387  9.982017 4.109563  -0.3866062     5.370478 
1 1 1 27 4  7  o 15.66179 2.591682  2.471591       0.7742074 2.120313       0.9625161 3.115412       1.303061  14.17261 3.428136  17.15098 3.887820  -2.978367      5.183364 
1 1 1 27 4  8  o 40.52395 1.021753  16.48545       0.8278323 15.90777       1.163979  17.07674       1.177604  39.80372 1.462148  41.24418 1.427600  -1.440456      2.043506 
1 1 1 27 4  9  o 24.60095 1.466661  6.095922       0.7210531 5.949900       0.9960238 6.256720       1.045199  24.29408 2.049931  24.90783 2.098133  -0.6137505     2.933322 
1 1 1 27 4  10 o 9.275078 2.563315  0.5539508      0.6919804 0.3843836      1.020091  0.6984903      0.9418059 9.003539 3.643460  9.546618 3.606595  -0.5430784     5.126630 
1 1 1 27 4  11 o 21.77057 3.422423  5.291598       1.452093  5.228323       2.078078  5.351975       2.029910  21.61220 4.916999  21.92894 4.761833  -0.3167400     6.844847 
1 1 1 27 4  12 o 13.57058 2.738292  2.021025       0.8081921 1.353009       1.182344  2.606892       1.107260  11.70477 4.090800  15.43640 3.641200  -3.731631      5.476585 
1 1 1 27 4  13 o 16.18547 2.669492  2.947130       0.8520477 2.383541       1.269898  3.408591       1.149093  14.62716 4.149032  17.74379 3.360103  -3.116634      5.338985 
1 1 1 27 4  14 o 20.96792 2.553555  4.947467       1.026248  4.332826       1.536193  5.442860       1.379145  19.37056 4.091948  22.56528 3.055900  -3.194717      5.107109 
1 1 1 27 4  15 o 18.01025 3.122390  4.014139       1.114528  3.579323       1.707127  4.337154       1.471379  16.81646 4.823613  19.20405 3.966112  -2.387592      6.244781 
1 1 1 27 5  0  o 92.73163 1.493548  86.12008       2.768375  86.12008       2.768375  86.12008       2.768375  92.73163 1.493548  92.73163 1.493548  0.000000       0.000000 
1 1 1 27 5  1  o 75.37151 1.019382  56.85549       1.530625  56.55237       2.072194  57.21945       2.270654  75.15489 1.378616  75.58813 1.501992  -0.4332352     2.038764 
1 1 1 27 5  2  o 24.18981 1.734620  6.476394       0.7490931 7.666356       0.9331594 4.319943       1.256200  27.66095 1.686781  20.71866 3.031567  6.942293       3.469241 
1 1 1 27 5  3  o 36.20214 1.242541  13.35583       0.8611873 13.94947       1.085929  12.34972       1.413713  37.31798 1.454967  35.08630 2.014623  2.231682       2.485083 
1 1 1 27 5  4  o 72.14897 1.132691  52.11954       1.632971  55.33878       2.342510  49.07623       2.277599  74.31692 1.576027  69.98103 1.627297  4.335892       2.265383 
1 1 1 27 5  5  o 22.78735 1.921332  5.371167       0.8494090 5.991665       1.118206  4.524703       1.306040  24.41001 2.290466  21.16470 3.085422  3.245316       3.842663 
1 1 1 27 5  6  o 13.72217 3.057417  1.908043       0.9362423 1.970418       1.326564  1.846140       1.321544  13.89515 4.320260  13.54919 4.327418  0.3459597      6.114834 
1 1 1 27 5  7  o 26.29185 1.807194  7.017190       0.9443809 7.556631       1.301115  6.416594       1.372887  27.38221 2.375839  25.20150 2.723819  2.180714       3.614388 
1 1 1 27 5  8  o 48.59968 1.219749  23.72820       1.125207  23.68169       1.387362  23.81759       1.923463  48.57209 1.428148  48.62727 1.977762  -0.5518341E-01 2.439497 
1 1 1 27 5  9  o 38.12554 1.117999  14.59964       0.8520611 15.26281       1.217602  13.96324       1.192774  38.97581 1.561997  37.27528 1.599954  1.700535       2.235998 
1 1 1 27 5  10 o 44.58155 1.416281  20.52228       1.144044  18.93499       2.082557  21.20833       1.369137  43.22750 2.408833  45.93560 1.490279  -2.708092      2.832562 
1 1 1 27 5  11 o 11.18578 2.752823  1.183906       0.7381466 1.348359       1.205385  1.085233       0.9336912 11.79552 4.129709  10.57604 3.641104  1.219485       5.505646 
1 1 1 27 5  12 o 10.84102 3.624128  -0.5292345     1.182738  -0.4018355     1.237180  -1.881979      4.031415  8.204715 3.668294  13.47733 6.251466  -5.272616      7.248256 
1 1 1 27 5  13 o 24.34123 2.011544  6.104248       0.9691415 6.540747       1.500403  5.791762       1.269499  25.03004 2.997206  23.65243 2.683655  1.377604       4.023089 
1 1 1 27 5  14 o 32.30514 1.796272  10.92686       1.158939  11.54864       1.694225  10.38004       1.588822  33.15777 2.554793  31.45250 2.525748  1.705269       3.592544 
1 1 1 27 5  15 o 8.062408 2.609386  -0.3770916     0.8407862 -0.4247587     1.632727  -0.3598894     0.9808344 9.046110 4.114266  7.078707 3.210670  1.967403       5.218772 
1 1 1 27 6  0  o 78.65884 1.425256  61.97483       2.240536  61.97483       2.240536  61.97483       2.240536  78.65884 1.425256  78.65884 1.425256  0.000000       0.000000 
1 1 1 27 6  1  o 67.32604 1.191178  45.25740       1.476847  45.01211       1.769248  45.82106       2.681970  67.05134 1.319323  67.60075 1.983684  -0.5494080     2.382355 
1 1 1 27 6  2  o 47.69998 1.114484  23.29077       1.012892  24.58148       1.274110  21.07419       1.669686  49.54946 1.285695  45.85050 1.820794  3.698956       2.228969 
1 1 1 27 6  3  o 42.36642 1.150248  18.29595       0.9387229 19.24751       1.195911  16.76861       1.515127  43.83941 1.363968  40.89344 1.852531  2.945969       2.300496 
1 1 1 27 6  4  o 32.20538 1.358765  10.54595       0.8629136 11.68898       1.171732  9.191373       1.275556  34.14821 1.715657  30.26254 2.107484  3.885670       2.717529 
1 1 1 27 6  5  o 15.57135 2.679375  2.520016       0.8107831 2.370362       1.032906  2.760242       1.308654  14.99513 3.503786  16.14756 4.054588  -1.152422      5.358750 
1 1 1 27 6  6  o 51.18903 1.181246  26.65823       1.110861  27.24904       1.337998  25.34749       1.992922  52.14948 1.282849  50.22859 1.983852  1.920883       2.362492 
1 1 1 27 6  7  o 13.02661 2.617247  1.900126       0.7617995 2.513273       0.9267689 0.6227358      1.337677  15.47569 3.103687  10.57752 4.215097  4.898168       5.234493 
1 1 1 27 6  8  o 56.41935 1.242292  32.20125       1.328190  32.62486       1.641114  31.39700       2.261271  57.01178 1.439276  55.82692 2.025251  1.184860       2.484585 
1 1 1 27 6  9  o 37.03194 1.448115  13.82026       0.9960324 13.84182       1.774782  13.81035       1.203416  36.99701 2.398547  37.06688 1.623304  -0.6986618E-01 2.896230 
1 1 1 27 6  10 o 13.45556 2.648306  1.888538       0.7324636 2.209413       1.135912  1.660159       0.9583071 14.36659 3.867244  12.54453 3.619187  1.822054       5.296611 
1 1 1 27 6  11 o 18.11110 2.324927  3.503276       0.8105357 4.487051       1.156090  2.552229       1.136697  20.90745 2.764781  15.31474 3.738601  5.592709       4.649855 
1 1 1 27 6  12 o 16.88402 2.591892  2.946452       0.8780206 4.496998       1.358276  1.833460       1.150779  20.73803 3.274844  13.03001 4.018334  7.708018       5.183784 
1 1 1 27 6  13 o 38.44423 2.178665  15.14093       1.675142  15.14093       1.675142  ?              ?         38.44423 2.178665  ?        ?         ?              ?        
1 1 1 27 6  14 o 18.01135 3.072791  3.769064       1.087866  4.611810       1.683501  3.164876       1.425448  19.71262 4.384865  16.31009 4.305943  3.402534       6.145583 
1 1 1 27 6  15 o 12.35868 5.575745  0.000000       0.000000  ?              ?         0.4391127      2.919396  ?        ?         12.35868 5.575745  ?              ?        
1 1 1 27 7  0  o 39.79233 1.484231  15.91268       1.177639  15.91268       1.177639  15.91268       1.177639  39.79233 1.484231  39.79233 1.484231  0.000000       0.000000 
1 1 1 27 7  1  o 73.61180 1.133844  53.92427       1.627800  52.69294       2.071888  55.91013       2.631177  72.53558 1.428187  74.68802 1.761445  -2.152435      2.267688 
1 1 1 27 7  2  o 53.27203 1.068701  28.53135       1.087142  28.77524       1.352897  28.08684       1.826466  53.60899 1.261819  52.93507 1.725195  0.6739197      2.137402 
1 1 1 27 7  3  o 27.96113 1.595329  7.983506       0.8598951 8.402749       1.096899  7.315077       1.385038  28.94630 1.894714  26.97597 2.567170  1.970335       3.190659 
1 1 1 27 7  4  o 42.38242 1.172885  17.85873       0.9171947 17.62794       1.098517  18.38994       1.666589  41.95360 1.309205  42.81125 1.946438  -0.8576546     2.345771 
1 1 1 27 7  5  o 17.20743 3.572893  2.934611       1.127154  3.231787       2.530433  2.861050       1.258951  17.97436 5.997066  16.44050 3.885546  1.533861       7.145787 
1 1 1 27 7  6  o 10.39880 2.960859  0.5128275      0.9444454 0.6650344      1.379608  0.3785850      1.295638  10.81666 4.289992  9.980936 4.081998  0.8357191      5.921717 
1 1 1 27 7  7  o 20.12857 4.228836  2.608486       1.189229  2.126280       1.244993  7.632503       4.018611  14.22273 4.132265  26.03442 7.379471  -11.81169      8.457671 
1 1 1 27 7  8  f 24.57384 2.102390  5.981992       1.016161  4.689910       1.333561  7.770916       1.569148  21.47070 3.105536  27.67698 2.834752  -6.206284      4.204780 
1 1 1 27 7  9  o 19.10957 2.695489  3.489756       0.9125273 2.967692       1.066034  4.921082       1.765137  16.76983 3.295872  21.44931 4.266131  -4.679485      5.390979 
1 1 1 27 7  10 o 9.075754 2.422210  0.5319157      0.6546990 -0.3601416     1.052602  1.094760       0.8361077 7.653151 3.403656  10.49836 3.447251  -2.845208      4.844421 
1 1 1 27 7  11 o 17.04711 2.330379  3.224436       0.7479448 2.460536       1.189900  3.723411       0.9616818 15.00935 3.921078  19.08487 2.519487  -4.075522      4.660758 
1 1 1 27 7  12 o 26.06057 1.740133  6.991510       0.8938367 6.816329       1.375787  7.119463       1.175794  25.71741 2.674816  26.40374 2.226568  -0.6863289     3.480265 
1 1 1 27 7  13 o 8.657072 2.673801  -0.1216454     0.8925151 -0.8610874     1.429389  0.3508726      1.142635  8.182457 3.767315  9.131688 3.795286  -0.9492311     5.347603 
1 1 1 27 7  14 o 25.77662 2.054222  6.936668       1.046308  8.552622       1.619866  5.779804       1.370584  28.31905 2.860029  23.23418 2.949499  5.084864       4.108444 
1 1 1 27 7  15 o 10.27131 3.321784  -0.9346713E-01 1.295976  -0.5569872E-01 1.460011  -0.2337843     2.814149  9.024039 4.011108  11.51857 5.296038  -2.494531      6.643569 
1 1 1 27 8  0  o 5.842886 3.742760  0.1125577      0.9518196 0.1125577      0.9518196 0.1125577      0.9518196 5.842886 3.742760  5.842886 3.742760  0.000000       0.000000 
1 1 1 27 8  1  o 40.56115 2.655843  21.81311       1.185709  23.32450       1.266033  11.02332       3.382700  48.26270 1.311607  32.85961 5.147202  15.40309       5.311685 
1 1 1 27 8  2  f 34.45710 1.351185  12.20478       0.8670763 12.77965       1.063534  11.06528       1.497363  35.71704 1.488832  33.19717 2.255257  2.519867       2.702370 
1 1 1 27 8  3  o 40.86658 1.520570  16.78983       1.197937  16.65965       1.973297  16.86581       1.507511  40.72061 2.422971  41.01257 1.837865  -0.2919579     3.041140 
1 1 1 27 8  4  o 29.22547 1.390614  8.671339       0.7535415 8.838529       0.9136332 8.315649       1.332613  29.69348 1.538441  28.75746 2.316987  0.9360275      2.781228 
1 1 1 27 8  5  o 38.49036 1.215957  14.46886       0.8585061 13.90074       1.017612  15.87160       1.599015  37.24078 1.366260  39.73994 2.011849  -2.499165      2.431913 
1 1 1 27 8  6  o 15.45414 2.489523  2.791665       0.7577642 3.497159       0.9269322 1.370248       1.315716  18.63045 2.487681  12.27783 4.313043  6.352612       4.979046 
1 1 1 27 8  7  o 33.10391 1.655639  10.91168       1.085550  9.988681       1.419972  12.20978       1.683965  31.45546 2.257115  34.75236 2.422806  -3.296906      3.311278 
1 1 1 27 8  8  o 40.53140 1.343071  16.15090       0.9867356 15.64650       1.161843  17.45624       1.869048  39.47645 1.471565  41.58635 2.247190  -2.109901      2.686143 
1 1 1 27 8  9  o 32.48561 1.694717  10.65185       1.087385  13.08530       1.591692  8.522204       1.489025  35.98410 2.211660  28.98712 2.568427  6.996981       3.389433 
1 1 1 27 8  10 o 11.96618 2.535273  1.262061       0.7284128 2.532506       1.104587  0.2844658      0.9689508 15.35236 3.646712  8.580010 3.523056  6.772348       5.070546 
1 1 1 27 8  11 o 8.840036 2.574449  0.3276586      0.7278807 0.1344378      1.150878  0.4564733      0.9396910 8.847123 3.749521  8.832949 3.528772  0.1417446E-01  5.148897 
1 1 1 27 8  12 o 8.274179 2.513545  0.2272449E-01  0.7496269 -0.4664649     1.221159  0.3185369      0.9496027 8.045626 3.619276  8.502733 3.488906  -0.4571075     5.027089 
1 1 1 27 8  13 o 34.77924 1.569942  12.41144       1.061056  12.55855       1.718897  12.32088       1.348679  34.83252 2.467375  34.72596 1.941889  0.1065598      3.139884 
1 1 1 27 8  14 o 20.31140 6.542371  0.000000       0.000000  ?              ?         5.837475       3.015936  ?        ?         20.31140 6.542371  ?              ?        
1 1 1 27 8  15 o 9.235778 4.078424  0.8618151E-01  1.476712  0.8618151E-01  1.476712  ?              ?         9.235778 4.078424  ?        ?         ?              ?        
1 1 1 27 9  0  o 24.28631 2.034986  6.031147       0.9750525 6.031147       0.9750525 6.031147       0.9750525 24.28631 2.034986  24.28631 2.034986  0.000000       0.000000 
1 1 1 27 9  1  o 36.89016 1.163291  13.51665       0.8241424 13.21445       1.025145  14.06885       1.385749  36.32289 1.411156  37.45744 1.849764  -1.134552      2.326583 
1 1 1 27 9  2  o 8.461475 2.482587  0.2100489      0.6545929 0.2671149      0.7916893 0.8672685E-01  1.163822  7.938605 3.210891  8.984346 3.787234  -1.045742      4.965175 
1 1 1 27 9  3  o 24.09610 1.731023  5.619013       0.7902594 5.200077       0.9579031 6.511742       1.398321  22.75907 2.104442  25.43312 2.749015  -2.674049      3.462046 
1 1 1 27 9  4  o 15.90574 2.452016  2.668894       0.6837738 2.736030       0.7909592 2.470315       1.360323  16.48520 2.398998  15.32627 4.277189  1.158934       4.904033 
1 1 1 27 9  5  o 33.10688 1.457089  10.94995       0.9541475 10.58861       1.250417  11.45362       1.476269  32.46770 1.925632  33.74607 2.187320  -1.278374      2.914177 
1 1 1 27 9  6  o 10.91079 2.820782  0.7147145      0.7818351 0.2325822      0.9458739 1.754585       1.389120  8.442973 3.476179  13.37861 4.443358  -4.935637      5.641565 
1 1 1 27 9  7  o 18.10271 2.376639  3.259815       0.7754267 3.036948       0.9201267 3.806011       1.440451  17.30983 2.657816  18.89559 3.940770  -1.585760      4.753278 
1 1 1 27 9  8  o 32.34637 3.642188  11.58946       1.110819  11.65902       1.150645  10.63651       4.258984  34.05216 1.689533  30.64057 7.085732  3.411594       7.284375 
1 1 1 27 9  9  o 22.79631 2.304930  5.880638       0.8743464 6.507873       1.041107  4.379456       1.610633  25.38982 2.050245  20.20281 4.128839  5.187006       4.609860 
1 1 1 27 9  10 o 20.52693 1.765458  4.090471       0.7060778 5.248981       1.171257  3.429104       0.8849599 22.69104 2.580881  18.36282 2.409651  4.328220       3.530916 
1 1 1 27 9  11 o 24.91764 1.668626  6.300490       0.8124902 6.523408       1.304374  6.159163       1.038586  25.22400 2.585582  24.61128 2.109979  0.6127205      3.337251 
1 1 1 27 9  12 o 9.814803 2.854614  0.4210963      0.8673840 0.6994050      1.463437  0.2703816      1.076933  10.79684 4.366104  8.832767 3.678644  1.964073       5.709228 
1 1 1 27 9  13 o 23.77658 2.097693  6.036061       0.9222941 5.713108       1.621347  6.190555       1.121405  23.05688 3.515974  24.49629 2.288928  -1.439411      4.195386 
1 1 1 27 9  14 o 12.08448 3.729114  -0.1080928     1.352517  -0.8699023     1.500122  3.201573       3.126766  8.212246 3.810860  15.95672 6.411124  -7.744472      7.458228 
1 1 1 27 9  15 o 15.56166 3.942719  3.159548       1.423996  2.974283       1.635912  3.738897       2.892897  15.15928 4.811957  15.96405 6.247016  -0.8047714     7.885438 
1 1 1 27 10 0  o 6.739850 3.944946  0.5580800      0.8733778 0.5580800      0.8733778 0.5580800      0.8733778 6.739850 3.944946  6.739850 3.944946  0.000000       0.000000 
1 1 1 27 10 1  o 25.97338 1.701171  6.759955       0.8677037 6.686948       1.122414  6.868392       1.367924  25.81048 2.174337  26.13629 2.616905  -0.3258038     3.402343 
1 1 1 27 10 2  o 29.89409 1.353886  9.047252       0.7510785 9.191236       0.9104388 8.740488       1.328903  30.28780 1.502980  29.50037 2.252350  0.7874298      2.707772 
1 1 1 27 10 3  o 33.51207 1.334235  11.50112       0.7906151 11.77555       0.9290632 10.78065       1.505370  34.28208 1.355028  32.74205 2.298833  1.540024       2.668471 
1 1 1 27 10 4  o 24.59715 1.668205  6.332260       0.7505581 6.744949       0.9126831 5.470104       1.319173  25.92140 1.760482  23.27291 2.834138  2.648483       3.336411 
1 1 1 27 10 5  o 48.88257 1.160512  23.59047       0.9436412 23.29227       1.067019  24.66084       2.021579  48.22720 1.106242  49.53794 2.040436  -1.310741      2.321023 
1 1 1 27 10 6  o 32.21002 1.492666  10.70995       0.8551428 11.04644       1.010675  9.862033       1.604372  33.17625 1.523191  31.24378 2.567507  1.932474       2.985331 
1 1 1 27 10 7  o 15.38963 4.045382  1.631214       0.8835393 1.579596       0.9064248 2.614877       3.956896  12.27597 3.512762  18.50330 7.288413  -6.227331      8.090764 
1 1 1 27 10 8  o 24.81184 1.985886  6.358522       0.8631529 6.482368       1.008668  6.019767       1.668206  25.36384 1.988397  24.25985 3.438205  1.103994       3.971773 
1 1 1 27 10 9  o 19.79675 2.737283  4.780676       0.9242784 5.538473       1.087067  2.803486       1.755918  23.39005 2.323780  16.20344 4.956907  7.186604       5.474566 
1 1 1 27 10 10 o 21.53681 3.413504  5.258266       1.482418  3.468562       2.181591  6.793523       2.020567  17.65898 5.550297  25.41465 3.975202  -7.755665      6.827007 
1 1 1 27 10 11 o 22.08859 2.107573  5.071688       0.9142774 4.932511       1.421967  5.169774       1.193739  21.75303 3.268435  22.42414 2.661726  -0.6711121     4.215146 
1 1 1 27 10 12 o 11.66541 2.982587  1.302998       0.8578591 0.9986511      1.568829  1.432816       1.024611  11.61527 4.584819  11.71555 3.816113  -0.1002769     5.965173 
1 1 1 27 10 13 o 15.56422 3.624536  2.890697       1.328658  3.342075       1.681557  2.140596       2.167709  16.81156 4.776233  14.31688 5.453131  2.494684       7.249072 
1 1 1 27 10 14 o 18.92595 4.560689  4.447076       1.708496  4.447076       1.708496  ?              ?         18.92595 4.560689  ?        ?         ?              ?        
1 1 1 27 10 15 o 10.13560 3.266509  -0.2069284     1.464973  0.6775280      1.698932  -2.771248      2.892836  10.54606 4.515350  9.725129 4.721434  0.8209343      6.533018 
1 1 1 27 11 0  o 51.35750 1.366433  26.45328       1.401333  26.45328       1.401333  26.45328       1.401333  51.35750 1.366433  51.35750 1.366433  0.000000       0.000000 
1 1 1 27 11 1  o 32.58985 2.808634  10.18309       1.272548  9.962585       1.366603  11.62165       3.490544  31.49646 2.169455  33.68324 5.181426  -2.186781      5.617269 
1 1 1 27 11 2  f 71.10249 1.574714  51.79351       1.659740  52.28831       1.820614  49.35909       4.038344  72.25110 1.259921  69.95388 2.886433  2.297218       3.149428 
1 1 1 27 11 3  o 15.37023 3.752542  1.955379       0.7950558 1.969867       0.8154485 1.676517       3.577472  13.69075 3.056306  17.04971 6.854581  -3.358968      7.505084 
1 1 1 27 11 4  o 59.03679 1.848796  37.46810       1.436617  38.30445       1.544367  32.09413       3.914748  61.83231 1.248835  56.24127 3.480316  5.591034       3.697592 
1 1 1 27 11 5  o 46.62097 2.834712  22.34252       1.021564  22.35787       1.042564  21.97312       5.115463  47.24813 1.103286  45.99380 5.561036  1.254326       5.669423 
1 1 1 27 11 6  o 50.60248 1.173392  26.21179       1.087311  26.96828       1.309012  24.52836       1.952723  51.85541 1.262175  49.34955 1.978461  2.505856       2.346783 
1 1 1 27 11 7  o 18.79720 2.302664  3.657137       0.7408341 3.647407       0.8623849 3.684541       1.447260  19.01018 2.268219  18.58421 4.008021  0.4259682      4.605329 
1 1 1 27 11 8  o 43.10740 1.311964  18.83830       1.033795  19.03292       1.236866  18.38721       1.883028  43.53979 1.420386  42.67500 2.206243  0.8647919      2.623929 
1 1 1 27 11 9  o 11.29835 2.979092  1.078497       0.8781915 1.330812       1.044474  0.4698397      1.622229  11.59172 3.852921  11.00499 4.544771  0.5867281      5.958183 
1 1 1 27 11 10 o 48.14084 1.522846  23.86918       1.379909  24.55602       1.701750  22.55053       2.357944  49.30154 1.725858  46.98014 2.509512  2.321407       3.045692 
1 1 1 27 11 11 o 47.05880 1.285358  20.95776       1.168821  29.93268       1.964228  16.03771       1.454325  54.34468 1.807194  39.77291 1.828286  14.57178       2.570716 
1 1 1 27 11 12 o 18.27935 4.379769  2.461849       0.7025093 5.509877       5.370780  2.408792       0.7085972 21.22207 8.449422  15.33663 2.310147  5.885444       8.759538 
1 1 1 27 11 13 f 15.41323 3.633975  2.868850       1.352398  3.454923       1.691718  1.831104       2.251113  17.02248 4.776085  13.80399 5.478331  3.218493       7.267950 
1 1 1 27 11 14 o 10.42043 3.400005  -0.3837766     1.635960  0.5489451      1.903096  -3.024224      3.202015  10.72616 4.687412  10.11471 4.926286  0.6114483      6.800009 
1 1 1 27 12 0  o 76.54398 1.399330  58.71050       2.140607  58.71050       2.140607  58.71050       2.140607  76.54398 1.399330  76.54398 1.399330  0.000000       0.000000 
1 1 1 27 12 1  f 32.17709 1.340102  10.31464       0.8018743 10.17852       0.9666519 10.61498       1.435891  31.86260 1.516907  32.49157 2.209636  -0.6289673     2.680205 
1 1 1 27 12 2  o 7.041378 2.228926  -0.3087170     0.6165159 0.1145637E-01  0.7211456 -1.178222      1.188410  6.970317 2.961693  7.112438 3.331788  -0.1421204     4.457851 
1 1 1 27 12 3  o 49.96715 1.117576  25.08373       1.024646  25.14473       1.226604  24.94288       1.863955  50.09842 1.224194  49.83588 1.870093  0.2625313      2.235151 
1 1 1 27 12 4  o 39.62902 1.233222  16.25867       0.9008647 17.14558       1.098086  14.43290       1.575497  41.36414 1.327341  37.89391 2.078826  3.470226       2.466445 
1 1 1 27 12 5  o 21.42999 1.747313  4.410950       0.6425746 4.214630       0.7315421 5.074018       1.344422  20.48178 1.785836  22.37819 3.003865  -1.896410      3.494627 
1 1 1 27 12 6  o 40.40788 1.244616  16.36052       0.9020039 16.27987       1.061178  16.57052       1.712303  40.28150 1.317202  40.53426 2.112167  -0.2527542     2.489231 
1 1 1 27 12 7  f 56.23264 1.242480  32.27953       1.245228  32.87542       1.468142  30.75186       2.350685  57.24783 1.282269  55.21744 2.128572  2.030396       2.484961 
1 1 1 27 12 8  o 34.06534 1.552104  12.39508       0.9497089 13.44801       1.148054  10.11263       1.690299  36.57421 1.569486  31.55647 2.678213  5.017736       3.104209 
1 1 1 27 12 9  o 13.41288 3.176389  1.646947       0.9393988 1.338947       1.122169  2.368298       1.717341  11.72589 3.993662  15.09986 4.940491  -3.373975      6.352778 
1 1 1 27 12 10 o 27.73908 2.084728  7.318666       1.092981  6.196233       1.310467  9.883868       1.981100  24.58926 2.664715  30.88891 3.206814  -6.299652      4.169456 
1 1 1 27 12 11 o 19.19261 5.035658  0.000000       0.000000  ?              ?         4.226573       1.957145  ?        ?         19.19261 5.035658  ?              ?        
1 1 1 27 12 12 o 9.833765 3.105251  -0.3643546     1.237491  -0.1108318     1.625304  -0.7140482     1.908842  9.823668 4.312091  9.843863 4.469475  -0.2019596E-01 6.210503 
1 1 1 27 12 13 o 12.12345 3.421927  1.295318       1.258512  1.705482       1.571489  0.5618644      2.101452  12.68661 4.686598  11.56028 4.987397  1.126330       6.843853 
1 1 1 27 12 14 o 20.36447 3.775810  6.173449       1.778215  7.728244       2.148165  2.788853       3.169454  25.69507 4.180110  15.03386 6.289170  10.66121       7.551621 
1 1 1 27 13 0  o 63.68035 1.726417  40.71533       2.195201  40.71533       2.195201  40.71533       2.195201  63.68035 1.726417  63.68035 1.726417  0.000000       0.000000 
1 1 1 27 13 1  o 33.42730 1.242481  10.83891       0.7587740 10.32730       0.8952551 12.14371       1.429722  32.09755 1.394585  34.75705 2.056736  -2.659504      2.484961 
1 1 1 27 13 2  o 37.06457 1.176076  13.41026       0.8033892 12.85767       0.9553707 14.74455       1.484565  35.81857 1.333625  38.31057 1.937540  -2.492001      2.352152 
1 1 1 27 13 3  o 17.03037 2.383670  2.893628       0.6961958 2.791099       0.8000205 3.213528       1.413139  16.64981 2.402491  17.41092 4.117714  -0.7611084     4.767340 
1 1 1 27 13 4  o 5.848784 2.021263  -1.264652      0.5768906 -1.232943      0.6462579 -1.389027      1.279919  4.459252 2.179676  7.238316 3.404559  -2.779064      4.042526 
1 1 1 27 13 5  o 27.38969 1.544327  7.835730       0.6892068 8.046386       0.7814229 7.097890       1.462449  28.31790 1.379733  26.46148 2.763354  1.856424       3.088655 
1 1 1 27 13 6  o 68.17186 1.169045  46.03896       1.323844  45.52046       1.496745  47.90229       2.837365  67.39418 1.110441  68.94954 2.057567  -1.555359      2.338089 
1 1 1 27 13 7  o 22.05037 2.064903  5.076214       0.8213931 5.272012       0.9820927 4.620406       1.498442  22.85924 2.148130  21.24150 3.527157  1.617743       4.129807 
1 1 1 27 13 8  o 41.56537 1.332038  16.79992       1.019544  15.90676       1.208933  18.99969       1.897258  39.77852 1.519580  43.35222 2.188190  -3.573704      2.664076 
1 1 1 27 13 9  o 9.904390 2.902961  0.2311944      0.9099378 -0.1170578     1.130135  0.8730834      1.534311  8.352980 3.631218  11.45580 4.530231  -3.102821      5.805923 
1 1 1 27 13 10 o 20.54411 2.923026  4.719785       1.079282  4.964224       1.292385  4.156409       1.962032  21.93304 2.946205  19.15519 5.049376  2.777845       5.846052 
1 1 1 27 13 11 f 20.61230 3.308781  4.799308       1.315832  4.820305       1.707404  4.768598       2.064881  20.85656 4.240628  20.36805 5.080276  0.4885120      6.617562 
1 1 1 27 13 12 o 26.38406 4.247815  7.083997       1.607072  6.525983       1.721196  10.87822       4.488170  24.73250 3.479624  28.03562 7.750351  -3.303118      8.495630 
1 1 1 27 13 13 o 22.95685 2.993907  6.323474       1.282667  7.052815       1.643681  5.187658       2.051193  25.50313 3.222510  20.41057 5.046717  5.092552       5.987814 
1 1 1 27 13 14 o 12.39468 3.729747  1.191908       1.632807  1.859479       1.952814  -0.3592014     2.976689  13.04041 5.125386  11.74895 5.419823  1.291470       7.459495 
1 1 1 27 14 0  o 23.66839 3.153768  5.927380       1.451287  5.927380       1.451287  5.927380       1.451287  23.66839 3.153768  23.66839 3.153768  0.000000       0.000000 
1 1 1 27 14 1  o 11.57296 2.380451  1.472151       0.6784245 2.198765       0.8063615 -0.2883910     1.255166  14.50956 2.881103  8.636374 3.790177  5.873182       4.760903 
1 1 1 27 14 2  o 37.57568 1.198488  14.44559       0.8148644 14.84404       0.9722914 13.50522       1.493692  38.49170 1.262988  36.65966 2.037242  1.832035       2.396976 
1 1 1 27 14 3  o 23.26270 1.693945  5.306751       0.6779807 5.173987       0.7759935 5.734981       1.393657  22.70491 1.708867  23.82048 2.925333  -1.115572      3.387890 
1 1 1 27 14 4  o 35.40061 1.211792  12.32613       0.7018579 12.13601       0.7881336 13.05465       1.542811  34.80129 1.132334  35.99993 2.142797  -1.198639      2.423584 
1 1 1 27 14 5  o 43.64977 1.171845  18.53378       0.8529842 18.05381       0.9626448 20.28774       1.840215  42.43764 1.134188  44.86191 2.050977  -2.424274      2.343691 
1 1 1 27 14 6  o 24.82300 1.734849  5.946899       0.7420654 5.689229       0.8467786 6.799742       1.540533  23.78212 1.780284  25.86389 2.978154  -2.081768      3.469699 
1 1 1 27 14 7  o 24.09246 1.853533  5.697881       0.8159332 5.441354       0.9636394 6.347603       1.533599  23.22637 2.074451  24.95855 3.072293  -1.732180      3.707065 
1 1 1 27 14 8  f 10.18685 2.896866  0.5647520      0.8392285 0.5522107      0.9963531 0.5953771      1.556985  9.325525 3.662378  11.04817 4.489357  -1.722645      5.793732 
1 1 1 27 14 9  o 9.204168 2.787430  -0.3890067     0.8839112 -1.015627      1.068338  0.9707527      1.573757  6.725888 3.152193  11.68245 4.598125  -4.956559      5.574861 
1 1 1 27 14 10 o 35.35339 1.965339  12.80701       1.385693  11.80827       1.878983  13.99783       2.051723  33.85243 2.775256  36.85434 2.783556  -3.001911      3.930678 
1 1 1 27 14 11 o 30.61152 3.055132  9.741822       1.870445  9.741822       1.870445  ?              ?         30.61152 3.055132  ?        ?         ?              ?        
1 1 1 27 14 12 o 15.78308 4.630623  2.382562       1.971508  -0.5404315E-01 5.771100  2.704490       2.097708  16.17418 7.493673  15.39198 5.442017  0.7822008      9.261247 
1 1 1 27 14 13 o 9.599678 3.037570  -0.1280316     1.166937  0.2671517      1.411869  -0.9800116     2.073050  9.537486 4.100953  9.661871 4.482133  -0.1243849     6.075141 
1 1 1 27 14 14 o 13.76864 3.875380  2.282521       1.639634  2.863995       1.971828  0.9795043      2.951745  14.79736 5.271720  12.73992 5.681835  2.057440       7.750760 
1 1 1 27 15 0  o 48.96603 3.585508  24.54042       3.473744  24.54042       3.473744  24.54042       3.473744  48.96603 3.585508  48.96603 3.585508  0.000000       0.000000 
1 1 1 27 15 1  o 66.14700 1.089266  44.03220       1.405393  44.58654       1.804770  43.17818       2.240084  66.69939 1.352913  65.59460 1.707522  1.104797       2.178533 
1 1 1 27 15 2  o 85.84506 1.144447  74.28957       1.862668  75.04925       2.300662  72.84415       3.173464  86.53220 1.329368  85.15792 1.863282  1.374275       2.288894 
1 1 1 27 15 3  o 51.80070 1.085340  27.03457       1.020045  27.17989       1.212164  26.68197       1.888113  52.07999 1.163752  51.52141 1.832358  0.5585823      2.170681 
1 1 1 27 15 4  o 38.18780 1.185478  14.29474       0.7363177 14.03946       0.8246183 15.29889       1.635475  37.42581 1.101671  38.94979 2.099466  -1.523987      2.370957 
1 1 1 27 15 5  o 25.29299 1.663567  6.446314       0.6715847 6.436762       0.7504129 6.484750       1.505258  25.32099 1.481800  25.26499 2.978941  0.5599403E-01  3.327134 
1 1 1 27 15 6  o 47.36570 1.220246  22.46681       0.9869397 22.37750       1.131148  22.75164       2.019962  47.23956 1.197247  47.49184 2.126641  -0.2522812     2.440492 
1 1 1 27 15 7  o 21.80849 2.155532  4.799065       0.8726715 4.705706       1.049826  5.007820       1.569852  21.54973 2.435822  22.06726 3.556972  -0.5175266     4.311065 
1 1 1 27 15 8  o 12.99731 3.219039  1.506613       1.049532  0.9016869      1.401896  2.278018       1.583092  11.23328 4.358356  14.76134 4.738521  -3.528055      6.438078 
1 1 1 27 15 9  o 13.25806 3.332687  1.607857       1.125486  0.9950857      1.505795  2.383525       1.694159  11.56616 4.510904  14.94997 4.907032  -3.383817      6.665375 
1 1 1 27 15 10 f 11.25195 3.317738  0.5570234      1.236516  0.8031198      1.605847  0.1985889      1.938012  11.33883 4.578418  11.16507 4.802877  0.1737585      6.635476 
1 1 1 27 15 11 o 31.37988 2.414033  11.20443       1.379999  13.95692       1.794493  7.220695       2.158859  36.87468 2.433233  25.88509 4.170083  10.98959       4.828065 
1 1 1 27 15 12 o 19.31635 3.158375  4.565450       1.200480  5.303381       1.496530  3.233534       2.010555  22.23451 3.365332  16.39818 5.345640  5.836334       6.316750 
1 1 1 27 15 13 o 11.15597 3.284820  0.9575942      1.218214  1.358819       1.503689  0.1913024      2.078075  11.57913 4.509432  10.73280 4.777571  0.8463335      6.569640 
1 1 1 27 15 14 o 12.72354 5.671137  0.000000       0.000000  ?              ?         1.082826       2.936709  ?        ?         12.72354 5.671137  ?              ?        
1 1 1 27 16 0  o 30.50848 4.755471  9.042287       1.334732  8.764168       1.383582  12.77350       5.067748  29.25642 2.395788  31.76055 9.204249  0.000000       0.000000 
1 1 1 27 16 1  o 24.25075 1.566407  6.048342       0.7200868 6.349846       0.8994896 5.510280       1.201616  25.14017 1.788949  23.36133 2.571805  1.778835       3.132813 
1 1 1 27 16 2  f 14.08919 2.269176  2.405499       0.6011293 2.883323       0.7037720 1.116365       1.155971  16.92031 2.079666  11.25806 4.033812  5.662248       4.538353 
1 1 1 27 16 3  o 39.63787 1.174013  16.27251       0.8349575 16.93591       0.9946380 14.68944       1.536477  41.09596 1.210141  38.17979 2.012160  2.916172       2.348027 
1 1 1 27 16 4  o 21.48995 1.710778  4.337428       0.5863275 4.137811       0.6484497 5.232052       1.372773  20.29451 1.597599  22.68540 3.025676  -2.390886      3.421555 
1 1 1 27 16 5  f 16.41790 2.367323  2.643112       0.6178952 2.539240       0.6857125 3.091696       1.424995  15.86486 2.161104  16.97093 4.212660  -1.106070      4.734646 
1 1 1 27 16 6  o 15.96842 2.752024  2.617935       0.8471688 2.285804       1.057382  3.213321       1.415714  14.64158 3.625386  17.29526 4.141391  -2.653682      5.504048 
1 1 1 27 16 7  o 26.77121 2.228622  7.222358       1.174207  5.612094       1.569369  9.270185       1.769796  23.39086 3.354664  30.15155 2.934834  -6.760695      4.457243 
1 1 1 27 16 8  f 12.61961 3.259429  1.451182       1.073168  1.607438       1.434950  1.252858       1.616618  12.85594 4.505367  12.38327 4.711387  0.4726696      6.518857 
1 1 1 27 16 9  o 35.63011 1.955391  13.34232       1.359046  15.77595       1.861618  10.56530       1.988626  39.31759 2.367411  31.94263 3.112810  7.374968       3.910782 
1 1 1 27 16 10 o 14.97766 3.405097  2.494598       1.129274  2.706189       1.357521  2.019209       2.034806  15.58854 4.241881  14.36678 5.327775  1.221757       6.810194 
1 1 1 27 16 11 o 11.04621 3.261830  0.5755592      1.148484  0.5215307      1.411018  0.6816143      1.976909  10.25314 4.236699  11.83928 4.960697  -1.586143      6.523659 
1 1 1 27 16 12 o 10.84281 3.372348  -0.4223068E-02 1.478730  1.175703       1.687142  -3.914579      3.071372  11.80432 4.723221  9.881305 4.814781  1.923013       6.744697 
1 1 1 27 16 13 f 12.43015 3.977787  0.6200791      2.134930  -0.3115808E-01 3.230246  1.125186       2.844839  12.13128 5.615124  12.72902 5.635739  -0.5977459     7.955575 
1 1 1 27 17 0  o 24.16485 5.053066  8.920941       1.327408  9.200912       1.379071  5.392895       4.895511  29.99338 2.326546  18.33633 9.834688  0.000000       0.000000 
1 1 1 27 17 1  o 10.71969 2.648893  1.073838       0.6766008 1.197390       0.8126352 0.7946448      1.221580  10.84754 3.383121  10.59185 4.076889  0.2556925      5.297786 
1 1 1 27 17 2  o 29.33547 1.308166  8.748548       0.6771615 8.848563       0.7923170 8.477525       1.304269  29.69570 1.334060  28.97524 2.250661  0.7204590      2.616331 
1 1 1 27 17 3  o 41.86124 1.314068  17.34788       1.085668  15.98968       1.405186  19.35937       1.710052  39.87463 1.762005  43.84785 1.949984  -3.973225      2.628136 
1 1 1 27 17 4  o 47.17226 1.160088  21.53266       0.9637500 20.66861       1.112626  24.12886       1.928627  45.39949 1.225373  48.94503 1.970197  -3.545547      2.320176 
1 1 1 27 17 5  o 25.21214 1.748037  6.303963       0.8558940 5.928298       1.074281  6.956815       1.416204  24.23314 2.216555  26.19113 2.703594  -1.957998      3.496074 
1 1 1 27 17 6  o 33.33536 1.915257  11.35135       1.269405  10.07727       1.810747  12.58262       1.780066  31.45180 2.878606  35.21892 2.527145  -3.767122      3.830514 
1 1 1 27 17 7  o 19.70356 2.761094  3.797905       1.005171  2.995065       1.218816  5.505106       1.777322  16.70885 3.741047  22.69828 4.061911  -5.989437      5.522188 
1 1 1 27 17 8  o 20.65470 2.874422  5.034775       1.134559  6.839703       1.499167  2.615331       1.735714  25.77993 2.907625  15.52946 4.959326  10.25047       5.748843 
1 1 1 27 17 9  f 16.32117 3.361060  3.078582       1.229031  3.983283       1.580668  1.695409       1.954459  18.94679 4.273067  13.69554 5.189200  5.251252       6.722120 
1 1 1 27 17 10 o 19.05260 3.413180  3.943396       1.295667  3.016218       1.664889  5.367327       2.063231  16.36500 4.786273  21.74019 4.867318  -5.375195      6.826361 
1 1 1 27 17 11 o 28.02144 2.428707  8.460075       1.306154  8.684772       1.650058  8.083014       2.137506  28.79591 2.865090  27.24698 3.922466  1.548931       4.857415 
1 1 1 27 17 12 o 20.10625 3.223764  4.880148       1.265631  5.159296       1.729509  4.558318       1.857035  20.95090 4.275531  19.26161 4.826018  1.689287       6.447528 
1 1 1 27 17 13 o 16.97394 6.188237  0.000000       0.000000  ?              ?         4.051074       2.730860  ?        ?         16.97394 6.188237  ?              ?        
1 1 1 27 18 0  o 8.414766 4.265966  -0.5530674     1.273920  -0.4024935     1.312734  -2.986932      5.277767  5.974379 4.014740  10.85515 7.528329  0.000000       0.000000 
1 1 1 27 18 1  o 25.92440 1.553960  6.553706       0.7269619 6.273204       0.8513783 7.308592       1.396674  24.98004 1.704117  26.86876 2.599067  -1.888714      3.107919 
1 1 1 27 18 2  o 26.33071 1.466033  6.834122       0.6631500 6.693367       0.7592624 7.286896       1.361762  25.82156 1.470210  26.83986 2.536828  -1.018305      2.932066 
1 1 1 27 18 3  o 52.42690 1.171756  27.23963       1.137645  26.62308       1.363714  28.65076       2.063108  51.51335 1.323651  53.34044 1.933906  -1.827091      2.343511 
1 1 1 27 18 4  o 35.39021 1.610282  12.67842       1.136197  11.56442       1.610100  13.78340       1.603572  33.82198 2.380256  36.95843 2.169426  -3.136448      3.220563 
1 1 1 27 18 5  o 10.76729 2.930779  0.8044142      0.9104532 1.210223       1.200439  0.2548819      1.396935  11.55115 4.113472  9.983440 4.175789  1.567708       5.861559 
1 1 1 27 18 6  o 25.46325 2.054064  7.054299       0.9469845 7.880019       1.164160  5.439237       1.628137  27.93258 2.083875  22.99391 3.540365  4.938663       4.108129 
1 1 1 27 18 7  o 9.846293 3.807078  0.6960022      1.067763  0.6960022      1.067763  ?              ?         9.846293 3.807078  ?        ?         ?              ?        
1 1 1 27 18 8  o 10.75109 2.977394  0.8492011      0.9054985 1.103939       1.079260  0.2435699      1.664114  10.90296 3.898558  10.59922 4.501194  0.3037405      5.954788 
1 1 1 27 18 9  o 37.71922 1.838645  14.60824       1.381261  14.35466       1.863466  14.91746       2.057747  37.39962 2.491291  38.03883 2.704798  -0.6392097     3.677290 
1 1 1 27 18 10 o 14.55724 3.572354  2.262335       1.295056  2.765300       1.689195  1.545151       2.017094  15.69206 4.874354  13.42241 5.223746  2.269650       7.144708 
1 1 1 27 18 11 o 15.89252 3.178181  3.037937       1.227553  4.631706       1.589532  0.6827622      1.932272  20.21500 4.074521  11.57003 4.878691  8.644972       6.356363 
1 1 1 27 18 12 o 11.23496 3.539317  0.1969392      1.584995  -1.249468      2.883966  0.8228897      1.897208  11.04972 5.178706  11.42020 4.825771  -0.3704834     7.078635 
1 1 1 27 18 13 o 13.31248 6.255335  0.4318842E-01  4.299803  0.4318842E-01  4.299803  ?              ?         13.31248 6.255335  ?        ?         ?              ?        
1 1 1 27 19 0  o 21.63593 5.278597  5.991729       1.291722  5.984081       1.334702  6.104763       5.131426  23.87505 2.863999  19.39680 10.16129  0.000000       0.000000 
1 1 1 27 19 1  o 49.02905 1.107880  24.22029       1.016051  24.35342       1.236956  23.94414       1.781496  49.27682 1.255110  48.78126 1.826005  0.4955635      2.215760 
1 1 1 27 19 2  o 40.47023 1.173974  16.41737       0.8961713 16.32228       1.096685  16.60847       1.554758  40.32942 1.359659  40.61104 1.914206  -0.2816238     2.347948 
1 1 1 27 19 3  o 23.58300 1.632193  5.571296       0.5700562 5.548122       0.6231605 5.690144       1.411216  23.51458 1.325051  23.65142 2.983363  -0.1368408     3.264386 
1 1 1 27 19 4  o 58.09342 1.263713  33.58403       1.415247  32.55685       1.766525  35.42476       2.364789  56.91502 1.551897  59.27182 1.994868  -2.356796      2.527426 
1 1 1 27 19 5  o 17.14848 2.676158  3.356853       0.8884886 4.056373       1.113982  2.133918       1.472923  19.96360 2.790033  14.33336 4.567604  5.630241       5.352316 
1 1 1 27 19 6  o 18.53637 4.149577  3.567351       1.027566  3.671775       1.048254  0.9998813      5.197777  18.97581 2.762080  18.09692 7.826038  0.8788929      8.299153 
1 1 1 27 19 7  o 12.46013 2.985639  1.606791       0.8709498 1.875134       1.031343  0.9396535      1.626167  13.18819 3.738497  11.73207 4.656158  1.456122       5.971278 
1 1 1 27 19 8  o 16.47588 3.032669  2.704171       0.9651974 2.060220       1.163193  4.127738       1.729476  13.75474 3.993534  19.19703 4.565085  -5.442291      6.065338 
1 1 1 27 19 9  o 38.22879 1.873858  15.13363       1.424042  16.24584       1.962751  13.89742       2.069266  39.79444 2.466112  36.66315 2.821997  3.131294       3.747716 
1 1 1 27 19 10 o 8.448802 2.831222  -1.789053      1.279172  -1.521001      1.712223  -2.127636      1.924346  8.396317 3.945898  8.501287 4.061178  -0.1049709     5.662444 
1 1 1 27 19 11 o 10.19194 3.160815  -0.1752588E-01 1.244719  0.6236777      1.829335  -0.5703110     1.698531  11.15621 4.727645  9.227665 4.196711  1.928542       6.321630 
1 1 1 27 19 12 o 13.83520 3.533289  2.344550       1.579877  -2.306354      3.084436  3.998745       1.839503  10.31123 4.977327  17.35917 5.016248  -7.047938      7.066579 
1 1 1 27 19 13 o 12.87715 6.194567  -1.121406      4.677517  -1.121406      4.677517  ?              ?         12.87715 6.194567  ?        ?         ?              ?        
1 1 1 27 20 0  o 21.07239 6.385784  5.523694       2.319242  4.622984       2.596766  9.074791       5.156106  17.81274 7.371939  24.33204 10.42916  0.000000       0.000000 
1 1 1 27 20 1  o 43.53072 2.061444  20.36466       1.046389  20.64253       1.103899  17.90426       3.284774  45.36916 1.216574  41.69228 3.939308  3.676876       4.122887 
1 1 1 27 20 2  o 28.48446 2.832818  6.419002       1.133147  5.764248       1.203691  11.51891       3.359362  23.85956 2.522450  33.10935 5.073132  -9.249792      5.665635 
1 1 1 27 20 3  o 11.03624 3.558569  -0.4163613     1.252781  -0.2740637     1.352618  -1.274944      3.322519  8.948591 3.930833  13.12389 5.933145  -4.175302      7.117138 
1 1 1 27 20 4  o 16.87765 4.325664  2.671362       1.443817  2.808871       1.531442  1.571859       4.330463  16.14187 4.549134  17.61343 7.358727  -1.471560      8.651328 
1 1 1 27 20 5  o 28.85920 1.697533  7.686424       0.9176100 6.441673       1.089388  10.72649       1.702485  25.23767 2.158258  32.48073 2.620761  -7.243061      3.395065 
1 1 1 27 20 6  o 41.21191 1.384571  17.19651       1.085408  17.19295       1.342535  17.20323       1.844273  41.28538 1.625921  41.13844 2.241545  0.1469421      2.769141 
1 1 1 27 20 7  o 23.48684 2.172687  5.389082       0.9502045 4.891660       1.130370  6.587211       1.754324  21.85492 2.586078  25.11876 3.492060  -3.263847      4.345375 
1 1 1 27 20 8  o 11.10206 3.081612  0.9385617      0.9662866 1.179787       1.148206  0.3530310      1.788888  11.18505 4.018987  11.01906 4.672588  0.1659889      6.163225 
1 1 1 27 20 9  o 29.56237 2.304337  9.186063       1.348676  9.513140       1.806720  8.774436       2.026833  30.26441 2.984892  28.86033 3.511451  1.404081       4.608674 
1 1 1 27 20 10 o 14.25671 3.534408  2.186656       1.258614  1.608488       1.719251  2.854347       1.847566  12.86505 4.869173  15.64836 5.124386  -2.783306      7.068817 
1 1 1 27 20 11 o 21.38223 4.409288  0.000000       0.000000  ?              ?         5.416858       1.821195  ?        ?         21.38223 4.409288  ?              ?        
1 1 1 27 20 12 o 16.64626 4.134014  3.848344       1.977491  0.5816228      3.346257  5.601394       2.451322  13.04256 5.920704  20.24996 5.771097  -7.207400      8.268028 
1 1 1 27 21 0  o 32.74229 5.188213  17.69821       1.507959  18.70144       1.583866  7.977791       4.930143  43.04892 1.846946  22.43568 10.21073  0.000000       0.000000 
1 1 1 27 21 1  o 44.84766 1.143521  20.03867       0.9071351 19.82536       1.056895  20.63544       1.767795  44.45717 1.188666  45.23814 1.953877  -0.7809677     2.287042 
1 1 1 27 21 2  o 20.57372 1.783765  4.492521       0.5694892 4.620336       0.6360468 3.975899       1.278750  21.44156 1.483210  19.70589 3.244590  1.735676       3.567530 
1 1 1 27 21 3  f 10.65158 3.018882  0.5386470      0.9950243 1.100708       1.449088  0.3721412E-01  1.368703  11.80585 4.469680  9.497313 4.059132  2.308533       6.037764 
1 1 1 27 21 4  o 19.61089 2.320446  4.014319       0.8516847 4.035987       1.068672  3.976600       1.409988  19.91666 2.682859  19.30512 3.786837  0.6115379      4.640891 
1 1 1 27 21 5  o 38.10685 1.455841  14.54830       1.048115  14.22121       1.280124  15.21351       1.825554  37.54207 1.704919  38.67163 2.360327  -1.129562      2.911681 
1 1 1 27 21 6  o 31.64399 1.578751  9.752160       0.9337274 9.033446       1.117295  11.41646       1.700220  29.87431 1.869993  33.41367 2.544198  -3.539364      3.157501 
1 1 1 27 21 7  o 12.03413 2.835389  1.458352       0.9350131 2.372659       1.107277  -0.8136947     1.745495  14.71630 3.750360  9.351960 4.253531  5.364344       5.670778 
1 1 1 27 21 8  o 28.65443 2.204277  8.533354       1.261914  8.173779       1.736873  8.935375       1.836527  28.02302 3.099011  29.28585 3.135518  -1.262838      4.408553 
1 1 1 27 21 9  o 9.121481 2.910185  -0.8106039     1.106387  -1.460987      1.405177  0.2502942      1.794665  7.458144 3.527061  10.78482 4.629961  -3.326674      5.820370 
1 1 1 27 21 10 f 17.04010 4.526499  3.547037       2.026564  3.104050       3.727658  3.732901       2.414565  16.76977 6.902079  17.31044 5.858164  -0.5406742     9.052999 
1 1 1 27 21 11 o 15.89676 3.295573  3.318356       1.504654  -1.543461      2.717387  5.468086       1.806942  10.43742 4.924263  21.35609 4.381193  -10.91867      6.591147 
1 1 1 27 21 12 o 14.39633 4.346113  1.149173       2.073861  5.813344       3.862571  -0.7399855     2.458236  18.37688 7.212882  10.41578 4.850683  7.961099       8.692225 
1 1 1 27 22 0  f 12.97064 5.346872  1.644500       1.256140  1.496017       1.298759  3.796211       4.944045  9.928117 5.135082  16.01316 9.380144  0.000000       0.000000 
1 1 1 27 22 1  o 29.71192 1.271353  8.751146       0.6736957 8.583776       0.7872181 9.209181       1.302284  29.23751 1.346247  30.18633 2.157075  -0.9488239     2.542706 
1 1 1 27 22 2  o 37.48502 1.158354  13.68396       0.7414549 13.28465       0.8448135 15.02288       1.546977  36.39101 1.160745  38.57903 2.004945  -2.188019      2.316708 
1 1 1 27 22 3  o 37.61346 1.521535  14.30157       1.142054  14.13306       1.559831  14.49627       1.676713  37.38800 2.086005  37.83891 2.215593  -0.4509048     3.043069 
1 1 1 27 22 4  o 10.86950 2.864334  1.006492       0.8292065 1.230787       1.029996  0.5933705      1.397862  11.20816 3.826131  10.53085 4.263609  0.6773052      5.728668 
1 1 1 27 22 5  o 26.60456 1.746458  6.882083       0.8772991 6.248447       1.057182  8.283545       1.572244  24.80246 2.131205  28.40666 2.767387  -3.604202      3.492916 
1 1 1 27 22 6  o 26.37287 1.906647  7.240617       0.9258474 7.395897       1.118687  6.903017       1.649500  26.97374 2.073660  25.77201 3.200178  1.201733       3.813294 
1 1 1 27 22 7  o 10.63509 2.972139  0.8163155      0.9118304 1.057996       1.096677  0.2750804      1.641159  10.75883 3.921621  10.51135 4.467139  0.2474842      5.944278 
1 1 1 27 22 8  o 31.07603 2.077002  9.762215       1.258636  7.144468       1.653948  13.36393       1.940048  26.16314 3.160836  35.98893 2.695341  -9.825788      4.154004 
1 1 1 27 22 9  o 25.24018 4.641063  8.274173       1.831590  7.784876       5.389756  8.338055       1.947490  22.59128 8.600428  27.88908 3.491491  -5.297800      9.282126 
1 1 1 27 22 10 o 12.99359 3.992702  0.9917215      1.936061  0.1950289      3.076653  1.514028       2.491127  12.65371 5.715585  13.33347 5.576627  -0.6797609     7.985404 
1 1 1 27 22 11 o 18.44980 4.376927  5.275610       2.158737  2.381433       3.421121  7.190352       2.782665  14.50937 6.312867  22.39024 6.064459  -7.880878      8.753854 
1 1 1 27 22 12 o 14.24691 4.375870  1.936101       2.103265  4.304255       3.953838  1.001498       2.483861  16.37119 6.944623  12.12263 5.325897  4.248569       8.751740 
1 1 1 27 23 0  o 22.54546 5.203953  6.602250       1.147996  6.602542       1.179161  6.596940       5.026500  25.27940 2.371083  19.81152 10.13422  0.000000       0.000000 
1 1 1 27 23 1  f 12.88157 2.696866  1.763135       0.7447106 1.914100       0.9971967 1.572768       1.119791  13.37769 3.633511  12.38546 3.986220  0.9922352      5.393733 
1 1 1 27 23 2  o 20.31842 2.246125  4.234210       0.9101160 4.440453       1.350035  4.062396       1.232216  20.75644 3.252087  19.88039 3.099072  0.8760452      4.492251 
1 1 1 27 23 3  o 15.30834 2.590336  2.550591       0.7713916 2.614144       0.9924076 2.453583       1.226108  15.61569 3.281639  15.00098 4.008768  0.6147060      5.180673 
1 1 1 27 23 4  f 18.82069 2.468361  4.100108       0.8468458 4.952609       1.071060  2.678392       1.383161  22.02976 2.430940  15.61162 4.296715  6.418143       4.936723 
1 1 1 27 23 5  o 36.14968 1.492080  12.93397       1.025340  12.20420       1.251818  14.42162       1.787308  34.72233 1.802612  37.57702 2.378193  -2.854691      2.984160 
1 1 1 27 23 6  o 28.18476 1.824595  8.456657       0.9594503 9.098806       1.191634  7.273092       1.617786  29.91580 1.991646  26.45373 3.057765  3.462074       3.649189 
1 1 1 27 23 7  o 14.64413 3.323675  2.328809       1.115980  1.877750       1.581577  2.776074       1.574912  13.53073 4.731088  15.75753 4.669482  -2.226795      6.647349 
1 1 1 27 23 8  o 16.30878 4.549510  2.654487       1.638917  0.6282757      5.619773  2.842836       1.713399  16.86134 7.659177  15.75622 4.912144  1.105120       9.099019 
1 1 1 27 23 9  o 21.76463 4.200629  6.316288       1.774227  5.170114       3.689622  6.661045       2.023544  19.44008 7.181189  24.08918 4.360236  -4.649099      8.401258 
1 1 1 27 23 10 o 13.36207 5.657334  1.487574       2.615709  1.487574       2.615709  ?              ?         13.36207 5.657334  ?        ?         ?              ?        
1 1 1 27 23 11 o 18.36908 4.740657  5.208847       2.261567  4.955764       3.648694  5.366738       2.881944  17.74005 6.995315  18.99811 6.400069  -1.258057      9.481314 
1 1 1 27 24 0  o 11.73439 4.751113  1.693744       1.053941  1.727460       1.080782  1.040129       4.758632  10.78705 4.782212  12.68174 8.211136  0.000000       0.000000 
1 1 1 27 24 1  o 31.27493 1.469651  9.854239       0.9155468 10.73792       1.372231  9.145273       1.229116  32.52263 2.109655  30.02723 2.046669  2.495401       2.939303 
1 1 1 27 24 2  o 38.05201 1.396964  14.56506       1.058810  15.94530       1.587004  13.45784       1.421410  39.65796 2.000865  36.44607 1.950018  3.211891       2.793927 
1 1 1 27 24 3  o 21.80884 1.906482  4.840307       0.7864515 4.762267       0.9637321 4.995873       1.360679  21.63426 2.227328  21.98342 3.094786  -0.3491516     3.812963 
1 1 1 27 24 4  o 18.31658 2.349831  3.658893       0.8047460 3.973626       1.024190  3.151041       1.301003  19.68092 2.601987  16.95224 3.913629  2.728682       4.699663 
1 1 1 27 24 5  o 35.14242 1.461953  12.43216       0.9836829 12.10188       1.218608  13.04987       1.666546  34.56408 1.762824  35.72077 2.332741  -1.156693      2.923907 
1 1 1 27 24 6  o 32.71967 4.432693  11.72745       1.742893  13.85119       5.476090  11.48807       1.838496  32.07890 8.426284  33.36045 2.755503  -1.281548      8.865385 
1 1 1 27 24 7  o 19.11800 4.914690  2.309877       1.583616  8.991163       5.164516  1.616477       1.663763  25.23870 8.567557  12.99730 4.818056  12.24141       9.829379 
1 1 1 27 24 8  o 30.10142 4.351050  11.60022       1.804736  10.68868       4.803590  11.75004       1.947405  26.77815 8.200016  33.42469 2.913123  -6.646544      8.702101 
1 1 1 27 24 9  o 15.43413 4.392548  2.205825       2.173672  0.1475829      2.877670  4.940500       3.317002  12.30192 5.543720  18.56634 6.815062  -6.264418      8.785095 
1 1 1 27 24 10 o 12.25961 3.979424  0.2517997      2.223264  0.9678715      3.184236  -0.4293323     3.105579  12.88573 5.817826  11.63349 5.431037  1.252243       7.958848 
1 1 1 27 24 11 o 18.13759 4.485876  5.447416       2.262612  2.421626       4.109005  6.764111       2.710564  14.72072 6.629584  21.55446 6.044910  -6.833742      8.971751 
1 1 1 27 25 0  o 6.783231 3.592997  -1.459926      1.023670  -1.420636      1.059293  -2.014797      3.980801  4.127578 2.970099  9.438885 6.543472  0.000000       0.000000 
1 1 1 27 25 1  o 31.74647 1.511252  10.33657       0.9470562 9.569922       1.426882  10.94023       1.266156  30.63657 2.328724  32.85636 1.926805  -2.219788      3.022504 
1 1 1 27 25 2  o 16.20149 2.770529  2.872819       0.8859643 2.950511       1.318682  2.808895       1.196147  16.37035 4.045686  16.03264 3.786256  0.3377037      5.541057 
1 1 1 27 25 3  o 22.97351 1.847121  5.415539       0.8163377 5.400985       1.023694  5.440960       1.352910  23.01469 2.224001  22.93232 2.949788  0.8236313E-01  3.694243 
1 1 1 27 25 4  o 10.29987 2.875605  0.3870842      0.9572812 1.547040       1.371262  -0.7156139     1.336989  12.47606 4.401072  8.123688 3.702295  4.352370       5.751210 
1 1 1 27 25 5  o 17.98356 4.036334  4.092815       1.433631  -1.051812      5.038961  4.545927       1.495433  15.54164 7.120974  20.42547 3.802592  -4.883836      8.072668 
1 1 1 27 25 6  o 19.51271 4.113725  4.924692       1.579604  0.4356507      5.001603  5.422045       1.664811  16.41937 7.357456  22.60604 3.682225  -6.186674      8.227450 
1 1 1 27 25 7  o 22.54875 4.934169  4.635722       1.636298  10.85465       5.332979  3.989412       1.719223  26.58195 8.706163  18.51555 4.646163  8.066399       9.868339 
1 1 1 27 25 8  o 14.62691 4.359076  1.454539       2.271823  -0.4452049     3.174371  3.449251       3.252748  12.45158 5.682924  16.80223 6.611396  -4.350654      8.718153 
1 1 1 27 25 9  o 17.04377 4.507066  3.912178       2.020304  3.375804       2.564966  4.788792       3.279081  16.02838 5.974175  18.05915 6.750097  -2.030777      9.014132 
1 1 1 27 25 10 o 11.10468 3.705545  -1.212272      2.122123  -1.550568      3.309756  -0.9761121     2.765353  11.33922 5.386347  10.87014 5.090335  0.4690762      7.411089 
1 1 1 27 26 0  o 13.16628 4.746631  2.644621       1.352812  2.771434       1.441219  1.705076       3.922898  13.94345 5.438365  12.38910 7.781146  0.000000       0.000000 
1 1 1 27 26 1  o 21.64912 2.132507  4.934692       0.9055974 4.368097       1.368634  5.375950       1.207807  20.43631 3.348536  22.86193 2.641524  -2.425623      4.265014 
1 1 1 27 26 2  o 25.39887 1.864673  6.652636       0.9424465 5.867082       1.325509  7.455764       1.340254  23.83919 2.780105  26.95855 2.485768  -3.119364      3.729347 
1 1 1 27 26 3  o 25.55751 1.889314  6.731810       0.9655450 6.580254       1.364395  6.883850       1.366582  25.26116 2.700578  25.85386 2.642897  -0.5926991     3.778628 
1 1 1 27 26 4  o 25.23169 4.324090  7.544044       1.481164  7.183707       4.693791  7.583893       1.560917  23.39725 8.153298  27.06612 2.883525  -3.668877      8.648179 
1 1 1 27 26 5  o 19.25738 4.727373  3.376775       1.500313  6.258272       4.918951  3.081216       1.575379  22.00909 8.259299  16.50566 4.601761  5.503428       9.454746 
1 1 1 27 26 6  o 27.25654 5.256004  10.92932       3.052625  7.522417       5.516934  12.43265       3.664751  22.52694 8.665390  31.98614 5.950910  -9.459202      10.51201 
1 1 1 27 26 7  o 15.07135 4.440022  0.5366769      2.577413  4.882781       3.591889  -4.076393      3.700564  19.07402 7.077545  11.06868 5.363163  8.005342       8.880043 
1 1 1 27 26 8  o 14.82880 4.274868  2.335384       2.073199  3.318994       2.645047  0.7684734      3.338442  16.14425 6.056900  13.51335 6.034231  2.630901       8.549736 
1 1 1 27 26 9  o 13.01304 3.937402  -0.3258484     2.081076  4.432833       3.124008  -4.122309      2.790347  17.11451 6.538311  8.911576 4.388968  8.202937       7.874805 
1 1 1 27 26 10 o 13.54487 4.167055  1.834292       2.101703  0.9922844      3.608297  2.266633       2.585576  13.26768 6.056850  13.82206 5.724678  -0.5543776     8.334109 
1 1 1 27 27 0  o 31.61415 2.567638  10.32833       1.602623  10.32833       1.602623  10.32833       1.602623  31.61415 2.567638  31.61415 2.567638  0.000000       0.000000 
1 1 1 27 27 1  f 26.87077 1.967423  7.473994       1.032901  7.533689       1.330610  7.383482       1.638457  27.10125 2.454887  26.64029 3.075149  0.4609661      3.934846 
1 1 1 27 27 2  o 42.29950 2.868770  21.18971       1.525188  16.31319       4.155966  21.94869       1.639589  38.05479 5.460504  46.54421 1.761324  -8.489418      5.737540 
1 1 1 27 27 3  o 33.53725 3.628098  12.82859       1.418175  12.25403       4.254863  12.90040       1.504187  31.49600 6.941455  35.57849 2.113899  -4.082483      7.256196 
1 1 1 27 27 4  o 15.96329 4.607682  1.441493       2.218300  4.372098       3.963808  0.1050832      2.676725  19.33115 7.370775  12.59544 5.531240  6.735707       9.215364 
1 1 1 27 27 5  o 27.86165 4.830888  10.66396       2.586208  8.399636       5.039648  11.47343       3.013226  23.78046 8.432301  31.94284 4.716590  -8.162384      9.661777 
1 1 1 27 27 6  o 15.62335 4.614899  2.256887       2.400645  2.045176       3.664918  2.415993       3.177139  15.62592 6.659169  15.62078 6.390980  0.5140305E-02  9.229797 
1 1 1 27 27 7  f 22.09953 4.646648  6.265820       2.073940  5.000411       2.481312  9.198871       3.777685  19.34163 5.887623  24.85742 7.190357  -5.515787      9.293296 
1 1 1 27 27 8  o 14.41309 4.170331  2.568534       2.045351  3.788167       2.552253  0.3792118      3.419509  16.19580 5.974670  12.63038 5.819788  3.565414       8.340661 
1 1 1 27 27 9  o 10.16433 3.461509  -2.816859      1.929942  0.2002398      3.241698  -4.473380      2.402018  12.41209 5.697308  7.916569 3.933049  4.495522       6.923019 
1 1 1 27 28 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 27 28 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 27 28 2  o 13.71412 6.085770  0.1810045E-01  3.342861  0.1810045E-01  3.342861  ?              ?         13.71412 6.085770  ?        ?         ?              ?        
1 1 1 27 28 3  o 19.51682 4.666851  4.319159       1.965135  5.915566       3.869083  3.764161       2.281296  21.23251 7.402114  17.80113 5.685656  3.431377       9.333701 
1 1 1 27 28 4  o 12.35166 4.096877  -1.536653      2.218261  -0.5757724     4.366398  -1.870924      2.575363  14.38915 6.607897  10.31417 4.844923  4.074975       8.193753 
1 1 1 27 28 5  o 13.00444 4.065356  0.2411139      2.153376  -2.140475      3.641605  1.521629       2.670249  12.09571 5.704817  13.91317 5.793406  -1.817463      8.130713 
1 1 1 27 28 6  o 13.42685 4.040004  1.418729       1.885889  1.651905       2.437160  1.070743       2.977300  13.46302 5.565855  13.39069 5.857286  0.7232285E-01  8.080009 
1 1 1 27 28 7  o 15.08624 4.248633  2.891943       1.965577  3.566656       2.559971  1.922877       3.067977  16.14512 5.978148  14.02737 6.038649  2.117755       8.497266 
1 1 1 27 28 8  o 11.65753 3.841305  -0.6830553     2.177912  -0.7312762     3.221706  -0.6424729     2.955542  11.82032 5.523452  11.49474 5.339849  0.3255835      7.682611 
1 1 1 27 28 9  o 15.50940 4.407681  3.301472       2.000056  4.384001       3.453017  2.754923       2.453541  16.56957 6.704132  14.44923 5.724091  2.120345       8.815361 
1 1 1 27 29 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 27 29 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 27 29 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 27 29 3  o 12.87727 5.916636  -0.8108904     3.505600  -0.8108904     3.505600  ?              ?         12.87727 5.916636  ?        ?         ?              ?        
1 1 1 27 29 4  o 11.77695 3.495550  0.8313116      1.393236  -1.646076      2.906156  1.570611       1.587567  11.05054 5.182584  12.50337 4.692153  -1.452831      6.991100 
1 1 1 27 29 5  o 11.15036 3.619103  -0.6763149     1.827903  -1.353170      2.438329  0.1920946      2.761892  10.14278 4.755112  12.15794 5.457154  -2.015162      7.238205 
1 1 1 27 29 6  o 15.91967 4.220239  2.706597       1.942978  0.5071157      2.523870  5.906668       3.044295  11.91994 5.288985  19.91940 6.577866  -7.999466      8.440478 
1 1 1 27 29 7  o 17.02652 4.395211  4.023388       1.926809  4.746887       2.991452  3.510409       2.518913  17.94865 6.483306  16.10439 5.936183  1.844259       8.790422 
1 1 1 27 29 8  o 17.45389 4.679548  4.801668       2.211008  5.226625       3.582549  4.540228       2.809994  17.64991 6.940526  17.25787 6.278676  0.3920383      9.359096 
1 1 1 27 30 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 27 30 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 27 30 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 27 30 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 27 30 4  o 11.84298 5.141786  0.6353656      2.260500  0.6353656      2.260500  ?              ?         11.84298 5.141786  ?        ?         ?              ?        
1 1 1 27 30 5  o 11.68915 5.115788  0.7239708      2.273745  0.7239708      2.273745  ?              ?         11.68915 5.115788  ?        ?         ?              ?        
1 1 1 27 30 6  o 15.11849 4.126211  2.726457       1.909697  0.7706156      2.792746  4.444184       2.617229  12.53512 5.562557  17.70186 6.095935  -5.166741      8.252422 
1 1 1 27 30 7  o 9.539099 3.282906  -2.776785      1.963056  -5.156069      3.432030  -1.619876      2.393192  9.532031 4.730915  9.546167 4.552838  -0.1413631E-01 6.565812 
1 1 1 27 31 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 27 31 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 27 31 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 27 31 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 27 31 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 27 31 5  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 27 31 6  o 17.91041 6.934842  5.368075       3.545548  5.368075       3.545548  ?              ?         17.91041 6.934842  ?        ?         ?              ?        
1 1 1 27 32 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 27 32 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 27 32 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 27 32 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 27 32 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 27 32 5  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 27 33 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 27 33 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 27 33 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 27 33 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 27 33 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 27 34 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 27 34 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 28 0  0  o 47.42921 1.905023  22.62014       1.800753  22.62014       1.800753  22.62014       1.800753  47.42921 1.905023  47.42921 1.905023  0.000000       0.000000 
1 1 1 28 0  1  o 68.19904 2.383198  44.78050       2.375206  43.74985       2.581073  50.47913       6.069183  66.00664 1.958966  70.39144 4.345226  0.000000       0.000000 
1 1 1 28 0  2  o 28.69601 4.762761  8.767379       1.559457  8.530178       1.659845  10.55231       4.553225  28.71380 2.946099  28.67823 9.058481  0.000000       0.000000 
1 1 1 28 0  3  o 32.88585 4.349138  9.461449       1.276789  15.12349       5.238169  9.103803       1.316496  35.87912 8.408454  29.89257 2.226633  0.000000       0.000000 
1 1 1 28 0  4  o 27.16739 2.505210  7.594512       1.339528  7.594512       1.339528  7.594512       1.339528  27.16739 2.505210  27.16739 2.505210  0.000000       0.000000 
1 1 1 28 0  5  o 11.46032 4.573252  1.756422       1.177080  -1.611242      4.851626  1.967049       1.213331  11.26367 7.615203  11.65697 5.066282  0.000000       0.000000 
1 1 1 28 0  6  o 52.57788 3.074104  26.33043       1.792947  31.34418       6.253713  25.88141       1.871513  54.44323 5.863083  50.71253 1.850596  0.000000       0.000000 
1 1 1 28 0  7  o 9.359502 4.378836  0.6944773      0.9156930 -2.113307      5.180854  0.7850180      0.9303397 11.23677 7.689689  7.482230 4.191121  0.000000       0.000000 
1 1 1 28 0  8  o 13.49314 5.856747  1.592680       1.280236  1.531420       1.302509  3.338077       6.952498  10.06067 5.156012  16.92561 10.51767  0.000000       0.000000 
1 1 1 28 0  9  o 41.88569 1.573653  17.79096       1.293402  17.79530       1.699426  17.78498       1.993973  41.93907 2.036304  41.83231 2.399792  0.000000       0.000000 
1 1 1 28 0  10 o 16.93746 3.684805  3.264263       0.9964423 2.755720       1.160962  4.686858       1.941759  14.74475 4.515035  19.13017 5.824570  0.000000       0.000000 
1 1 1 28 0  11 o 5.482977 2.790088  -1.726546      1.059397  -1.861782      1.235962  -1.352045      2.056775  4.299602 3.109719  6.666352 4.633359  0.000000       0.000000 
1 1 1 28 0  12 o 31.85222 2.280711  10.63136       1.301993  10.57573       1.557161  10.76063       2.373614  32.04202 2.458472  31.66243 3.842198  0.000000       0.000000 
1 1 1 28 0  13 o 24.02386 4.019665  6.287192       1.276976  5.904008       1.393600  8.293427       3.188785  23.40696 3.059972  24.64077 7.434206  0.000000       0.000000 
1 1 1 28 0  14 o 10.39273 4.671044  -0.7083425     1.413058  -1.626876      1.521489  5.055631       3.811378  5.115777 3.653458  15.66969 8.598072  0.000000       0.000000 
1 1 1 28 0  15 o 7.663576 3.651856  -0.2639709     1.589815  0.6390165      2.021695  -1.727234      2.573571  8.334072 5.380720  6.993080 4.938833  0.000000       0.000000 
1 1 1 28 1  0  o 67.41795 1.370301  45.54199       1.845956  45.54199       1.845956  45.54199       1.845956  67.41795 1.370301  67.41795 1.370301  0.000000       0.000000 
1 1 1 28 1  1  o 44.23389 1.176600  19.78359       1.002546  18.94451       1.639068  20.28516       1.267244  43.46408 1.885543  45.00370 1.407933  -1.539619      2.353199 
1 1 1 28 1  2  o 13.12604 2.537380  1.801654       0.6906680 2.064913       0.9583589 1.517169       0.9962466 14.02545 3.438379  12.22663 3.732392  1.798820       5.074761 
1 1 1 28 1  3  o 34.28538 1.356834  11.84121       0.9248328 12.28120       1.255723  11.31964       1.367198  34.99154 1.794324  33.57922 2.035780  1.412319       2.713669 
1 1 1 28 1  4  o 38.18061 2.975448  14.96281       2.259902  13.52198       3.244650  16.32033       3.149444  36.33623 4.464760  40.02499 3.934346  -3.688766      5.950896 
1 1 1 28 1  5  o 43.76405 2.268910  19.96291       1.455252  20.24928       1.594634  18.53629       3.559215  44.91493 1.775172  42.61317 4.176191  2.301758       4.537820 
1 1 1 28 1  6  o 60.82335 1.835713  39.43797       1.880349  41.48083       2.175586  33.40606       3.738387  64.27608 1.692376  57.37062 3.258102  6.905453       3.671426 
1 1 1 28 1  7  o 42.04539 1.223591  18.00050       0.9740133 18.49853       1.207110  17.07117       1.648934  42.92962 1.405918  41.16116 2.003023  1.768467       2.447183 
1 1 1 28 1  8  o 17.65618 2.006447  3.217342       0.6916749 3.418542       0.9678797 3.007346       0.9888082 18.36680 2.634862  16.94556 3.026684  1.421240       4.012893 
1 1 1 28 1  9  o 43.84891 1.204046  19.40092       1.041850  19.06067       1.602228  19.65018       1.371361  43.49048 1.842045  44.20733 1.551056  -0.7168541     2.408091 
1 1 1 28 1  10 o 25.34460 1.541906  6.511799       0.7811011 6.840135       1.120185  6.201072       1.089732  25.96991 2.156697  24.71930 2.204214  1.250612       3.083813 
1 1 1 28 1  11 o 26.37054 1.516567  7.073860       0.7994459 6.977818       1.110094  7.177336       1.152259  26.19010 2.119301  26.55099 2.169899  -0.3608894     3.033133 
1 1 1 28 1  12 o 12.11926 2.762006  1.493725       0.7822685 0.9704333      1.080608  2.069909       1.133904  10.49429 3.884384  13.74424 3.927628  -3.249951      5.524011 
1 1 1 28 1  13 o 18.37752 3.540725  3.750158       1.159300  4.536648       2.536280  3.542439       1.303431  18.98222 5.988103  17.77282 3.780154  1.209402       7.081451 
1 1 1 28 1  14 o 17.17547 3.142987  3.568721       1.085718  3.836975       1.605788  3.342818       1.473591  17.73201 4.514862  16.61893 4.373728  1.113077       6.285974 
1 1 1 28 1  15 f 12.71706 3.242476  1.931124       1.053262  2.051980       1.575156  1.833386       1.416516  12.99548 4.703515  12.43864 4.464477  0.5568371      6.484952 
1 1 1 28 2  0  o 48.66697 1.770007  23.80788       1.717843  23.80788       1.717843  23.80788       1.717843  48.66697 1.770007  48.66697 1.770007  0.000000       0.000000 
1 1 1 28 2  1  o 64.38248 0.9702081 41.52351       1.248962  42.22562       1.756841  40.80606       1.775911  64.93421 1.352785  63.83074 1.391110  1.103470       1.940416 
1 1 1 28 2  2  o 41.57862 0.9986899 17.29379       0.8295608 16.18311       1.152793  18.48664       1.194679  40.19477 1.434009  42.96247 1.390376  -2.767704      1.997380 
1 1 1 28 2  3  o 22.46247 1.946462  5.061501       0.8707108 4.867503       1.169621  5.302659       1.304062  21.98713 2.659786  22.93781 2.842604  -0.9506817     3.892924 
1 1 1 28 2  4  o 33.31228 1.421995  11.09103       0.9444513 10.00584       1.286402  12.35993       1.391037  31.55203 2.038542  35.07254 1.983086  -3.520514      2.843991 
1 1 1 28 2  5  o 13.70718 2.765156  1.968697       0.8199221 2.517456       1.118952  1.332396       1.204903  15.43851 3.672370  11.97585 4.134979  3.462665       5.530312 
1 1 1 28 2  6  o 17.40621 2.526053  3.197545       0.8595957 3.620029       1.164382  2.691491       1.274351  18.89746 3.080790  15.91496 4.004060  2.982495       5.052105 
1 1 1 28 2  7  o 13.49087 2.619182  2.023727       0.7506989 2.517530       0.9392409 1.150342       1.249117  15.45406 3.148023  11.52768 4.186934  3.926376       5.238364 
1 1 1 28 2  8  o 14.33613 2.856468  2.181272       0.8255193 2.238971       1.009715  2.064953       1.433642  14.50675 3.512575  14.16550 4.505493  0.3412485      5.712937 
1 1 1 28 2  9  o 34.29656 1.238541  11.83150       0.8487381 11.12597       1.180520  12.58638       1.221102  33.23607 1.775963  35.35704 1.726816  -2.120972      2.477082 
1 1 1 28 2  10 o 41.29749 1.220085  17.39999       0.9840742 16.27410       1.540816  18.17563       1.278882  40.11159 1.920661  42.48339 1.505155  -2.371799      2.440171 
1 1 1 28 2  11 o 13.26782 2.629414  1.890414       0.7377661 2.387970       1.063840  1.429410       1.024017  14.79780 3.619532  11.73784 3.815005  3.059962       5.258828 
1 1 1 28 2  12 o 11.39306 3.332589  0.7058637      0.9906536 0.8158367      2.394895  0.6831619      1.088110  13.00100 5.454298  9.785129 3.830824  3.215872       6.665177 
1 1 1 28 2  13 f 8.767916 2.660712  -0.2115543     0.8931823 0.8144039      1.280730  -1.183055      1.246276  10.41341 4.132347  7.122416 3.352801  3.290998       5.321424 
1 1 1 28 2  14 o 10.50871 2.986468  0.8912376      0.9735615 0.4867761      1.456139  1.218189       1.309201  9.929381 4.213358  11.08803 4.233624  -1.158648      5.972936 
1 1 1 28 2  15 o 14.23345 3.312946  2.361914       1.529446  4.694133       1.829134  -3.058241      2.788475  19.08663 4.794135  9.380274 4.573698  9.706360       6.625892 
1 1 1 28 3  0  o 72.06386 1.416746  52.03338       2.040164  52.03338       2.040164  52.03338       2.040164  72.06386 1.416746  72.06386 1.416746  0.000000       0.000000 
1 1 1 28 3  1  o 57.24122 1.001780  32.60572       1.140127  30.99050       1.517773  34.69751       1.727222  55.62807 1.364215  58.85437 1.467369  -3.226292      2.003560 
1 1 1 28 3  2  o 39.86590 1.186197  15.91903       0.9281907 15.87282       1.201575  15.98742       1.461623  39.80305 1.509401  39.92874 1.830289  -0.1256828     2.372393 
1 1 1 28 3  3  o 9.374878 3.016968  -0.4061346E-01 0.8479089 0.3619452      0.8783637 -5.545665      3.248183  8.514784 3.407580  10.23497 4.979638  -1.720188      6.033937 
1 1 1 28 3  4  o 12.58552 2.747492  1.602238       0.7577083 1.478839       1.020710  1.753707       1.130858  12.09895 3.795228  13.07210 3.973801  -0.9731464     5.494984 
1 1 1 28 3  5  o 39.24108 1.278841  15.40977       0.9976127 15.03759       1.332331  15.88472       1.505087  38.71061 1.720886  39.77154 1.892166  -1.060928      2.557683 
1 1 1 28 3  6  o 18.02592 2.373615  3.401755       0.8223342 3.351395       1.117768  3.461171       1.214109  17.89800 3.241759  18.15384 3.468024  -0.2558403     4.747230 
1 1 1 28 3  7  o 37.93997 1.252899  14.34256       0.9017720 14.05851       1.106463  14.90448       1.556242  37.41905 1.478475  38.46089 2.023149  -1.041836      2.505797 
1 1 1 28 3  8  o 41.32426 1.346441  17.50441       1.046322  18.15542       1.291513  16.26106       1.784861  42.51461 1.518905  40.13392 2.223632  2.380692       2.692882 
1 1 1 28 3  9  o 12.30852 2.642343  1.578221       0.7067612 1.617548       0.9775180 1.535144       1.023059  12.42424 3.678168  12.19280 3.794599  0.2314453      5.284685 
1 1 1 28 3  10 o 55.26221 1.069925  30.77402       1.181414  30.49630       1.703822  31.03120       1.639573  55.01245 1.548579  55.51199 1.476774  -0.4995384     2.139850 
1 1 1 28 3  11 o 29.61375 1.529917  9.080302       0.8859673 8.071297       1.357098  9.829760       1.169600  28.08998 2.415626  31.13751 1.878121  -3.047533      3.059834 
1 1 1 28 3  12 o 14.00012 2.755587  2.159980       0.8006513 1.993162       1.178980  2.302763       1.090744  13.52223 4.046875  14.47800 3.741102  -0.9557648     5.511174 
1 1 1 28 3  13 f 8.471045 2.647017  -0.1808284     0.8827459 -0.9950960E-01 1.264918  -0.2580319     1.232496  8.652275 3.800964  8.289813 3.685034  0.3624620      5.294034 
1 1 1 28 3  14 o 12.78022 3.254973  1.656914       1.081569  2.918529       1.720126  0.8319898      1.390926  15.18152 4.944494  10.37892 4.234547  4.802600       6.509946 
1 1 1 28 3  15 o 10.46815 3.125473  -0.6716192E-01 1.028883  2.460406       2.059137  -0.9081890     1.187788  13.91096 5.310060  7.025327 3.298118  6.885638       6.250946 
1 1 1 28 4  0  o 4.580126 3.150244  -0.5247347     0.8935086 -0.5247347     0.8935086 -0.5247347     0.8935086 4.580126 3.150244  4.580126 3.150244  0.000000       0.000000 
1 1 1 28 4  1  o 28.11714 1.388118  7.975750       0.7664638 8.185018       1.001089  7.679308       1.191492  28.57424 1.751732  27.66003 2.153815  0.9142094      2.776236 
1 1 1 28 4  2  o 34.76329 1.245741  12.02307       0.8238995 11.81685       1.014569  12.42240       1.411845  34.34295 1.477114  35.18364 2.006394  -0.8406944     2.491482 
1 1 1 28 4  3  o 11.35116 2.659160  1.084924       0.6749933 0.7515525      0.8174288 1.799450       1.196725  9.413705 3.390184  13.28862 4.097703  -3.874920      5.318319 
1 1 1 28 4  4  o 28.45166 4.308864  9.219443       1.157096  9.309605       1.189683  7.640947       4.977862  30.43982 1.954155  26.46350 8.393243  3.976316       8.617728 
1 1 1 28 4  5  o 58.51636 1.237017  34.11324       1.427807  32.91562       1.856400  35.84778       2.234101  57.28318 1.620371  59.74953 1.869555  -2.466358      2.474033 
1 1 1 28 4  6  o 18.87389 2.272778  3.721078       0.8276442 4.134227       1.133245  3.248812       1.211613  20.20655 2.804151  17.54123 3.577542  2.665321       4.545555 
1 1 1 28 4  7  o 8.218822 2.522582  -0.9020732E-01 0.7277492 -0.6995473E-01 0.8866969 -0.1320063     1.273849  7.517715 3.241461  8.919929 3.866084  -1.402214      5.045164 
1 1 1 28 4  8  o 40.97903 1.314583  16.78478       1.027837  16.51041       1.270347  17.30487       1.748998  40.53695 1.566900  41.42112 2.111240  -0.8841667     2.629165 
1 1 1 28 4  9  o 24.77304 1.520766  6.199640       0.7527935 6.570963       1.075815  5.843391       1.053750  25.50457 2.109063  24.04151 2.191521  1.463057       3.041531 
1 1 1 28 4  10 o 22.07060 1.728976  5.027211       0.7522629 4.155760       1.080073  5.848233       1.048357  20.14715 2.680461  23.99405 2.184618  -3.846901      3.457952 
1 1 1 28 4  11 o 7.202542 2.343287  -0.7413164     0.7782803 -0.9286934     1.152179  -0.5840725     1.055477  7.160173 3.329242  7.244912 3.298503  -0.8473825E-01 4.686574 
1 1 1 28 4  12 f 23.86409 2.010723  5.805232       0.9504325 7.062714       1.437207  4.827885       1.267046  26.15331 2.747658  21.57487 2.936393  4.578438       4.021446 
1 1 1 28 4  13 o 12.59763 3.027170  1.719880       0.9108015 1.780459       1.324510  1.665537       1.254477  12.77801 4.338801  12.41725 4.222538  0.3607655      6.054340 
1 1 1 28 4  14 o 12.09608 3.134879  1.063474       1.081308  3.191743       1.741662  -0.2714039     1.379340  15.70288 4.963065  8.489282 3.831168  7.213593       6.269758 
1 1 1 28 4  15 o 15.49433 4.118168  3.003909       1.623595  2.203101       1.944429  4.847973       2.950638  13.39330 5.146192  17.59535 6.430704  -4.202054      8.236337 
1 1 1 28 5  0  o 50.38775 1.387023  25.46685       1.395438  25.46685       1.395438  25.46685       1.395438  50.38775 1.387023  50.38775 1.387023  0.000000       0.000000 
1 1 1 28 5  1  o 70.24797 1.001995  49.42278       1.406899  49.66372       2.027714  49.19911       1.953663  70.41111 1.439911  70.08483 1.393785  0.3262787      2.003991 
1 1 1 28 5  2  o 44.99732 1.126410  20.16192       0.9575369 19.89285       1.171318  20.70401       1.662543  44.56497 1.314169  45.42967 1.829798  -0.8647041     2.252820 
1 1 1 28 5  3  o 40.58280 1.221243  16.60266       0.9829662 17.18955       1.321888  15.87675       1.470150  41.39894 1.596524  39.76667 1.848471  1.632267       2.442485 
1 1 1 28 5  4  f 41.92153 1.216859  17.71954       1.008237  18.21249       1.338279  17.07249       1.533248  42.61162 1.570321  41.23143 1.859320  1.380188       2.433717 
1 1 1 28 5  5  o 52.23941 1.232389  27.30259       1.274038  26.80820       1.677131  27.97717       1.959068  51.69476 1.622148  52.78406 1.855738  -1.089298      2.464778 
1 1 1 28 5  6  o 36.06433 1.422601  13.19311       1.016281  13.96273       1.371994  12.25744       1.512774  37.25853 1.841181  34.87014 2.169153  2.388382       2.845202 
1 1 1 28 5  7  o 10.05603 2.602392  0.8122225      0.7183647 1.276501       0.9065670 0.2877762E-01  1.177646  11.25332 3.583156  8.858739 3.775020  2.394577       5.204784 
1 1 1 28 5  8  o 24.30487 1.871112  6.155140       0.8251171 6.411747       0.9910448 5.575412       1.489609  25.22697 1.964257  23.38277 3.185269  1.844194       3.742225 
1 1 1 28 5  9  o 13.90902 2.326293  1.939218       0.6886424 3.151201       1.028391  0.9539648      0.9272223 17.58018 2.924858  10.23785 3.618254  7.342332       4.652586 
1 1 1 28 5  10 f 45.51025 1.115040  20.80870       1.012597  19.00860       1.388470  22.85384       1.479961  43.41023 1.599243  47.61028 1.554245  -4.200043      2.230080 
1 1 1 28 5  11 o 11.94319 2.665505  1.352440       0.7495407 2.298203       1.142212  0.6371549      0.9933339 14.46696 3.870608  9.419413 3.665797  5.047545       5.331010 
1 1 1 28 5  12 o 27.19153 1.738140  7.429726       0.9349010 8.796947       1.457166  6.473182       1.218828  29.26355 2.489729  25.11950 2.426059  4.144049       3.476279 
1 1 1 28 5  13 o 16.07541 3.065625  2.970840       1.004765  3.349214       1.508337  2.668998       1.347183  16.94917 4.408577  15.20164 4.261066  1.747530       6.131251 
1 1 1 28 5  14 o 9.203987 2.884013  0.5062178E-01  1.057394  -0.3256458     1.610715  0.3355855      1.401732  8.995773 4.090055  9.412202 4.067134  -0.4164286     5.768027 
1 1 1 28 5  15 o 13.53918 3.885805  2.200899       1.636999  2.564756       1.991565  1.443029       2.874263  14.07783 5.260832  13.00053 5.720276  1.077298       7.771609 
1 1 1 28 6  0  o 26.48585 1.918530  7.136024       1.005597  7.136024       1.005597  7.136024       1.005597  26.48585 1.918530  26.48585 1.918530  0.000000       0.000000 
1 1 1 28 6  1  o 14.33388 2.209275  2.134473       0.6136606 1.927623       0.8261966 2.389015       0.9165069 13.55722 3.111295  15.11054 3.137424  -1.553315      4.418550 
1 1 1 28 6  2  o 10.90167 2.628227  1.126535       0.6887687 1.344948       0.8647502 0.7475334      1.139127  11.48188 3.471863  10.32146 3.946706  1.160417       5.256455 
1 1 1 28 6  3  o 30.28604 1.446335  9.248050       0.8701051 9.490812       1.173321  8.951421       1.296979  30.73898 1.908524  29.83311 2.173724  0.9058685      2.892670 
1 1 1 28 6  4  o 35.42848 1.237905  12.63912       0.8229609 12.71785       1.004960  12.47884       1.433885  35.61939 1.410693  35.23757 2.034597  0.3818169      2.475811 
1 1 1 28 6  5  o 22.36511 2.006332  5.142196       0.8606951 5.399746       1.090312  4.716304       1.402067  23.15648 2.354227  21.57373 3.249476  1.582745       4.012665 
1 1 1 28 6  6  o 9.813478 2.701285  0.6563161      0.7444803 0.8672184      0.8969834 0.1893582      1.334697  9.935941 3.553994  9.691015 4.069016  0.2449255      5.402571 
1 1 1 28 6  7  o 20.53550 2.088535  4.028493       0.8251972 3.407611       1.011826  5.261688       1.425991  18.33391 2.759439  22.73709 3.135827  -4.403175      4.177070 
1 1 1 28 6  8  o 29.28750 1.866063  8.677358       1.081237  8.567698       1.424246  8.826530       1.661144  29.09762 2.447358  29.47738 2.817658  -0.3797607     3.732125 
1 1 1 28 6  9  o 39.68636 1.483053  15.52226       1.065719  15.01889       1.253822  16.83257       2.022924  38.63614 1.622602  40.73659 2.482932  -2.100449      2.966107 
1 1 1 28 6  10 o 9.851357 2.644430  0.7507814      0.7229835 0.9564877      1.017799  0.5412692      1.027171  10.37656 3.778383  9.326151 3.700792  1.050410       5.288860 
1 1 1 28 6  11 o 23.26711 1.766317  5.531818       0.8149235 5.719772       1.244317  5.390656       1.078367  23.57777 2.638751  22.95646 2.348722  0.6213074      3.532634 
1 1 1 28 6  12 o 9.373243 2.679560  0.3896891      0.8204382 -0.4348811     1.265306  0.9878626      1.077694  8.235783 3.695254  10.51070 3.881401  -2.274921      5.359120 
1 1 1 28 6  13 o 15.58552 2.847506  2.776251       0.8984061 2.383916       1.239835  3.210007       1.303641  14.40617 4.103881  16.76487 3.948585  -2.358705      5.695013 
1 1 1 28 6  14 o 16.45528 4.114616  3.977535       1.714723  4.366253       2.056385  3.090467       3.106457  17.85673 5.344759  15.05383 6.257301  2.802897       8.229232 
1 1 1 28 7  0  o 32.75770 1.634384  10.82477       1.065105  10.82477       1.065105  10.82477       1.065105  32.75770 1.634384  32.75770 1.634384  0.000000       0.000000 
1 1 1 28 7  1  o 12.93775 2.304847  1.715590       0.6001213 1.308558       0.8016858 2.234393       0.9050905 11.28719 3.327740  14.58831 3.189894  -3.301128      4.609694 
1 1 1 28 7  2  o 32.63245 1.373561  10.67623       0.8808867 10.59190       1.142105  10.80006       1.383971  32.48664 1.757808  32.77826 2.111111  -0.2916260     2.747122 
1 1 1 28 7  3  o 13.42513 2.613606  1.954290       0.7089087 2.176508       0.8576262 1.474936       1.259613  14.39701 3.069353  12.45326 4.231173  1.943749       5.227212 
1 1 1 28 7  4  o 16.32377 2.383711  2.538908       0.7050183 2.114412       0.8369195 3.576342       1.308358  14.19389 3.036490  18.45365 3.675327  -4.259757      4.767421 
1 1 1 28 7  5  o 13.83614 2.852887  1.877432       0.8182083 1.496922       1.024091  2.549036       1.360544  12.14876 3.799648  15.52351 4.256587  -3.374756      5.705774 
1 1 1 28 7  6  o 21.28734 2.154256  4.831850       0.7574826 4.988013       0.8775862 4.375572       1.500087  22.25069 1.972042  20.32398 3.830709  1.926714       4.308513 
1 1 1 28 7  7  f 36.89933 1.542685  13.73283       1.135606  13.68827       1.550811  13.78437       1.667511  36.84607 2.104446  36.95260 2.256284  -0.1065331     3.085370 
1 1 1 28 7  8  o 31.07960 1.561556  9.707372       0.9060187 9.617725       1.097315  9.899394       1.605974  30.91084 1.774968  31.24837 2.569693  -0.3375320     3.123113 
1 1 1 28 7  9  f 56.39773 1.303375  32.80390       1.353335  34.06132       1.640734  30.12753       2.393703  58.22275 1.409015  54.57270 2.193132  3.650047       2.606751 
1 1 1 28 7  10 o 33.35966 1.280917  11.24452       0.8519842 12.49224       1.226755  10.08197       1.184149  35.15926 1.744570  31.56005 1.876026  3.599209       2.561835 
1 1 1 28 7  11 o 8.835656 2.627344  0.1228477      0.8116726 -0.4464697     1.184742  0.6264362      1.114255  7.942246 3.569270  9.729066 3.856431  -1.786819      5.254688 
1 1 1 28 7  12 o 28.15895 1.669042  8.050877       0.9341224 8.963640       1.421188  7.356603       1.239474  29.53454 2.405977  26.78336 2.313889  2.751183       3.338084 
1 1 1 28 7  13 o 40.03423 2.054250  0.000000       0.000000  ?              ?         16.50949       1.644806  ?        ?         40.03423 2.054250  ?              ?        
1 1 1 28 7  14 o 13.72942 5.948477  0.000000       0.000000  ?              ?         1.847607       3.013639  ?        ?         13.72942 5.948477  ?              ?        
1 1 1 28 8  0  o 8.400993 4.378841  1.046607       0.9491682 1.046607       0.9491682 1.046607       0.9491682 8.400993 4.378841  8.400993 4.378841  0.000000       0.000000 
1 1 1 28 8  1  o 19.54528 2.358381  3.643085       0.8713555 2.678774       1.082306  5.419641       1.469030  15.94688 3.489321  23.14368 3.173718  -7.196796      4.716763 
1 1 1 28 8  2  o 42.00531 1.166601  17.91717       0.9147347 18.31767       1.116429  17.09918       1.595538  42.75431 1.305633  41.25631 1.933690  1.497997       2.333202 
1 1 1 28 8  3  o 21.36304 1.814252  4.874774       0.7035168 5.359224       0.8602830 3.896716       1.222360  23.10136 1.861975  19.62472 3.114337  3.476641       3.628505 
1 1 1 28 8  4  o 38.02246 1.279810  14.33089       0.9017521 14.03727       1.081997  14.99864       1.631694  37.41965 1.445760  38.62526 2.112211  -1.205608      2.559620 
1 1 1 28 8  5  o 36.10978 2.206999  14.16879       1.333119  11.48849       2.637755  15.08827       1.544954  33.49504 3.937531  38.72452 1.994800  -5.229473      4.413998 
1 1 1 28 8  6  o 19.70027 2.705272  4.118928       1.025862  4.225316       1.425606  4.004678       1.477354  19.99963 3.703295  19.40091 3.944565  0.5987225      5.410544 
1 1 1 28 8  7  o 21.92071 2.323444  4.909164       1.016307  4.831791       1.481118  4.978009       1.397109  21.74073 3.406322  22.10069 3.160782  -0.3599644     4.646888 
1 1 1 28 8  8  o 35.51477 3.609595  11.50233       1.449446  11.06861       1.514288  16.24388       5.006845  33.07804 2.288963  37.95150 6.846704  -4.873455      7.219190 
1 1 1 28 8  9  o 9.725794 2.757491  0.4162960      0.8737642 1.101795       1.039105  -1.238441      1.614436  10.88773 3.832116  8.563856 3.966096  2.323875       5.514983 
1 1 1 28 8  10 o 12.43343 2.967026  1.613874       0.8929555 2.033138       1.066181  0.6287973      1.634265  13.69450 3.773837  11.17236 4.579425  2.522137       5.934053 
1 1 1 28 8  11 o 17.41417 2.479731  3.291372       0.8299958 3.288285       1.244093  3.293847       1.114202  17.33608 3.697401  17.49227 3.305374  -0.1561871     4.959463 
1 1 1 28 8  12 o 33.44302 1.606574  11.52673       1.040614  11.27540       1.685228  11.68161       1.322964  33.03555 2.550628  33.85050 1.954128  -0.8149452     3.213148 
1 1 1 28 8  13 o 16.89435 3.908043  3.231834       1.333188  2.849360       1.511377  4.573014       2.830187  15.43013 4.574706  18.35857 6.337450  -2.928441      7.816086 
1 1 1 28 8  14 o 11.00242 3.405410  0.4016640      1.463458  1.321986       1.697397  -2.263915      2.888747  11.79718 4.730394  10.20766 4.900066  1.589517       6.810821 
1 1 1 28 9  0  o 8.225581 4.754841  0.8832520      1.243580  0.8832520      1.243580  0.8832520      1.243580  8.225581 4.754841  8.225581 4.754841  0.000000       0.000000 
1 1 1 28 9  1  o 31.71292 1.383678  10.16807       0.8071094 10.26865       0.9699369 9.941652       1.455334  31.99936 1.515557  31.42649 2.315457  0.5728703      2.767355 
1 1 1 28 9  2  o 32.23395 1.408206  10.47162       0.8060508 10.50820       0.9445056 10.37357       1.546411  32.37408 1.458738  32.09382 2.409203  0.2802544      2.816412 
1 1 1 28 9  3  o 63.01688 1.230248  39.74186       1.540863  38.89378       2.057237  40.82562       2.325573  62.26430 1.652020  63.76946 1.823422  -1.505165      2.460495 
1 1 1 28 9  4  o 33.15619 1.399492  11.36756       0.8655632 12.01169       1.066409  10.12388       1.481804  34.60522 1.540821  31.70716 2.336703  2.898060       2.798984 
1 1 1 28 9  5  o 18.11835 2.307690  3.453062       0.7392514 3.520432       0.8804235 3.292044       1.361117  18.67093 2.357740  17.56579 3.967718  1.105139       4.615379 
1 1 1 28 9  6  o 19.52028 2.303290  3.909343       0.7812343 3.860960       0.9170606 4.037358       1.491698  19.55271 2.345099  19.48786 3.964983  0.6484795E-01  4.606580 
1 1 1 28 9  7  o 27.32857 5.140563  8.416928       0.9964785 8.451277       1.005006  6.418669       7.665497  28.98711 1.733540  25.67002 10.13392  3.317081       10.28113 
1 1 1 28 9  8  o 7.776483 2.504130  -0.6795229     0.7793828 -0.8614312     0.9331251 -0.2598333     1.417352  6.368742 2.974691  9.184222 4.029130  -2.815480      5.008261 
1 1 1 28 9  9  o 40.36802 1.467700  16.63504       1.081315  16.84199       1.293425  16.15465       1.970626  40.89214 1.581509  39.84389 2.472933  1.048244       2.935399 
1 1 1 28 9  10 o 25.03272 2.202012  6.605377       1.071058  7.092856       1.395343  5.906192       1.671086  26.29523 2.653224  23.77021 3.515085  2.525028       4.404024 
1 1 1 28 9  11 o 12.69425 2.910939  1.697563       0.8379837 1.792160       1.276618  1.625946       1.110787  13.00442 4.259635  12.38409 3.968598  0.6203327      5.821878 
1 1 1 28 9  12 o 15.34238 2.871773  2.758835       0.9075280 1.987793       1.464834  3.239146       1.156142  13.51606 4.562850  17.16869 3.488370  -3.652632      5.743546 
1 1 1 28 9  13 o 11.92229 3.822132  -0.1242326     1.981724  -0.5363844     2.907493  0.2333706      2.708263  11.72856 5.388624  12.11601 5.421947  -0.3874454     7.644264 
1 1 1 28 9  14 o 16.95521 4.915504  3.660735       1.763543  3.660735       1.763543  ?              ?         16.95521 4.915504  ?        ?         ?              ?        
1 1 1 28 10 0  o 33.33806 1.589025  11.20690       1.054357  11.20690       1.054357  11.20690       1.054357  33.33806 1.589025  33.33806 1.589025  0.000000       0.000000 
1 1 1 28 10 1  f 41.28593 1.100776  17.48188       0.8790844 18.89268       1.137191  15.38692       1.385764  43.42036 1.309514  39.15150 1.769746  4.268856       2.201551 
1 1 1 28 10 2  o 30.32975 4.789784  8.050940       0.8559303 7.981897       0.8634253 11.97607       6.510204  28.21296 1.530193  32.44655 9.456567  -4.233597      9.579569 
1 1 1 28 10 3  o 11.99115 3.776750  -0.6539834     0.7836802 -0.8020809     0.8023081 2.424672       3.658034  5.848065 2.739153  18.13424 7.039347  -12.28617      7.553500 
1 1 1 28 10 4  o 13.32939 3.845114  1.002540       0.8102481 1.008836       0.8292103 0.8695890      3.810550  10.25197 3.433001  16.40681 6.881432  -6.154840      7.690228 
1 1 1 28 10 5  o 27.69155 4.030724  7.756127       0.7888225 7.723466       0.8006040 8.841423       4.615052  27.73557 1.443280  27.64754 7.931196  0.8802986E-01  8.061447 
1 1 1 28 10 6  o 23.92647 1.829746  5.923327       0.8218341 6.198306       1.015843  5.402401       1.398187  24.80195 2.047910  23.05099 3.032813  1.750963       3.659493 
1 1 1 28 10 7  o 41.05875 1.338542  17.02014       0.9826716 17.07473       1.156307  16.87820       1.864485  41.24224 1.401848  40.87526 2.280701  0.3669777      2.677084 
1 1 1 28 10 8  o 10.93678 2.952526  0.3692956      0.8383165 -0.1846158     0.9695554 2.009984       1.668651  7.628641 3.339646  14.24492 4.869950  -6.616275      5.905053 
1 1 1 28 10 9  o 19.79167 2.951338  4.098453       1.159336  2.694716       1.535651  5.958807       1.767859  15.69713 4.598615  23.88621 3.700584  -8.189087      5.902676 
1 1 1 28 10 10 o 20.71381 2.697408  4.921854       1.002891  5.535655       1.234336  3.729577       1.720317  23.21362 2.658646  18.21401 4.694214  4.999607       5.394816 
1 1 1 28 10 11 o 22.91063 2.141199  5.491961       0.8914495 5.350951       1.631296  5.551999       1.064442  22.51464 3.622745  23.30663 2.283561  -0.7919922     4.282398 
1 1 1 28 10 12 o 25.64363 4.391404  10.06532       2.083258  4.281738       5.266094  11.13837       2.268297  19.06248 8.046794  32.22478 3.519492  -13.16231      8.782808 
1 1 1 28 10 13 o 11.42743 3.544133  -0.1645477     1.340011  -0.9110971     1.534172  2.237603       2.751977  8.293117 3.850494  14.56174 5.951236  -6.268626      7.088266 
1 1 1 28 10 14 o 13.74840 3.730722  2.282915       1.585270  3.290219       1.836486  -0.6619898     3.140095  15.86595 5.104739  11.63085 5.441947  4.235100       7.461443 
1 1 1 28 11 0  o 8.293151 4.318503  1.020457       0.9224981 1.020457       0.9224981 1.020457       0.9224981 8.293151 4.318503  8.293151 4.318503  0.000000       0.000000 
1 1 1 28 11 1  f 17.60993 2.236917  3.356833       0.6931091 3.592843       0.8311369 2.817928       1.255924  18.90084 2.198677  16.31902 3.896281  2.581829       4.473834 
1 1 1 28 11 2  o 53.90128 1.320795  29.15211       1.396628  29.05827       1.805949  29.29174       2.202947  53.81509 1.677921  53.98747 2.040239  -0.1723785     2.641589 
1 1 1 28 11 3  f 31.52038 1.332296  9.917774       0.7611320 9.830021       0.9007030 10.13696       1.423476  31.30934 1.438394  31.73142 2.243007  -0.4220867     2.664593 
1 1 1 28 11 4  o 8.786090 2.562679  0.2773697      0.6669831 0.2626707      0.7851066 0.3154927      1.264383  7.859908 3.189914  9.712272 4.011700  -1.852364      5.125357 
1 1 1 28 11 5  o 31.06911 1.398037  9.577258       0.7398327 9.447591       0.8450684 10.00279       1.530886  30.68308 1.377092  31.45513 2.433444  -0.7720413     2.796074 
1 1 1 28 11 6  o 23.28831 1.882852  5.355111       0.7753634 5.199592       0.8997383 5.803878       1.528391  22.71778 1.980251  23.85884 3.202987  -1.141064      3.765704 
1 1 1 28 11 7  o 11.34542 2.488360  1.341729       0.7534880 2.163336       0.8761477 -0.9918617     1.476582  14.28717 3.150856  8.403664 3.852252  5.883504       4.976720 
1 1 1 28 11 8  o 18.54178 2.552092  3.562714       0.8513523 3.494899       1.013211  3.725579       1.570190  18.53222 2.733648  18.55135 4.310436  -0.1912689E-01 5.104184 
1 1 1 28 11 9  o 7.934619 2.592111  -1.090899      0.8803943 -1.501076      1.060201  -0.1797577     1.580139  6.139093 2.952224  9.730145 4.261518  -3.591053      5.184223 
1 1 1 28 11 10 o 14.67184 3.241185  2.431248       1.044739  2.764009       1.238850  1.611876       1.943987  15.83706 3.925864  13.50662 5.158363  2.330436       6.482369 
1 1 1 28 11 11 o 15.35516 3.446589  2.352504       1.197075  1.463058       1.518443  3.813024       1.945773  12.49662 4.608676  18.21371 5.126013  -5.717090      6.893178 
1 1 1 28 11 12 o 16.44710 3.540619  3.207086       1.263528  3.225117       1.688017  3.184111       1.905477  16.53913 4.813695  16.35507 5.193482  0.1840687      7.081237 
1 1 1 28 11 13 o 11.83831 4.504749  1.424088       1.478110  1.424088       1.478110  ?              ?         11.83831 4.504749  ?        ?         ?              ?        
1 1 1 28 11 14 o 17.87662 3.835616  4.782286       1.649372  5.860232       1.991687  2.429517       2.942472  21.49587 4.759104  14.25737 6.016539  7.238504       7.671232 
1 1 1 28 12 0  o 57.77456 1.355456  33.47119       1.564302  33.47119       1.564302  33.47119       1.564302  57.77456 1.355456  57.77456 1.355456  0.000000       0.000000 
1 1 1 28 12 1  o 55.89597 1.109439  31.23327       1.165753  31.03166       1.421427  31.64747       2.037390  55.64999 1.277113  56.14195 1.814498  -0.4919586     2.218879 
1 1 1 28 12 2  o 32.49078 1.336672  10.15486       0.7611902 9.702295       0.8756683 11.55422       1.539806  31.10721 1.407501  33.87436 2.272820  -2.767155      2.673344 
1 1 1 28 12 3  o 12.15056 2.643461  1.446748       0.6599683 1.346197       0.7865059 1.686026       1.213277  11.37424 3.277853  12.92689 4.148158  -1.552648      5.286922 
1 1 1 28 12 4  o 26.31492 1.486364  7.127656       0.7063812 7.332711       0.8423505 6.641771       1.296652  27.01580 1.558996  25.61404 2.531136  1.401764       2.972729 
1 1 1 28 12 5  o 22.27803 1.701484  4.227935       0.6379079 3.664070       0.7101579 6.583753       1.451571  19.08246 1.860761  25.47360 2.849167  -6.391146      3.402967 
1 1 1 28 12 6  o 10.02949 2.502343  0.9580511      0.5581532 1.121393       0.6104304 0.1250778      1.378489  10.34834 2.857193  9.710636 4.108932  0.6377029      5.004685 
1 1 1 28 12 7  o 14.59163 2.735128  2.075008       0.7395847 1.815252       0.8614397 2.803292       1.442422  13.06142 3.295639  16.12185 4.366059  -3.060435      5.470257 
1 1 1 28 12 8  o 23.69129 1.959381  5.794061       0.8577819 5.914601       1.038655  5.535491       1.521220  24.17581 2.148129  23.20677 3.277535  0.9690399      3.918761 
1 1 1 28 12 9  o 17.53679 2.789247  3.868222       0.9627270 4.895187       1.159315  1.586566       1.728020  21.85896 2.651809  13.21463 4.907902  8.644326       5.578494 
1 1 1 28 12 10 o 30.46649 4.899716  13.14218       2.007817  8.455509       6.370402  13.65909       2.115646  24.61764 9.356494  36.31533 2.912883  -11.69770      9.799432 
1 1 1 28 12 11 o 31.99457 2.185574  10.64444       1.385367  10.41743       1.830311  10.94894       2.119829  31.68081 2.888675  32.30833 3.280623  -0.6275215     4.371148 
1 1 1 28 12 12 o 23.05862 3.680594  7.835989       1.549690  9.011283       1.740822  3.348127       3.401738  29.18413 2.982481  16.93311 6.729927  12.25102       7.361189 
1 1 1 28 12 13 o 22.81565 3.613162  6.354952       1.435725  6.010989       1.645232  7.453378       2.940059  23.06139 3.567071  22.56991 6.284565  0.4914742      7.226324 
1 1 1 28 12 14 o 30.45350 3.431491  11.94746       1.867441  12.77680       2.320533  10.42329       3.145862  33.63484 3.449597  27.27216 5.933026  6.362684       6.862982 
1 1 1 28 13 0  o 30.94446 1.565309  9.665215       0.9634898 9.665215       0.9634898 9.665215       0.9634898 30.94446 1.565309  30.94446 1.565309  0.000000       0.000000 
1 1 1 28 13 1  o 20.32065 2.066064  4.180545       0.8380243 3.841686       1.173078  4.533714       1.197593  19.47187 3.012237  21.16944 2.828589  -1.697563      4.132129 
1 1 1 28 13 2  o 47.56313 1.076444  22.11235       0.9445300 21.22242       1.124321  24.24680       1.741234  46.01154 1.221782  49.11472 1.772619  -3.103176      2.152889 
1 1 1 28 13 3  o 33.91208 1.216564  11.52669       0.7563058 11.46925       0.9032009 11.66147       1.383530  33.80891 1.335744  34.01524 2.033692  -0.2063293     2.433128 
1 1 1 28 13 4  o 21.32093 1.860025  4.573398       0.6706117 4.547469       0.7652459 4.659213       1.392171  21.26215 1.799549  21.37970 3.255825  -0.1175518     3.720050 
1 1 1 28 13 5  o 45.83249 1.135577  20.87924       0.8815598 20.67981       1.005268  21.54326       1.834294  45.42237 1.106578  46.24262 1.983337  -0.8202515     2.271154 
1 1 1 28 13 6  o 34.09656 1.376011  11.39377       0.7937399 11.12403       0.9018000 12.32131       1.672252  33.29156 1.354397  34.90156 2.395669  -1.609997      2.752021 
1 1 1 28 13 7  o 22.73212 1.981689  5.426001       0.8070666 5.658997       0.9620337 4.872427       1.482872  23.67721 2.031561  21.78704 3.403104  1.890165       3.963377 
1 1 1 28 13 8  o 10.49121 2.764935  0.8605980      0.8299289 1.457398       1.024350  -0.2796338     1.415892  11.89094 3.811110  9.091483 4.006856  2.799460       5.529869 
1 1 1 28 13 9  o 18.81592 2.785690  4.218788       0.9432487 4.813354       1.124873  2.810461       1.731231  21.67403 2.594979  15.95781 4.930148  5.716219       5.571380 
1 1 1 28 13 10 o 12.91883 3.450077  0.9513968      1.262589  -0.1909798     1.590563  2.897510       2.076014  9.670193 4.255101  16.16747 5.431964  -6.497274      6.900154 
1 1 1 28 13 11 o 17.51395 3.384296  3.629739       1.264569  4.535844       1.682929  2.454677       1.916489  20.05127 4.319987  14.97663 5.210715  5.074641       6.768592 
1 1 1 28 13 12 o 17.09910 3.276155  3.791611       1.177414  4.462209       1.407196  2.226273       2.149947  19.93917 3.665880  14.25903 5.430846  5.680142       6.552310 
1 1 1 28 13 13 o 17.10747 3.797554  2.935641       1.382615  1.497886       1.600647  7.161115       2.744044  11.86573 4.646079  22.34922 6.008295  -10.48349      7.595107 
1 1 1 28 14 0  o 66.40231 1.803640  44.31532       2.391408  44.31532       2.391408  44.31532       2.391408  66.40231 1.803640  66.40231 1.803640  0.000000       0.000000 
1 1 1 28 14 1  o 22.05268 1.652521  4.989446       0.6953816 5.192090       0.8728099 4.637272       1.150620  22.71046 1.921603  21.39491 2.689005  1.315554       3.305043 
1 1 1 28 14 2  o 11.28839 2.545774  1.217222       0.5990679 1.125626       0.7055067 1.453954       1.134208  10.45172 3.131048  12.12507 4.015021  -1.673347      5.091547 
1 1 1 28 14 3  o 17.22607 2.229558  3.198351       0.6256018 3.300912       0.7138757 2.858874       1.298784  18.10337 1.971665  16.34877 3.999531  1.754601       4.459115 
1 1 1 28 14 4  o 35.11493 1.229067  12.34292       0.7588352 12.28188       0.8823607 12.51630       1.487082  34.99469 1.260707  35.23518 2.110224  -0.2404938     2.458135 
1 1 1 28 14 5  o 40.89400 1.249518  17.20305       0.9119301 17.69579       1.079080  15.97175       1.705790  41.99949 1.284635  39.78851 2.143571  2.210979       2.499036 
1 1 1 28 14 6  o 29.44309 1.417084  8.262229       0.7023704 7.880104       0.7924824 9.661678       1.516580  28.00928 1.414678  30.87691 2.455849  -2.867634      2.834168 
1 1 1 28 14 7  o 24.33926 2.196667  6.163603       1.046537  6.721777       1.388813  5.430203       1.591950  25.70307 2.701649  22.97544 3.464459  2.727631       4.393334 
1 1 1 28 14 8  o 14.13142 2.968540  2.124507       0.8652288 2.076436       1.058559  2.221266       1.501819  13.84272 3.736411  14.42011 4.613908  -0.5773869     5.937079 
1 1 1 28 14 9  o 12.52005 3.300589  1.311379       1.130040  0.6974661      1.536582  2.034526       1.667692  11.00429 4.464042  14.03582 4.862908  -3.031532      6.601178 
1 1 1 28 14 10 o 21.99205 4.510425  6.287492       1.650523  6.615596       1.711517  1.928713       6.238176  25.11017 3.408014  18.87392 8.352315  6.236252       9.020849 
1 1 1 28 14 11 o 8.817013 4.141760  0.000000       0.000000  ?              ?         -1.575597      1.882297  ?        ?         8.817013 4.141760  ?              ?        
1 1 1 28 14 12 o 25.51335 4.105008  0.000000       0.000000  ?              ?         7.397559       2.094650  ?        ?         25.51335 4.105008  ?              ?        
1 1 1 28 14 13 o 19.60577 3.875152  5.057197       1.480310  5.001634       1.723791  5.213266       2.889029  20.36036 4.359539  18.85118 6.407936  1.509178       7.750304 
1 1 1 28 15 0  o 8.369103 4.777423  0.9559515      1.236667  0.9559515      1.236667  0.9559515      1.236667  8.369103 4.777423  8.369103 4.777423  0.000000       0.000000 
1 1 1 28 15 1  o 24.12478 1.591693  5.458858       0.6975726 4.944887       0.8131971 6.890621       1.357254  22.16648 1.834294  26.08308 2.601791  -3.916599      3.183387 
1 1 1 28 15 2  o 20.57024 1.725278  4.360713       0.6482961 4.491886       0.7796603 4.066813       1.167032  21.12861 1.845034  20.01186 2.915851  1.116753       3.450556 
1 1 1 28 15 3  f 31.69586 1.338348  10.22634       0.7332231 10.34347       0.8486295 9.881420       1.456318  32.11042 1.321424  31.28130 2.327776  0.8291206      2.676697 
1 1 1 28 15 4  o 15.21319 2.431088  2.413508       0.6208068 2.427270       0.6979885 2.361395       1.358185  15.50418 2.250969  14.92220 4.309744  0.5819817      4.862176 
1 1 1 28 15 5  o 37.33604 1.374337  14.07137       0.9863359 14.13629       1.236703  13.95788       1.635039  37.49452 1.649178  37.17757 2.198959  0.3169556      2.748674 
1 1 1 28 15 6  f 28.34425 1.612968  8.185129       0.7421218 8.226007       0.8355198 8.032341       1.615322  28.61139 1.460118  28.07711 2.876581  0.5342770      3.225936 
1 1 1 28 15 7  o 34.86607 1.505072  11.77373       0.9626495 11.03146       1.136205  13.66208       1.812236  33.07880 1.717422  36.65333 2.472130  -3.574535      3.010144 
1 1 1 28 15 8  o 17.40241 3.209462  3.363096       1.127783  3.366091       1.551592  3.359742       1.642106  17.42953 4.438121  17.37529 4.637421  0.5423927E-01  6.418925 
1 1 1 28 15 9  o 9.330269 2.868969  -0.1168862     1.018379  0.4284088      1.301121  -0.9791983     1.636192  9.851308 4.069374  8.809231 4.045259  1.042077       5.737937 
1 1 1 28 15 10 o 9.321508 2.930752  -1.245505      1.287997  0.7526795      1.565874  -5.425534      2.264793  11.13183 4.510247  7.511182 3.743649  3.620652       5.861505 
1 1 1 28 15 11 o 18.37086 3.247518  4.090476       1.168776  4.498621       1.440264  3.303345       2.000129  20.12410 3.718293  16.61764 5.325392  3.506460       6.495037 
1 1 1 28 15 12 o 11.33104 3.009998  0.7850449      1.151821  2.481138       1.457961  -2.031372      1.878752  14.42033 4.538341  8.241763 3.955226  6.178562       6.019996 
1 1 1 28 15 13 o 11.20551 3.592679  -0.2869592     1.504308  -1.023788      1.742918  1.865018       2.978602  8.623017 4.038603  13.78801 5.942984  -5.164996      7.185359 
1 1 1 28 16 0  f 45.77845 1.913746  21.13463       1.745546  21.13463       1.745546  21.13463       1.745546  45.77845 1.913746  45.77845 1.913746  0.000000       0.000000 
1 1 1 28 16 1  o 9.355137 2.523288  0.3565715      0.6514050 -0.9727045E-01 0.7949958 1.283810       1.136340  7.052434 3.055392  11.65784 4.016531  -4.605405      5.046576 
1 1 1 28 16 2  o 20.93528 1.653797  4.142728       0.6100312 3.856467       0.7006529 5.039611       1.240194  19.58013 1.789194  22.29043 2.781898  -2.710306      3.307594 
1 1 1 28 16 3  o 14.71895 2.376770  1.983249       0.5913038 1.719967       0.6659834 2.963653       1.285155  12.78934 2.688757  16.64855 3.920040  -3.859217      4.753539 
1 1 1 28 16 4  o 26.98632 1.888153  7.316648       1.013575  6.748465       1.350260  8.050082       1.534099  25.80467 2.616309  28.16798 2.723125  -2.363312      3.776305 
1 1 1 28 16 5  o 26.74882 1.564583  6.746234       0.6965654 6.386834       0.7812532 8.139585       1.538272  25.20366 1.549880  28.29398 2.718373  -3.090315      3.129166 
1 1 1 28 16 6  f 45.30807 1.628954  20.76757       1.473830  19.21507       2.051996  22.42187       2.118200  43.54771 2.356032  47.06844 2.250128  -3.520721      3.257908 
1 1 1 28 16 7  o 22.98983 2.236077  5.393340       0.9544422 5.279179       1.148596  5.648036       1.715618  22.73592 2.525949  23.24375 3.690494  -0.5078239     4.472154 
1 1 1 28 16 8  o 18.68529 3.116241  3.896618       1.142546  4.067717       1.534946  3.684031       1.710953  19.24291 4.109004  18.12766 4.686142  1.115246       6.232483 
1 1 1 28 16 9  o 14.59413 2.779578  1.824369       1.198696  4.795817       1.578507  -2.223361      1.842333  20.94153 3.914054  8.246741 3.947708  12.69479       5.559156 
1 1 1 28 16 10 o 21.76029 3.412742  5.234985       1.364731  4.904233       1.642092  5.973642       2.453960  21.05219 4.044342  22.46840 5.498229  -1.416206      6.825483 
1 1 1 28 16 11 o 19.24881 3.318870  5.610507       1.446314  7.003419       1.605635  -0.3818812     3.330312  25.64616 3.130362  12.85145 5.853240  12.79470       6.637739 
1 1 1 28 16 12 o 15.72918 4.185575  2.681668       1.642116  5.543185       3.170789  1.632894       1.919598  18.90431 6.690001  12.55405 5.031902  6.350261       8.371150 
1 1 1 28 16 13 o 12.89130 4.136294  0.8095710      2.359971  -4.697093      5.306685  2.167127       2.634862  12.04881 5.958075  13.73378 5.739081  -1.684969      8.272588 
1 1 1 28 17 0  o 32.21148 2.150462  10.55885       1.372813  10.55885       1.372813  10.55885       1.372813  32.21148 2.150462  32.21148 2.150462  0.000000       0.000000 
1 1 1 28 17 1  o 23.23406 1.749970  4.827316       0.7307687 4.128405       0.8407564 6.986632       1.477806  20.23484 2.077497  26.23328 2.816662  -5.998434      3.499940 
1 1 1 28 17 2  o 60.58737 1.126809  36.32362       1.219342  35.65288       1.426078  38.14709       2.351325  59.62779 1.195817  61.54696 1.910188  -1.919163      2.253618 
1 1 1 28 17 3  o 19.64066 1.955148  3.764815       0.6711816 3.614048       0.7720984 4.231121       1.357862  18.93334 2.038991  20.34797 3.336604  -1.414621      3.910296 
1 1 1 28 17 4  o 30.99480 1.321977  9.511125       0.6444381 9.407509       0.7149549 9.960025       1.488132  30.62539 1.167258  31.36421 2.372341  -0.7388229     2.643954 
1 1 1 28 17 5  o 33.15813 1.520890  10.92538       0.9739590 10.42850       1.215306  11.81743       1.628382  32.16174 1.889366  34.15453 2.383845  -1.992790      3.041779 
1 1 1 28 17 6  o 20.32971 2.351391  4.220090       0.9002686 3.954707       1.119006  4.707057       1.515812  19.66250 2.845534  20.99692 3.744210  -1.334425      4.702783 
1 1 1 28 17 7  o 20.65295 3.858965  6.155314       1.149613  6.522945       1.176185  -1.706447      5.439133  25.30392 2.324116  16.00198 7.359683  9.301945       7.717930 
1 1 1 28 17 8  o 20.65854 2.632027  4.505112       0.9989396 4.364366       1.216401  4.796648       1.750671  20.52963 2.962550  20.78745 4.351270  -0.2578239     5.264053 
1 1 1 28 17 9  o 17.47637 3.356704  3.523287       1.208958  3.949801       1.573094  2.907930       1.889519  18.82802 4.274272  16.12471 5.176913  2.703308       6.713407 
1 1 1 28 17 10 o 8.571929 2.844123  -1.494309      1.249744  -0.6273140     1.564415  -3.023471      2.077640  8.897236 4.041409  8.246622 4.002892  0.6506138      5.688245 
1 1 1 28 17 11 o 8.555117 2.814198  -1.177383      1.142704  -1.814348      1.475004  -0.2212228     1.807178  7.230884 3.478459  9.879349 4.424836  -2.648465      5.628397 
1 1 1 28 17 12 o 10.70165 3.524550  -0.3249657     1.577303  -0.7028291     3.376462  -0.2194883     1.783916  11.84194 5.559574  9.561368 4.333699  2.280572       7.049100 
1 1 1 28 17 13 f 10.58423 3.664454  -3.045513      2.487547  -8.613902      5.173533  -1.371039      2.837015  10.67560 5.371919  10.49286 4.985518  0.1827450      7.328908 
1 1 1 28 18 0  o 13.68099 4.754438  2.477852       1.172553  2.477852       1.172553  2.477852       1.172553  13.68099 4.754438  13.68099 4.754438  0.000000       0.000000 
1 1 1 28 18 1  o 23.68964 1.849454  5.899735       0.8231910 6.410867       1.031490  5.003178       1.366114  25.21664 2.045258  22.16265 3.082020  3.053993       3.698909 
1 1 1 28 18 2  o 10.27838 2.576492  0.8272881      0.5861251 0.6755209      0.6705568 1.318680       1.206592  8.700379 3.076770  11.85639 4.133611  -3.156007      5.152985 
1 1 1 28 18 3  o 16.67138 2.686141  2.979764       0.8774129 3.247672       1.243736  2.714330       1.237983  17.44618 3.679278  15.89658 3.914631  1.549601       5.372283 
1 1 1 28 18 4  o 24.10873 1.957559  6.228182       0.8726904 6.913580       1.087048  4.985591       1.463662  26.16493 2.077299  22.05252 3.318582  4.112408       3.915118 
1 1 1 28 18 5  o 35.29723 4.351789  15.73959       1.255021  15.96921       1.289700  11.64121       5.448610  39.82815 1.619081  30.76630 8.551657  9.061852       8.703577 
1 1 1 28 18 6  o 19.91237 3.914007  5.312598       1.030020  5.548287       1.048864  -1.070537      5.458417  23.35530 2.245452  16.46944 7.499050  6.885860       7.828014 
1 1 1 28 18 7  o 12.50805 3.072602  1.557268       0.9163124 1.620645       1.136840  1.439741       1.548105  12.44536 4.017544  12.57075 4.650039  -0.1253891     6.145204 
1 1 1 28 18 8  o 14.32399 3.117450  1.903041       0.9529444 1.209816       1.149377  3.427436       1.704409  11.26189 4.023574  17.38609 4.762859  -6.124195      6.234900 
1 1 1 28 18 9  o 18.44023 3.224198  3.981228       1.204388  4.858570       1.590602  2.802284       1.843843  21.05316 3.923761  15.82729 5.117216  5.225874       6.448395 
1 1 1 28 18 10 o 17.74312 3.579517  3.815479       1.327403  4.077022       1.686546  3.389737       2.151789  18.70515 4.546269  16.78110 5.530209  1.924051       7.159035 
1 1 1 28 18 11 f 17.71852 3.377503  3.840704       1.225076  3.528970       1.697280  4.179740       1.770047  16.95151 4.792920  18.48554 4.760045  -1.534037      6.755006 
1 1 1 28 18 12 o 12.11066 3.980778  -0.2697951     2.215966  -2.699786      4.455930  0.5286418      2.554208  12.26105 5.930314  11.96026 5.312038  0.3007898      7.961556 
1 1 1 28 19 0  f 9.912112 4.824857  -1.209961      1.210767  -1.513389      1.251974  3.173186       4.758394  4.633564 3.310199  15.19066 9.064191  0.000000       0.000000 
1 1 1 28 19 1  o 14.19458 3.712487  1.616952       0.7864392 1.647526       0.8057275 1.001222       3.615856  12.45845 3.213560  15.93070 6.693526  -3.472252      7.424975 
1 1 1 28 19 2  o 24.99610 3.767579  9.155417       0.7923772 9.385500       0.8082198 3.458537       4.021677  30.57488 1.321705  19.41732 7.418335  11.15756       7.535158 
1 1 1 28 19 3  o 18.69839 3.856232  2.546343       0.5949829 2.485644       0.6019195 5.134465       3.930409  15.70001 1.916940  21.69677 7.470438  -5.996766      7.712464 
1 1 1 28 19 4  o 30.11061 1.502855  9.161302       0.8780606 9.138247       1.113958  9.199127       1.426872  30.10124 1.850352  30.11999 2.368646  -0.1874733E-01 3.005709 
1 1 1 28 19 5  o 35.26665 1.496774  12.68946       1.029546  12.96216       1.325971  12.27547       1.633727  35.80552 1.851629  34.72778 2.352190  1.077736       2.993548 
1 1 1 28 19 6  o 14.16158 3.209118  2.085287       1.081723  2.950688       1.499995  1.147551       1.561427  16.33414 4.465230  11.98901 4.610365  4.345137       6.418236 
1 1 1 28 19 7  o 15.52160 3.065949  2.439829       0.9514037 1.883814       1.159898  3.583159       1.663269  13.20477 4.026565  17.83844 4.624603  -4.633677      6.131899 
1 1 1 28 19 8  o 18.42977 3.062594  3.695892       1.095475  3.213157       1.410986  4.428444       1.738152  16.98747 4.176723  19.87207 4.480280  -2.884604      6.125188 
1 1 1 28 19 9  o 24.85132 2.535859  6.573929       1.259282  6.244842       1.741766  6.934342       1.822781  24.19512 3.599417  25.50752 3.573026  -1.312405      5.071718 
1 1 1 28 19 10 o 13.76454 3.242716  1.976139       1.152712  3.358258       1.624845  0.5757158      1.635568  16.81560 4.668644  10.71348 4.501619  6.102118       6.485431 
1 1 1 28 19 11 o 11.96794 3.709227  0.6765371      1.437787  1.806198       3.047997  0.3532292      1.630604  13.87505 5.996520  10.06082 4.367518  3.814230       7.418454 
1 1 1 28 19 12 o 14.93160 4.377476  2.959637       2.191589  0.3824990      4.635003  3.701725       2.487188  13.73417 6.465396  16.12903 5.903204  -2.394865      8.754951 
1 1 1 28 20 0  o 45.16570 2.920570  19.94975       1.791883  19.45296       1.924314  23.19092       4.915212  43.81924 2.207643  46.51216 5.407886  0.000000       0.000000 
1 1 1 28 20 1  o 24.34904 1.789482  6.602140       0.7499070 7.375013       0.8952735 4.784764       1.372853  27.07228 1.653488  21.62581 3.174107  5.446465       3.578963 
1 1 1 28 20 2  o 25.53426 1.486062  6.038439       0.6278999 5.652808       0.7012067 7.598888       1.410537  23.71491 1.478409  27.35361 2.578338  -3.638697      2.972124 
1 1 1 28 20 3  o 36.81997 1.548016  13.70095       1.137296  13.39908       1.549206  14.05379       1.674897  36.39314 2.128432  37.24680 2.248377  -0.8536606     3.096033 
1 1 1 28 20 4  o 10.90810 2.740883  0.4311996      0.8099300 -0.5045848     0.9895360 2.330555       1.409765  7.121049 3.227638  14.69515 4.430814  -7.574098      5.481766 
1 1 1 28 20 5  o 20.34194 2.259578  4.033120       0.8678737 3.041478       1.077724  5.862508       1.463804  16.85812 3.314551  23.82576 3.071893  -6.967640      4.519156 
1 1 1 28 20 6  o 9.887500 2.871631  0.4171044      0.8792096 0.2411250      1.098063  0.7314637      1.467606  8.864822 3.704702  10.91018 4.388650  -2.045355      5.743263 
1 1 1 28 20 7  o 10.47010 3.014856  0.6222003      0.9221111 0.6046702      1.096544  0.6645315      1.703980  9.625855 3.822460  11.31434 4.663285  -1.688484      6.029712 
1 1 1 28 20 8  o 16.34442 3.238238  2.927303       1.098011  2.371330       1.441052  3.696870       1.695416  14.64275 4.492802  18.04609 4.664704  -3.403341      6.476475 
1 1 1 28 20 9  o 12.36683 3.282795  1.083480       1.196061  -0.2385517     1.622220  2.658161       1.770455  9.541018 4.235992  15.19265 5.016307  -5.651628      6.565589 
1 1 1 28 20 10 o 10.31664 3.417171  -1.730208      1.578702  0.7399285      2.893234  -2.777467      1.883867  12.92590 5.708220  7.707388 3.758253  5.218514       6.834342 
1 1 1 28 20 11 o 9.826899 3.266642  -0.7373421     1.481909  -3.901195      3.420329  -0.6174744E-02 1.644251  10.12795 4.966482  9.525850 4.244745  0.6020956      6.533284 
1 1 1 28 20 12 o 12.46147 4.156599  -1.516597      2.120263  4.413170       4.504824  -3.203995      2.403077  16.40331 7.189708  8.519625 4.173409  7.883688       8.313197 
1 1 1 28 21 0  o 12.19169 5.278202  0.7950938      1.095418  0.5859342      1.123859  4.771351       4.900160  7.244344 4.365928  17.13903 9.611261  0.000000       0.000000 
1 1 1 28 21 1  o 13.79732 2.395927  1.646493       0.6292464 1.019011       0.7404538 3.277604       1.193821  10.06392 3.241710  17.53073 3.528907  -7.466814      4.791854 
1 1 1 28 21 2  o 10.56865 2.800465  0.9134309      0.7979823 0.9583477      1.069780  0.8570894      1.198131  10.54274 3.870254  10.59455 4.048647  -0.5181122E-01 5.600929 
1 1 1 28 21 3  f 30.19928 1.693105  9.341046       1.016990  10.03546       1.405125  8.577082       1.473816  31.42011 2.236028  28.97846 2.542951  2.441652       3.386211 
1 1 1 28 21 4  o 12.76094 2.961771  1.408881       0.8504753 0.8445185      1.032081  2.602876       1.501192  10.10606 3.785068  15.41581 4.556490  -5.309749      5.923542 
1 1 1 28 21 5  o 44.31440 1.379025  19.36896       1.154400  18.32237       1.400465  21.58753       2.039014  42.58879 1.644171  46.04000 2.214394  -3.451210      2.758049 
1 1 1 28 21 6  o 12.87194 2.938242  1.775763       0.8343623 1.913157       1.000746  1.462502       1.511096  13.24715 3.658676  12.49674 4.598603  0.7504053      5.876483 
1 1 1 28 21 7  o 12.66636 3.339150  1.441430       1.141492  1.083256       1.575518  1.837190       1.656123  11.80096 4.611762  13.53175 4.830254  -1.730796      6.678300 
1 1 1 28 21 8  o 12.05517 3.259068  1.287882       1.097077  1.510214       1.424823  0.9641305      1.719356  12.35764 4.473359  11.75270 4.740797  0.6049366      6.518136 
1 1 1 28 21 9  f 25.45737 3.815068  9.752287       1.709193  4.295303       3.638015  11.29795       1.936181  18.23086 7.031761  32.68389 2.961980  -14.45303      7.630137 
1 1 1 28 21 10 o 11.32739 3.477611  0.5044807      1.479157  -1.225176      2.690130  1.254016       1.770881  10.72576 5.022347  11.92903 4.811563  -1.203275      6.955222 
1 1 1 28 21 11 o 12.18397 4.039687  -0.2604957     2.179068  -1.000174      4.534894  -0.3843981E-01 2.484717  13.14813 6.269891  11.21982 5.095562  1.928314       8.079374 
1 1 1 28 22 0  o 10.19092 4.635114  0.9521940      1.140587  1.005374       1.172816  0.2427392E-01  4.899051  8.356786 4.695741  12.02506 7.992943  0.000000       0.000000 
1 1 1 28 22 1  o 8.019844 2.382429  0.1722017      0.6072115 0.1973306      0.7292029 0.1153709      1.096613  7.403699 3.050887  8.635990 3.660049  -1.232291      4.764858 
1 1 1 28 22 2  o 10.49307 2.477571  0.9201444      0.5056108 0.7856301      0.5608609 1.503749       1.168236  8.816443 2.819466  12.16969 4.074804  -3.353251      4.955141 
1 1 1 28 22 3  o 9.967788 2.840156  0.5310404      0.8828648 0.1735666      1.286648  0.8491104      1.213665  9.377405 3.968900  10.55817 4.063715  -1.180765      5.680312 
1 1 1 28 22 4  o 29.49934 1.725683  8.775682       0.9999251 8.286789       1.283119  9.531733       1.595641  28.51611 2.249814  30.48257 2.617301  -1.966463      3.451366 
1 1 1 28 22 5  f 16.01384 2.902089  2.918287       0.9163885 3.177048       1.136263  2.436818       1.549935  17.14132 3.435580  14.88635 4.678169  2.254969       5.804177 
1 1 1 28 22 6  o 30.12308 1.944464  9.405041       1.164795  9.839029       1.590358  8.902853       1.710762  30.93514 2.570472  29.31101 2.918293  1.624138       3.888927 
1 1 1 28 22 7  o 21.60134 2.698539  4.994322       1.137251  4.433118       1.529464  5.688283       1.700772  20.05999 3.953003  23.14268 3.674536  -3.082699      5.397078 
1 1 1 28 22 8  o 15.27017 4.350037  2.306496       1.581454  -0.2195291     5.309295  2.552435       1.656652  15.63106 7.221178  14.90928 4.852408  0.7217798      8.700073 
1 1 1 28 22 9  o 13.19168 3.871123  1.139979       1.485110  2.955423       2.951206  0.5243557      1.718564  15.70530 6.260095  10.67806 4.555611  5.027247       7.742247 
1 1 1 28 22 10 o 14.56444 4.042392  2.343122       1.946112  -0.4112194     2.815039  4.864616       2.693423  11.21130 5.209411  17.91758 6.182699  -6.706279      8.084784 
1 1 1 28 22 11 o 14.19135 4.454893  2.042008       2.283219  2.396161       4.741691  1.935107       2.605120  14.97974 6.882011  13.40297 5.658817  1.576768       8.909786 
1 1 1 28 23 0  o 12.86123 5.001533  2.035663       1.117100  2.023243       1.147231  2.262836       4.906486  11.82011 4.901336  13.90236 8.719991  0.000000       0.000000 
1 1 1 28 23 1  o 7.308234 2.270676  -0.3100166     0.5759175 -0.5489114     0.6754230 0.3263469      1.102364  5.538016 2.564978  9.078452 3.747636  -3.540436      4.541353 
1 1 1 28 23 2  o 15.61385 2.871739  2.665692       0.8990221 2.777307       1.373384  2.582003       1.189226  15.86661 4.243888  15.36108 3.870008  0.5055285      5.743479 
1 1 1 28 23 3  f 38.97604 3.502397  17.31878       1.525775  15.87377       4.720289  17.48737       1.612329  36.43760 6.730247  41.51447 1.941887  -5.076870      7.004795 
1 1 1 28 23 4  o 23.80854 1.907116  5.681200       0.8861139 5.161481       1.116959  6.563729       1.455519  22.43130 2.489734  25.18577 2.889565  -2.754477      3.814232 
1 1 1 28 23 5  o 28.53722 1.822464  8.535640       0.9666910 8.845217       1.182108  7.910656       1.679603  29.48907 2.004316  27.58536 3.044375  1.903713       3.644928 
1 1 1 28 23 6  o 24.25705 3.410730  10.38550       1.696134  -2.868724      4.391104  12.70985       1.838852  13.38691 6.299319  35.12718 2.617421  -21.74027      6.821459 
1 1 1 28 23 7  o 20.66204 3.822591  6.634698       1.748809  -3.207564      5.442800  7.767771       1.846732  14.31912 6.837950  27.00496 3.419247  -12.68583      7.645182 
1 1 1 28 23 8  o 14.50251 4.160356  1.420779       1.476994  4.034653       3.579146  0.8842928      1.621498  17.79140 6.951340  11.21362 4.573086  6.577786       8.320711 
1 1 1 28 23 9  o 14.27741 4.198922  2.035852       1.979721  1.993357       2.769954  2.080226       2.830526  14.19518 5.905056  14.35964 5.971106  -0.1644583     8.397844 
1 1 1 28 23 10 o 11.31148 3.780614  -1.545383      2.299749  -3.597477      3.674411  -0.2238271     2.948709  10.79198 5.259907  11.83098 5.431901  -1.038997      7.561228 
1 1 1 28 24 0  o 10.93472 4.597756  1.507217       1.106097  1.601121       1.136483  -0.1787828     4.815592  10.21393 4.883185  11.65550 7.791787  0.000000       0.000000 
1 1 1 28 24 1  o 25.84971 1.856654  6.797574       0.9545877 7.850240       1.427390  5.945837       1.283955  27.65409 2.580793  24.04534 2.669863  3.608746       3.713309 
1 1 1 28 24 2  f 22.76392 3.974155  5.962662       1.256751  5.639794       3.926804  5.999506       1.326523  21.40478 7.457609  24.12305 2.749492  -2.718267      7.948310 
1 1 1 28 24 3  o 11.53041 3.035680  1.150594       0.9456652 0.7964219      1.308117  1.538323       1.368684  10.61202 4.187276  12.44879 4.396378  -1.836774      6.071360 
1 1 1 28 24 4  o 19.40290 4.119955  4.608043       1.408643  1.492842       4.850050  4.895034       1.472100  17.20902 7.502044  21.59679 3.408147  -4.387774      8.239910 
1 1 1 28 24 5  o 15.35120 4.451082  1.019646       1.432364  4.600862       4.412894  0.5979110      1.514357  19.97535 7.736232  10.72705 4.404458  9.248302       8.902164 
1 1 1 28 24 6  o 12.47728 3.962038  0.4329118      1.490562  -1.615612      4.452605  0.6914545      1.581830  13.99487 6.521653  10.95970 4.501003  3.035168       7.924077 
1 1 1 28 24 7  o 15.42971 4.411930  0.4028395      1.492283  6.915453       4.332628  -0.4737527     1.589544  21.75523 7.807967  9.104197 4.110492  12.65103       8.823859 
1 1 1 28 24 8  o 13.02310 4.051236  0.7679058      2.081803  1.602067       2.782266  -0.2931645     3.137948  13.74702 5.828214  12.29917 5.628674  1.447852       8.102471 
1 1 1 28 24 9  o 13.29252 4.086097  1.103957       2.150031  3.590897       3.093400  -1.220156      2.990419  15.70638 6.349323  10.87865 5.144981  4.827728       8.172194 
1 1 1 28 24 10 o 15.94630 4.497531  2.184735       2.230197  7.827613       3.887357  -0.5837664     2.722867  20.93925 7.407737  10.95336 5.102606  9.985892       8.995063 
1 1 1 28 25 0  o 14.25431 4.716219  3.319115       1.472748  3.657543       1.551521  0.2378821      4.681522  16.75490 5.284804  11.75371 7.812921  0.000000       0.000000 
1 1 1 28 25 1  f 14.39232 3.051972  2.223581       0.9296074 2.594251       1.495021  1.989927       1.186974  15.27080 4.554474  13.51383 4.063853  1.756967       6.103944 
1 1 1 28 25 2  o 15.17077 2.815674  2.481431       0.9068530 3.660866       1.328397  1.452045       1.241024  18.29644 3.759247  12.04510 4.192868  6.251343       5.631348 
1 1 1 28 25 3  o 14.51660 4.180425  1.427154       1.234383  2.222605       4.155252  1.350163       1.292741  17.16189 7.191479  11.87131 4.264557  5.290579       8.360850 
1 1 1 28 25 4  o 15.11711 4.374625  1.512446       1.400920  2.917399       4.420123  1.355556       1.477070  18.05882 7.482527  12.17540 4.534443  5.883422       8.749250 
1 1 1 28 25 5  o 17.64843 4.388669  3.064485       1.482890  4.877758       3.942638  2.765707       1.600404  19.72893 7.396192  15.56793 4.726309  4.160995       8.777337 
1 1 1 28 25 6  o 16.84198 4.717111  2.733334       2.634351  -0.8102719     4.028851  5.379952       3.481803  13.66842 6.305305  20.01554 7.017668  -6.347125      9.434222 
1 1 1 28 25 7  o 21.25958 4.554467  6.104597       2.160887  4.362479       2.908109  8.252282       3.228918  17.96452 6.401905  24.55464 6.479837  -6.590122      9.108934 
1 1 1 28 25 8  o 10.66373 3.576435  -1.637851      2.027038  -1.984287      2.672857  -1.168877      3.109839  9.997077 4.778250  11.33039 5.322769  -1.333310      7.152869 
1 1 1 28 25 9  o 15.02135 4.431438  2.376939       2.106156  4.414503       3.660370  1.368459       2.575153  17.11890 6.912333  12.92380 5.547093  4.195097       8.862877 
1 1 1 28 26 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 28 26 1  o 18.38567 4.265940  3.711127       1.458854  3.471544       4.063337  3.746579       1.563069  18.46753 7.350420  18.30380 4.331778  0.1637363      8.531880 
1 1 1 28 26 2  o 24.14826 7.234467  7.426809       3.766418  7.426809       3.766418  ?              ?         24.14826 7.234467  ?        ?         ?              ?        
1 1 1 28 26 3  o 16.96117 4.663736  2.899859       2.361733  0.9370927      3.848990  4.085089       2.990981  15.33623 6.684402  18.58610 6.505421  -3.249871      9.327472 
1 1 1 28 26 4  o 14.75587 4.536079  0.8791093      2.562671  -1.094656      4.058000  2.188419       3.305107  13.72602 6.330430  15.78572 6.498440  -2.059699      9.072159 
1 1 1 28 26 5  o 16.93217 4.742816  3.178428       2.483344  1.330693       3.903082  4.435173       3.218929  15.25708 6.689774  18.60726 6.724890  -3.350179      9.485632 
1 1 1 28 26 6  o 16.90543 4.556819  3.504716       2.157600  2.523375       2.921574  4.682024       3.200014  15.28170 6.173424  18.52917 6.704269  -3.247478      9.113638 
1 1 1 28 26 7  o 12.38102 3.969724  -0.3109911E-01 2.104516  -0.5719509     2.759067  0.7213598      3.254352  11.42772 5.249930  13.33433 5.955928  -1.906611      7.939448 
1 1 1 28 26 8  o 11.32376 3.717558  -0.6719659     2.044595  -2.077230      3.189613  0.3082224      2.663874  10.81095 5.179790  11.83657 5.333923  -1.025618      7.435116 
1 1 1 28 26 9  o 12.08294 3.945562  -0.1853255E-01 1.993134  1.764846       3.726449  -0.7331517     2.358907  13.98218 6.304306  10.18371 4.746110  3.798476       7.891124 
1 1 1 28 27 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 28 27 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 28 27 2  o 13.52808 6.079455  -0.1481446     3.436968  -0.1481446     3.436968  ?              ?         13.52808 6.079455  ?        ?         ?              ?        
1 1 1 28 27 3  o 17.02295 6.967046  3.018576       3.777003  3.018576       3.777003  ?              ?         17.02295 6.967046  ?        ?         ?              ?        
1 1 1 28 27 4  o 15.40087 4.308864  2.194322       2.165214  -0.6055827     3.448044  4.017214       2.782157  12.92681 5.909371  17.87493 6.272524  -4.948121      8.617727 
1 1 1 28 27 5  o 11.65682 3.768483  -0.6910416     1.994525  -1.631445      2.770497  0.3207277      2.873700  10.70321 5.026962  12.61044 5.615649  -1.907225      7.536966 
1 1 1 28 27 6  o 20.78304 4.561662  5.348360       2.010419  3.779767       2.423919  8.805992       3.598757  16.98564 5.864832  24.58044 6.988475  -7.594795      9.123323 
1 1 1 28 27 7  o 24.11869 3.464300  7.172592       2.188521  -0.4005580     2.956872  16.34746       3.254574  11.46353 5.331399  36.77385 4.425120  -25.31032      6.928601 
1 1 1 28 27 8  o 13.70497 4.164678  1.952464       2.003777  1.240953       3.648860  2.259678       2.397657  13.60893 6.179089  13.80101 5.585429  -0.1920795     8.329355 
1 1 1 28 28 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 28 28 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 28 28 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 28 28 3  o 10.41241 4.824335  -1.138068      2.392154  -1.138068      2.392154  ?              ?         10.41241 4.824335  ?        ?         ?              ?        
1 1 1 28 28 4  o 11.92137 5.292817  0.2757980      2.532640  0.2757980      2.532640  ?              ?         11.92137 5.292817  ?        ?         ?              ?        
1 1 1 28 28 5  o 12.37619 3.790531  0.8458806      1.710789  1.020593       2.194588  0.5752432      2.731402  12.23883 5.181870  12.51355 5.533598  -0.2747278     7.581061 
1 1 1 28 28 6  o 14.03265 4.067081  1.589582       1.987014  -0.9798664     2.658206  4.843370       2.991323  10.50114 4.930604  17.56415 6.469448  -7.063014      8.134163 
1 1 1 28 28 7  o 13.01915 4.169003  0.7787219      2.201042  1.087392       3.994852  0.6441757      2.637478  13.92699 6.364142  12.11131 5.387023  1.815680       8.338005 
1 1 1 28 29 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 28 29 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 28 29 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 28 29 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 28 29 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 28 29 5  o 9.659957 4.645142  -2.113635      2.623944  -2.113635      2.623944  ?              ?         9.659957 4.645142  ?        ?         ?              ?        
1 1 1 28 29 6  o 18.35513 7.351529  5.651133       4.092921  5.651133       4.092921  ?              ?         18.35513 7.351529  ?        ?         ?              ?        
1 1 1 28 29 7  o 10.14907 4.797524  0.000000       0.000000  ?              ?         -1.298094      2.597228  ?        ?         10.14907 4.797524  ?              ?        
1 1 1 28 30 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 28 30 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 28 30 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 28 30 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 28 30 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 28 30 5  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 28 30 6  o 14.91391 6.284508  2.975690       3.202785  2.975690       3.202785  ?              ?         14.91391 6.284508  ?        ?         ?              ?        
1 1 1 28 31 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 28 31 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 28 31 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 28 31 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 28 31 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 28 31 5  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 28 32 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 28 32 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 28 32 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 28 32 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 29 0  1  o 53.30403 1.320899  28.46614       1.400807  30.11876       2.073680  27.07905       1.899801  54.72132 1.899776  51.88675 1.835742  0.000000       0.000000 
1 1 1 29 0  2  o 8.673145 3.540683  0.9342525      0.9459153 1.260806       1.558503  0.7438014      1.190207  9.547318 5.394629  7.798972 4.587343  0.000000       0.000000 
1 1 1 29 0  3  o 7.579422 4.478826  0.6871403      1.143210  0.6871403      1.143210  0.6871403      1.143210  7.579422 4.478826  7.579422 4.478826  0.000000       0.000000 
1 1 1 29 0  4  f 60.09061 3.105562  37.67105       3.597742  34.48890       5.600792  39.90652       4.694337  57.64774 4.926819  62.53349 3.782131  0.000000       0.000000 
1 1 1 29 0  5  o 14.32249 6.049701  2.393367       3.200291  -0.4779960     5.161909  4.186167       4.078799  12.28836 8.177621  16.35662 8.917514  0.000000       0.000000 
1 1 1 29 0  6  o 20.68987 6.912004  6.324380       3.293991  9.296079       5.150994  4.268312       4.284573  24.81954 10.39959  16.56019 9.107780  0.000000       0.000000 
1 1 1 29 0  7  o 45.54652 3.458657  21.73499       1.712386  21.58139       5.678763  21.75035       1.795984  44.66088 6.639314  46.43215 1.941324  0.000000       0.000000 
1 1 1 29 0  8  o 30.43542 1.859077  9.502728       1.105903  9.265156       1.463702  9.818757       1.688174  30.03707 2.468859  30.83378 2.780181  0.000000       0.000000 
1 1 1 29 0  9  o 10.16199 3.869186  1.412122       1.046163  0.9809291      1.301973  2.197775       1.757443  8.456097 4.874809  11.86789 6.009880  0.000000       0.000000 
1 1 1 29 0  10 o 9.756432 3.828959  1.167254       1.030726  0.6828941      1.242859  2.234181       1.844612  7.634164 4.596354  11.87870 6.125131  0.000000       0.000000 
1 1 1 29 0  11 o 11.94541 4.127911  2.011886       1.031003  1.756164       1.186339  2.801075       2.084087  10.70582 5.001281  13.18499 6.568546  0.000000       0.000000 
1 1 1 29 0  12 o 7.750285 3.606079  -0.4927942E-02 1.076680  -0.2739187     1.208631  1.029145       2.369739  5.773280 3.871258  9.727290 6.085112  0.000000       0.000000 
1 1 1 29 0  13 o 19.44052 8.044800  6.283000       3.092522  6.283000       3.092522  6.283000       3.092522  19.44052 8.044800  19.44052 8.044800  0.000000       0.000000 
1 1 1 29 0  14 o 5.692263 2.905769  -2.775942      1.519384  -1.571507      1.882775  -5.024940      2.572773  5.917289 4.189363  5.467237 4.027805  0.000000       0.000000 
1 1 1 29 1  0  o 28.37114 1.720505  8.152216       0.9688160 8.152216       0.9688160 8.152216       0.9688160 28.37114 1.720505  28.37114 1.720505  0.000000       0.000000 
1 1 1 29 1  1  o 15.38298 2.450432  2.557784       0.7238500 2.841895       0.8980588 2.030932       1.222940  16.78395 2.675349  13.98200 4.106211  2.801951       4.900863 
1 1 1 29 1  2  o 20.90351 2.244880  4.622683       0.8142664 4.187815       1.502642  4.803465       0.9688464 19.95502 3.904305  21.85201 2.216836  -1.896994      4.489761 
1 1 1 29 1  3  o 29.71602 1.689032  8.795473       0.9933745 9.525154       1.541533  8.277282       1.299068  30.74870 2.506663  28.68334 2.264499  2.065367       3.378064 
1 1 1 29 1  4  o 11.48802 2.714762  1.108489       0.7964370 0.2252842      1.112046  2.038584       1.141184  9.039394 3.749733  13.93664 3.926733  -4.897248      5.429524 
1 1 1 29 1  5  o 22.75623 1.859177  5.235720       0.8450341 5.060172       1.159276  5.434749       1.234373  22.35400 2.592995  23.15846 2.665057  -0.8044605     3.718354 
1 1 1 29 1  6  o 16.81569 2.487678  2.974209       0.8324960 1.792103       1.153623  4.258722       1.202555  13.15257 4.016654  20.47882 2.936094  -7.326259      4.975356 
1 1 1 29 1  7  o 9.931580 2.721713  0.4993928      0.8088796 -0.1489840     1.110047  1.233448       1.181115  8.273689 3.597807  11.58947 4.084932  -3.315781      5.443426 
1 1 1 29 1  8  o 30.67988 1.746988  9.420362       1.063113  7.936114       1.422481  11.29836       1.600077  27.96510 2.543315  33.39466 2.395708  -5.429564      3.493976 
1 1 1 29 1  9  o 25.46073 1.554704  6.516648       0.7839029 7.935194       1.166254  5.347593       1.058740  27.98347 2.083828  22.93799 2.307831  5.045477       3.109409 
1 1 1 29 1  10 o 15.53999 2.425619  2.566577       0.7356584 3.315690       1.105036  1.970300       0.9858856 17.60723 3.260576  13.47274 3.592095  4.134491       4.851237 
1 1 1 29 1  11 o 8.102411 2.435923  -0.2370805     0.7539864 -1.229791      1.085117  0.6896310      1.048425  6.512321 3.089054  9.692501 3.767311  -3.180180      4.871846 
1 1 1 29 1  12 o 10.86438 2.805316  1.061986       0.8059296 0.6410804      1.098186  1.553257       1.186436  9.615666 3.823145  12.11310 4.106429  -2.497434      5.610632 
1 1 1 29 1  13 o 10.07079 2.944039  0.6175314      0.9658810 0.8161436      1.418286  0.4457449      1.319032  10.53130 4.282918  9.610276 4.040554  0.9210196      5.888078 
1 1 1 29 1  14 o 13.35854 3.315749  2.048331       1.397146  3.568453       1.610707  -2.571045      2.807818  16.88738 4.631787  9.829703 4.745874  7.057679       6.631499 
1 1 1 29 2  0  o 34.37521 1.517914  11.90222       1.039193  11.90222       1.039193  11.90222       1.039193  34.37521 1.517914  34.37521 1.517914  0.000000       0.000000 
1 1 1 29 2  1  o 54.58731 1.275820  29.85482       1.391068  28.73723       1.908750  31.12079       2.031519  53.50249 1.783796  55.67213 1.824539  -2.169632      2.551641 
1 1 1 29 2  2  o 25.93182 1.703440  6.814801       0.8680779 7.022552       1.137171  6.524671       1.343844  26.42667 2.151560  25.43697 2.641517  0.9896946      3.406879 
1 1 1 29 2  3  o 28.34784 1.439815  8.162166       0.8049967 8.721210       1.076903  7.454187       1.211889  29.47332 1.826911  27.22235 2.225908  2.250967       2.879631 
1 1 1 29 2  4  o 25.63867 1.644541  6.623711       0.8424045 6.634264       1.165715  6.612175       1.218733  25.66452 2.271062  25.61281 2.379147  0.5171204E-01  3.289083 
1 1 1 29 2  5  o 15.89568 2.452495  2.628455       0.7892035 1.527661       1.083488  3.872544       1.151852  12.27350 3.918154  19.51786 2.950763  -7.244362      4.904991 
1 1 1 29 2  6  o 31.96722 1.463723  10.28194       0.9342651 10.03781       1.278855  10.56135       1.368162  31.56611 2.025677  32.36833 2.113428  -0.8022213     2.927447 
1 1 1 29 2  7  o 21.70857 2.074002  4.779976       0.8971904 4.239580       1.238795  5.376131       1.301137  20.40855 3.034991  23.00859 2.827501  -2.600044      4.148004 
1 1 1 29 2  8  o 14.10066 2.793454  1.890634       0.8371250 1.105039       1.059054  3.198867       1.366663  10.96213 3.867668  17.23919 4.031710  -6.277061      5.586908 
1 1 1 29 2  9  o 21.58847 1.768034  4.784021       0.7575791 5.321906       1.055491  4.212486       1.088006  22.87952 2.306628  20.29742 2.680158  2.582102       3.536069 
1 1 1 29 2  10 o 13.97405 2.635229  2.136640       0.7557624 1.816459       1.093082  2.429880       1.046085  12.99729 3.898060  14.95081 3.547233  -1.953526      5.270458 
1 1 1 29 2  11 o 19.84858 2.135687  4.183513       0.8146725 3.419204       1.158798  4.930455       1.145558  17.80828 3.375976  21.88889 2.616757  -4.080612      4.271374 
1 1 1 29 2  12 o 7.228336 2.354090  -0.7685705     0.7984993 -1.155270      1.143821  -0.4009689     1.115219  6.781248 3.197992  7.675425 3.455403  -0.8941770     4.708180 
1 1 1 29 2  13 o 8.058707 2.635041  -0.8670123     0.9958389 -1.265483      1.328215  -0.3554492     1.504942  7.242229 3.426912  8.875186 4.003752  -1.632957      5.270081 
1 1 1 29 2  14 o 8.226654 2.635346  -0.3972140     0.9427063 -0.8521709     1.367949  0.1426797E-01  1.300949  7.742316 3.610603  8.710992 3.839759  -0.9686756     5.270693 
1 1 1 29 3  0  o 17.33706 3.108162  3.272552       0.9805513 3.272552       0.9805513 3.272552       0.9805513 17.33706 3.108162  17.33706 3.108162  0.000000       0.000000 
1 1 1 29 3  1  o 20.09619 1.690209  4.072628       0.6749249 4.120724       0.9074396 4.013080       1.009705  20.23754 2.241971  19.95483 2.529978  0.2827148      3.380417 
1 1 1 29 3  2  o 18.16852 2.401372  3.299316       0.7607110 3.169849       0.8857152 3.663342       1.485184  17.73827 2.496623  18.59878 4.102832  -0.8605156     4.802744 
1 1 1 29 3  3  o 6.096270 2.076695  -1.479490      0.7008404 -1.532451      0.8646748 -1.378067      1.196577  5.273878 2.566954  6.918661 3.265180  -1.644783      4.153391 
1 1 1 29 3  4  o 53.21967 1.199116  28.41034       1.275611  29.47879       1.841078  27.42385       1.769049  54.18054 1.699021  52.25881 1.692585  1.921726       2.398232 
1 1 1 29 3  5  o 59.85011 1.159671  35.93839       1.384772  35.09327       1.884663  36.92997       2.041446  59.09526 1.594597  60.60497 1.684224  -1.509701      2.319343 
1 1 1 29 3  6  o 27.69980 1.567076  7.742395       0.8650519 7.755700       1.175485  7.726679       1.277624  27.73626 2.119040  27.66335 2.309237  0.7290459E-01  3.134151 
1 1 1 29 3  7  o 18.94810 2.271488  3.915561       0.7602335 4.229305       0.9220503 3.249452       1.343508  20.46398 2.252861  17.43222 3.945027  3.031765       4.542975 
1 1 1 29 3  8  o 27.83352 1.695054  7.823477       0.9071265 7.757069       1.134338  7.941286       1.510861  27.71918 2.046125  27.94785 2.703000  -0.2286701     3.390108 
1 1 1 29 3  9  o 26.94691 1.463433  7.345947       0.7799509 8.909497       1.137503  5.958611       1.071489  29.67369 1.916686  24.22012 2.211981  5.453579       2.926866 
1 1 1 29 3  10 o 15.67466 2.570597  2.640588       0.7986435 1.951049       1.083342  3.461435       1.182000  13.40572 3.841690  17.94360 3.416620  -4.537881      5.141194 
1 1 1 29 3  11 o 23.71323 1.632016  5.747840       0.7726105 5.712705       1.059983  5.787663       1.128506  23.65096 2.240887  23.77551 2.373254  -0.1245556     3.264033 
1 1 1 29 3  12 o 22.77508 1.887864  5.395709       0.8535982 5.463930       1.289936  5.342563       1.138531  22.84936 2.822696  22.70079 2.507690  0.1485672      3.775728 
1 1 1 29 3  13 o 9.292887 2.833931  0.1918585      0.9641678 -0.8811639E-01 1.416999  0.4332365      1.315706  9.003365 3.982958  9.582409 4.032457  -0.5790443     5.667862 
1 1 1 29 3  14 o 18.77600 3.316478  3.833774       1.157169  6.350289       2.205296  2.877633       1.359340  22.22339 5.071599  15.32861 4.274926  6.894780       6.632956 
1 1 1 29 4  0  o 6.170749 4.022956  -0.2419587E-01 1.167596  -0.2419587E-01 1.167596  -0.2419587E-01 1.167596  6.170749 4.022956  6.170749 4.022956  0.000000       0.000000 
1 1 1 29 4  1  o 18.16652 1.890043  3.289691       0.6570094 2.492428       0.8634356 4.386191       1.012590  15.46376 2.898867  20.86927 2.426031  -5.405509      3.780087 
1 1 1 29 4  2  o 9.805155 2.550880  0.7592413      0.6806823 1.139004       0.8608266 0.1256141      1.111928  10.76518 3.497834  8.845129 3.713907  1.920052       5.101759 
1 1 1 29 4  3  o 9.232893 2.663430  0.3291012      0.7704211 0.2636720      1.017118  0.4171676      1.180022  8.785632 3.608872  9.680155 3.918097  -0.8945227     5.326860 
1 1 1 29 4  4  o 34.36642 1.385045  11.88318       0.9354340 11.89508       1.215514  11.86588       1.464931  34.40644 1.766405  34.32640 2.133826  0.8004379E-01  2.770090 
1 1 1 29 4  5  o 18.95201 2.183684  3.621628       0.7884945 2.587849       1.037098  5.037797       1.213845  15.61727 3.414357  22.28675 2.723244  -6.669473      4.367367 
1 1 1 29 4  6  o 10.79129 2.649618  0.4923874      0.7981812 -0.6052130     1.023780  2.193648       1.274588  7.166203 3.258903  14.41638 4.178690  -7.250177      5.299236 
1 1 1 29 4  7  o 15.78716 2.380964  2.857294       0.7293187 3.654182       0.9311216 1.592319       1.173136  19.00281 2.449958  12.57152 4.083341  6.431285       4.761929 
1 1 1 29 4  8  o 10.39602 2.873191  0.6452306      0.8328822 0.4181488      1.029496  1.075428       1.416992  9.114665 3.671837  11.67738 4.420239  -2.562719      5.746382 
1 1 1 29 4  9  o 10.39643 2.893925  0.7567454      0.8615287 1.034675       1.022781  0.7782844E-01  1.598540  10.61319 3.795156  10.17968 4.369898  0.4335127      5.787851 
1 1 1 29 4  10 o 22.29603 2.220038  4.534172       0.8691731 3.938121       0.9881790 6.571366       1.826882  19.60248 2.520546  24.98958 3.655288  -5.387102      4.440077 
1 1 1 29 4  11 o 7.495636 2.420506  -0.6501048     0.8097183 -0.7581530     1.159555  -0.5472763     1.131200  7.403145 3.402042  7.588128 3.444055  -0.1849823     4.841012 
1 1 1 29 4  12 o 20.75848 2.146403  4.674125       0.8496860 3.830571       1.240798  5.418995       1.165965  18.67719 3.451519  22.83976 2.552489  -4.162567      4.292806 
1 1 1 29 4  13 o 13.00699 2.910921  1.619069       0.9857008 3.414050       1.452192  0.8554236E-01  1.342270  16.95711 4.279197  9.056879 3.947443  7.900229       5.821841 
1 1 1 29 4  14 o 12.78033 3.780896  1.421077       1.554775  0.8503055      1.924841  2.492562       2.637283  11.26297 4.813714  14.29769 5.831711  -3.034725      7.561792 
1 1 1 29 5  0  o 9.236231 4.304657  1.262187       0.8786339 1.262187       0.8786339 1.262187       0.8786339 9.236231 4.304657  9.236231 4.304657  0.000000       0.000000 
1 1 1 29 5  1  f 23.61311 1.436259  5.605610       0.6778482 5.374674       0.9588463 5.836329       0.9583982 23.12431 2.073243  24.10191 1.988221  -0.9775944     2.872518 
1 1 1 29 5  2  o 20.93111 2.019815  4.388133       0.8420638 4.017240       1.131086  4.849288       1.261232  19.94833 2.835040  21.91389 2.877700  -1.965561      4.039630 
1 1 1 29 5  3  o 25.52659 1.620339  6.399881       0.7898359 6.049091       0.9692988 7.093062       1.362566  24.53315 1.975488  26.52003 2.568938  -1.986872      3.240678 
1 1 1 29 5  4  o 30.45722 1.367409  9.392775       0.7777085 9.501031       0.9469162 9.168400       1.363236  30.76312 1.539044  30.15131 2.260657  0.6118069      2.734818 
1 1 1 29 5  5  o 31.47772 1.427200  10.04483       0.8929083 10.81777       1.230113  9.184013       1.298159  32.78172 1.876218  30.17373 2.151140  2.607985       2.854400 
1 1 1 29 5  6  o 18.38745 2.334276  3.370035       0.8168095 2.039532       1.058616  5.327477       1.284030  13.86246 3.734164  22.91245 2.802036  -9.049991      4.668553 
1 1 1 29 5  7  o 31.94749 1.491510  9.950096       0.8924836 9.353952       1.072359  11.29364       1.609869  30.48755 1.758683  33.40744 2.409448  -2.919884      2.983019 
1 1 1 29 5  8  f 18.81914 2.891493  3.803496       1.044983  3.789948       1.362920  3.822819       1.627758  18.86013 3.746336  18.77816 4.405439  0.8197021E-01  5.782986 
1 1 1 29 5  9  o 11.62590 3.046966  0.5124102      0.8915060 -0.1679208     1.029964  2.544844       1.780206  7.853498 3.440068  15.39831 5.030104  -7.544812      6.093933 
1 1 1 29 5  10 o 8.877709 2.585337  0.2175654      0.7714689 0.7653622      1.073658  -0.3671593     1.109256  9.962850 3.825213  7.792570 3.479025  2.170280       5.170674 
1 1 1 29 5  11 o 10.71631 2.868079  0.8445146      0.9455717 1.680279       1.102751  -1.476506      1.837702  12.53834 3.947144  8.894288 4.162158  3.644051       5.736157 
1 1 1 29 5  12 o 11.79626 2.904466  1.423285       0.8604367 0.9423776      1.235323  1.876453       1.199165  10.59977 4.095636  12.99275 4.119399  -2.392980      5.808931 
1 1 1 29 5  13 o 25.24642 2.246705  6.943650       1.113613  6.635480       1.718664  7.166663       1.462048  24.55454 3.499687  25.93830 2.818319  -1.383764      4.493410 
1 1 1 29 5  14 o 14.06095 3.879606  2.478144       1.536839  2.680066       1.816173  1.968952       2.884071  14.41543 5.067021  13.70647 5.876279  0.7089577      7.759212 
1 1 1 29 6  0  f 50.81667 1.366370  25.90771       1.386466  25.90771       1.386466  25.90771       1.386466  50.81667 1.366370  50.81667 1.366370  0.000000       0.000000 
1 1 1 29 6  1  o 26.77722 1.432376  6.874133       0.7452178 5.891421       0.9286700 8.651361       1.248878  24.21969 1.917180  29.33474 2.128667  -5.115049      2.864752 
1 1 1 29 6  2  o 33.89799 1.288896  11.66213       0.8059961 11.86886       0.9728125 11.20956       1.439389  34.40945 1.413583  33.38654 2.155643  1.022919       2.577793 
1 1 1 29 6  3  o 20.76972 1.753073  4.486859       0.6928532 4.868738       0.8790208 3.860410       1.125847  22.00416 1.997397  19.53528 2.881573  2.468880       3.506146 
1 1 1 29 6  4  o 22.22481 3.116834  9.309799       0.9584098 10.08608       0.9854506 -4.255688      4.119497  31.68940 1.554858  12.76021 6.036642  18.92919       6.233669 
1 1 1 29 6  5  o 13.36548 2.804334  1.803144       0.7894884 1.539004       1.006832  2.224836       1.272147  12.22574 3.756254  14.50523 4.165058  -2.279487      5.608668 
1 1 1 29 6  6  f 12.55884 2.850150  1.603043       0.8059824 1.712081       1.039848  1.438957       1.275606  12.80641 3.794098  12.31127 4.254203  0.4951324      5.700300 
1 1 1 29 6  7  o 12.12069 2.908381  1.416325       0.8529845 1.765511       1.179025  1.032847       1.235565  13.06154 4.075318  11.17984 4.150482  1.881698       5.816762 
1 1 1 29 6  8  o 14.32905 2.893627  1.913422       0.8186135 1.440044       0.9713526 3.073723       1.520752  11.82514 3.700935  16.83296 4.449202  -5.007821      5.787255 
1 1 1 29 6  9  f 16.55265 3.034760  2.551242       0.8936648 2.080882       1.016404  4.153553       1.875964  13.85881 3.625563  19.24650 4.867685  -5.387698      6.069520 
1 1 1 29 6  10 o 13.88091 2.708004  2.098389       0.7777545 2.359365       1.126623  1.860774       1.075013  14.65909 3.808815  13.10273 3.850466  1.556362       5.416009 
1 1 1 29 6  11 o 12.37773 2.872072  1.608584       0.8202070 1.634585       1.185585  1.584717       1.135906  12.47383 4.104951  12.28164 4.018028  0.1921873      5.744143 
1 1 1 29 6  12 o 32.33092 2.531740  11.34931       1.620183  10.74745       2.424822  11.83472       2.177629  31.35292 3.866979  33.30891 3.268838  -1.955988      5.063480 
1 1 1 29 6  13 o 11.41209 3.479170  0.6807767      1.441709  1.363254       1.689908  -1.144273      2.763479  11.95868 4.746397  10.86550 5.088242  1.093181       6.958339 
1 1 1 29 6  14 o 9.231913 3.119903  -1.726690      1.607704  -1.310316      2.046121  -2.398522      2.599082  9.046443 4.269477  9.417382 4.550466  -0.3709393     6.239806 
1 1 1 29 7  0  o 4.850294 3.259305  -0.2802416     0.8651204 -0.2802416     0.8651204 -0.2802416     0.8651204 4.850294 3.259305  4.850294 3.259305  0.000000       0.000000 
1 1 1 29 7  1  o 18.93918 1.991736  3.628819       0.7475996 3.563733       1.130435  3.679414       0.9966823 18.77511 3.010463  19.10325 2.608672  -0.3281403     3.983473 
1 1 1 29 7  2  o 11.21041 2.584126  1.274434       0.6724952 1.577976       0.8093958 0.5977657      1.208480  12.25975 3.248387  10.16107 4.019804  2.098677       5.168252 
1 1 1 29 7  3  o 9.718818 2.233013  0.4647140      0.7040975 1.862777       0.8765511 -2.077925      1.182106  13.27682 3.309060  6.160815 2.999253  7.116005       4.466027 
1 1 1 29 7  4  f 38.93983 1.279414  15.61855       0.9333441 16.36616       1.151490  14.18654       1.593648  40.37652 1.425941  37.50315 2.124686  2.873371       2.558827 
1 1 1 29 7  5  o 22.17832 1.993083  5.163957       0.8513342 5.954765       1.125028  4.104361       1.302260  24.28588 2.316218  20.07076 3.244173  4.215117       3.986166 
1 1 1 29 7  6  o 8.329172 2.474968  -0.8085226     0.8048040 -2.218673      1.073390  1.002077       1.216287  5.579072 2.748102  11.07927 4.117013  -5.500199      4.949935 
1 1 1 29 7  7  o 43.81239 1.284246  19.51711       1.043610  19.83047       1.264882  18.84898       1.846973  44.43046 1.423440  43.19432 2.137981  1.236141       2.568491 
1 1 1 29 7  8  o 32.76323 3.805345  10.73711       1.053890  10.63225       1.080397  12.79583       4.787092  32.49405 1.662453  33.03241 7.426900  -0.5383644     7.610689 
1 1 1 29 7  9  o 29.18025 1.946531  9.814066       0.9731658 11.45081       1.181285  6.357023       1.716789  33.65968 1.754748  24.70082 3.475167  8.958851       3.893061 
1 1 1 29 7  10 o 9.823686 2.845481  -0.6524618     0.9583223 -1.881347      1.175321  1.785105       1.655308  6.221581 3.017044  13.42579 4.825402  -7.204210      5.690963 
1 1 1 29 7  11 o 8.723253 2.634891  0.8817932E-01  0.8139268 0.2036374      1.183486  -0.1544040E-01 1.121172  9.033199 3.814005  8.413306 3.636478  0.6198931      5.269783 
1 1 1 29 7  12 o 15.10009 2.856035  2.731759       0.9325056 1.497686       1.462914  3.576360       1.210248  12.22708 4.520809  17.97310 3.491424  -5.746023      5.712071 
1 1 1 29 7  13 o 22.77700 3.788653  6.569985       1.554098  6.254022       1.816214  7.433817       3.003057  22.98643 4.097880  22.56757 6.373613  0.4188595      7.577306 
1 1 1 29 7  14 o 17.36088 3.805731  4.440370       1.552313  5.176945       1.852817  2.705801       2.843281  20.20537 4.674218  14.51639 6.007165  5.688983       7.611462 
1 1 1 29 8  0  o 14.41226 3.633866  2.446907       0.9046653 2.446907       0.9046653 2.446907       0.9046653 14.41226 3.633866  14.41226 3.633866  0.000000       0.000000 
1 1 1 29 8  1  o 46.01528 1.116710  21.24722       0.9705704 21.25606       1.191062  21.22977       1.674458  46.05410 1.293112  45.97647 1.820995  0.7763290E-01  2.233419 
1 1 1 29 8  2  o 37.32375 1.186188  13.94221       0.8406680 13.84473       1.035573  14.13061       1.439626  37.15644 1.393531  37.49105 1.919959  -0.3346138     2.372377 
1 1 1 29 8  3  f 49.93393 1.159881  25.50397       1.081469  26.37986       1.324846  23.75473       1.872249  51.28655 1.291612  48.58130 1.926924  2.705246       2.319762 
1 1 1 29 8  4  o 28.45037 1.422917  8.172653       0.7752957 8.213228       0.9676372 8.099901       1.295696  28.58097 1.692800  28.31977 2.287617  0.2612019      2.845833 
1 1 1 29 8  5  o 23.35468 1.879774  5.723109       0.7837090 5.995569       0.9330584 5.070432       1.444130  24.40444 1.911657  22.30491 3.237247  2.099531       3.759548 
1 1 1 29 8  6  o 13.37144 2.452490  1.894285       0.6526148 1.901035       0.8406540 1.884047       1.035335  13.39366 3.181268  13.34922 3.733412  0.4443836E-01  4.904980 
1 1 1 29 8  7  o 16.77957 4.225998  2.501701       0.9845454 2.564189       1.003501  0.8943407      5.089488  15.53046 3.327055  18.02869 7.769617  -2.498227      8.451996 
1 1 1 29 8  8  o 19.45315 2.445685  4.138395       0.8097252 4.326313       0.9486799 3.634136       1.554037  20.65046 2.296995  18.25584 4.318486  2.394619       4.891371 
1 1 1 29 8  9  o 25.42428 1.876007  6.288671       0.8983934 5.690441       1.079568  7.636043       1.620165  23.63790 2.283553  27.21066 2.977077  -3.572760      3.752013 
1 1 1 29 8  10 o 13.97260 3.010191  2.211834       0.9059445 2.511674       1.073104  1.467949       1.690245  15.15263 3.591239  12.79257 4.831978  2.360063       6.020383 
1 1 1 29 8  11 f 9.115656 2.738386  0.7302164E-01  0.9005662 -0.6547375     1.353174  0.6516410      1.206581  8.230077 3.743765  10.00124 3.997406  -1.771159      5.476772 
1 1 1 29 8  12 o 32.35195 2.025976  11.23937       1.283724  12.96905       1.755636  9.252061       1.881847  35.28404 2.487862  29.41986 3.198259  5.864182       4.051953 
1 1 1 29 8  13 o 13.50812 4.269058  1.548462       2.272116  1.377090       4.051968  1.627062       2.744138  13.89222 6.373752  13.12401 5.681083  0.7682066      8.538116 
1 1 1 29 8  14 o 9.580837 3.112195  -0.4822726     1.374448  0.2714356      1.705829  -1.877174      2.320628  9.973346 4.396439  9.188330 4.406172  0.7850161      6.224389 
1 1 1 29 9  0  o 29.83718 1.762161  9.014816       1.043929  9.014816       1.043929  9.014816       1.043929  29.83718 1.762161  29.83718 1.762161  0.000000       0.000000 
1 1 1 29 9  1  o 42.33458 1.222081  17.65135       0.9371094 17.19488       1.104054  18.82773       1.772377  41.41231 1.333002  43.25684 2.048666  -1.844532      2.444162 
1 1 1 29 9  2  o 19.08869 1.763238  3.408822       0.6473950 2.531599       0.8023442 5.045523       1.095949  15.82662 2.534793  22.35075 2.451705  -6.524127      3.526476 
1 1 1 29 9  3  o 38.53063 2.615261  15.13239       1.034639  15.11589       1.073957  15.34538       3.859116  38.80814 1.383675  38.25311 5.044186  0.5550308      5.230522 
1 1 1 29 9  4  o 34.58812 2.897077  11.72724       0.9510484 11.64645       0.9800028 13.03412       3.941630  34.06301 1.438515  35.11322 5.612743  -1.050205      5.794153 
1 1 1 29 9  5  o 25.34289 4.041621  5.095319       1.451185  4.371909       1.546047  10.45351       4.207646  20.29010 3.950822  30.39568 7.051936  -10.10558      8.083241 
1 1 1 29 9  6  o 21.16979 4.109754  3.827149       0.8923460 3.738367       0.9116628 5.855849       4.357941  19.22618 2.370889  23.11341 7.870145  -3.887230      8.219507 
1 1 1 29 9  7  o 19.12670 2.324822  3.488400       0.7952285 3.061298       0.9311135 4.639774       1.528780  17.35434 2.682654  20.89906 3.797705  -3.544725      4.649645 
1 1 1 29 9  8  o 13.30024 2.920506  1.707163       0.7908762 1.459047       0.9306797 2.351976       1.500338  11.79587 3.608810  14.80461 4.592812  -3.008737      5.841012 
1 1 1 29 9  9  o 7.774368 2.574725  -1.230094      0.9882230 -1.064410      1.270076  -1.484300      1.573195  7.464313 3.480214  8.084424 3.795385  -0.6201110     5.149450 
1 1 1 29 9  10 o 7.455049 2.528587  -1.710941      0.9310694 -1.962463      1.097775  -1.066266      1.757501  5.831681 2.848270  9.078417 4.178800  -3.246736      5.057174 
1 1 1 29 9  11 o 9.625610 2.781843  0.4928174      0.8531314 -0.1075276     1.425116  0.8281280      1.065059  9.226047 4.043862  10.02518 3.821229  -0.7991285     5.563687 
1 1 1 29 9  12 o 17.80347 4.463788  3.907537       1.760386  4.538729       3.916329  3.747712       1.970697  18.23232 7.228983  17.37463 5.238645  0.8576946      8.927575 
1 1 1 29 9  13 o 8.913157 3.002347  -0.9203588     1.144122  -0.9026672     1.270297  -0.9963786     2.633200  7.328829 3.435215  10.49748 4.925002  -3.168654      6.004693 
1 1 1 29 10 0  o 56.86546 1.323168  32.43640       1.503041  32.43640       1.503041  32.43640       1.503041  56.86546 1.323168  56.86546 1.323168  0.000000       0.000000 
1 1 1 29 10 1  o 8.091501 2.453702  -0.1282416     0.6654230 -0.3538654     0.8003812 0.3767748      1.197449  6.566222 2.942733  9.616779 3.927205  -3.050557      4.907404 
1 1 1 29 10 2  o 21.14031 1.837317  4.702656       0.6875359 4.932379       0.8147634 4.134514       1.281322  22.13838 1.840161  20.14225 3.180682  1.996128       3.674633 
1 1 1 29 10 3  o 23.66877 1.602314  5.117176       0.6985887 4.381456       0.8181337 7.097416       1.342230  20.85643 1.961347  26.48112 2.534315  -5.624687      3.204627 
1 1 1 29 10 4  o 22.19999 1.783228  4.828175       0.7323667 4.589105       0.8723825 5.398861       1.347856  21.34180 2.043835  23.05818 2.922728  -1.716373      3.566455 
1 1 1 29 10 5  f 14.44662 2.534383  2.163281       0.6899808 2.073059       0.8316638 2.362510       1.235860  14.00592 3.053665  14.88733 4.045680  -0.8814135     5.068767 
1 1 1 29 10 6  o 27.17086 1.570403  7.290571       0.8005809 6.985514       0.9669812 7.955327       1.427443  26.33372 1.836014  28.00800 2.548278  -1.674282      3.140806 
1 1 1 29 10 7  o 15.55079 2.632254  2.316718       0.7386589 1.960358       0.8599403 3.319585       1.442598  13.57266 3.213579  17.52893 4.169886  -3.956277      5.264508 
1 1 1 29 10 8  o 32.82866 1.520742  10.84623       0.9492158 10.62999       1.168031  11.26678       1.628901  32.42659 1.801039  33.23074 2.450895  -0.8041496     3.041485 
1 1 1 29 10 9  o 20.24554 2.480400  4.241151       0.9205841 4.024536       1.115034  4.704931       1.631546  19.75941 2.821528  20.73168 4.080259  -0.9722729     4.960800 
1 1 1 29 10 10 o 12.54932 3.443138  1.250391       1.195481  1.067856       1.488822  1.581694       2.005777  11.58905 4.492466  13.50959 5.219056  -1.920536      6.886276 
1 1 1 29 10 11 o 19.98650 3.252082  4.604158       1.253839  4.625235       1.616793  4.572357       1.986012  20.28139 4.129230  19.69162 5.025296  0.5897732      6.504164 
1 1 1 29 10 12 o 13.35193 3.326571  2.008584       1.083334  1.913844       1.374146  2.164164       1.760940  12.95981 4.419351  13.74406 4.973294  -0.7842531     6.653143 
1 1 1 29 10 13 o 18.83493 4.385949  4.315265       1.622873  4.315265       1.622873  ?              ?         18.83493 4.385949  ?        ?         ?              ?        
1 1 1 29 11 0  o 4.946999 3.298401  -0.1859433     0.8494710 -0.1859433     0.8494710 -0.1859433     0.8494710 4.946999 3.298401  4.946999 3.298401  0.000000       0.000000 
1 1 1 29 11 1  o 16.38071 2.291790  2.742294       0.6727447 2.676204       0.7960572 2.907441       1.258373  16.26575 2.447034  16.49566 3.875722  -0.2299080     4.583580 
1 1 1 29 11 2  o 7.554310 2.365679  -0.4868956     0.6376632 -0.7805476     0.7475467 0.2975593      1.221816  5.582340 2.619931  9.526279 3.939760  -3.943939      4.731358 
1 1 1 29 11 3  o 11.02483 2.677763  0.9546284      0.6558015 0.6703236      0.7676934 1.722298       1.261488  8.979483 3.280316  13.07018 4.233341  -4.090701      5.355525 
1 1 1 29 11 4  o 28.39809 1.473173  7.989533       0.7730805 7.770113       0.9242166 8.500745       1.410702  27.80225 1.662125  28.99393 2.432755  -1.191673      2.946346 
1 1 1 29 11 5  o 35.63312 1.363511  12.50285       0.8958012 12.07220       1.067307  13.52925       1.647743  34.66489 1.539464  36.60135 2.250932  -1.936462      2.727021 
1 1 1 29 11 6  o 33.88880 1.409000  11.52383       0.8809668 11.42166       1.056493  11.75698       1.596024  33.70164 1.567420  34.07596 2.341862  -0.3743134     2.818000 
1 1 1 29 11 7  o 14.13314 3.831554  1.706622       0.9250294 1.835383       0.9473299 -0.9320822     4.288489  13.11487 3.532284  15.15140 6.800456  -2.036530      7.663108 
1 1 1 29 11 8  o 29.30340 1.739585  8.893816       0.9382160 9.107764       1.133583  8.428535       1.671693  29.99430 1.889664  28.61249 2.921264  1.381817       3.479169 
1 1 1 29 11 9  o 11.65409 3.062623  0.8914921      0.9134820 0.3477047      1.094932  2.136631       1.656844  9.066175 3.737647  14.24200 4.852694  -5.175822      6.125246 
1 1 1 29 11 10 o 10.87847 3.160681  0.5822096      1.120886  1.054469       1.455372  -0.1063428     1.757326  11.49019 4.444275  10.26675 4.495336  1.223439       6.321362 
1 1 1 29 11 11 o 11.96039 3.429905  1.053041       1.267626  1.229877       1.629614  0.7820987      2.017141  11.97958 4.688486  11.94121 5.007503  0.3836918E-01  6.859810 
1 1 1 29 11 12 o 13.28488 3.763608  1.696762       1.346861  1.663909       1.525249  1.813084       2.869994  12.46354 4.614544  14.10623 5.946845  -1.642695      7.527216 
1 1 1 29 11 13 o 14.85489 3.854470  1.929271       1.444287  0.6420835      1.701594  5.246339       2.731570  10.65577 4.539176  19.05401 6.230861  -8.398237      7.708939 
1 1 1 29 12 0  o 12.22845 4.238925  1.971383       0.9335682 1.971383       0.9335682 1.971383       0.9335682 12.22845 4.238925  12.22845 4.238925  0.000000       0.000000 
1 1 1 29 12 1  o 9.716924 2.643859  0.6419683      0.6806164 0.5839998      0.8171842 0.7732471      1.229763  8.865837 3.356541  10.56801 4.085778  -1.702173      5.287717 
1 1 1 29 12 2  o 40.75647 1.338374  16.65570       1.085476  16.13328       1.454299  17.31283       1.631051  40.04795 1.815697  41.46499 1.966781  -1.417046      2.676748 
1 1 1 29 12 3  o 14.36931 2.454830  2.313081       0.6745392 2.603864       0.7985511 1.588826       1.260270  16.04478 2.488507  12.69383 4.232267  3.350948       4.909659 
1 1 1 29 12 4  o 25.46020 1.475902  6.800400       0.6592258 7.120525       0.7766650 5.975401       1.246811  26.62971 1.458268  24.29069 2.566438  2.339020       2.951805 
1 1 1 29 12 5  o 34.28225 1.413576  12.21805       0.9109222 13.05237       1.134689  10.70561       1.527736  36.03388 1.574476  32.53062 2.348152  3.503262       2.827152 
1 1 1 29 12 6  o 28.32071 1.602043  7.827636       0.7654145 7.591193       0.8674751 8.658832       1.626471  27.47387 1.578728  29.16755 2.788151  -1.693682      3.204086 
1 1 1 29 12 7  o 25.61975 1.786128  6.671016       0.8527774 6.643336       1.033037  6.730232       1.510959  25.62212 2.015909  25.61738 2.949090  0.4743576E-02  3.572257 
1 1 1 29 12 8  o 20.73073 2.589987  5.378445       0.8996423 6.477398       1.081502  2.909751       1.620956  25.24678 2.141861  16.21469 4.716413  9.032085       5.179974 
1 1 1 29 12 9  o 16.79203 4.066125  3.468709       1.592191  -6.235496      6.002270  4.203235       1.651350  14.18203 6.863481  19.40203 4.361894  -5.220000      8.132250 
1 1 1 29 12 10 o 10.47553 3.154705  0.2430676      1.169622  0.6482006      1.514721  -0.3552167     1.840720  10.80869 4.415940  10.14237 4.506453  0.6663294      6.309409 
1 1 1 29 12 11 o 13.59798 3.537462  1.953720       1.269446  2.184666       1.675533  1.642522       1.944984  14.01417 4.872506  13.18178 5.129642  0.8323898      7.074923 
1 1 1 29 12 12 o 13.61312 3.297688  2.153001       1.168731  3.041918       1.519937  0.8671455      1.828062  15.83955 4.554117  11.38669 4.770641  4.452852       6.595376 
1 1 1 29 12 13 o 9.985857 3.263978  -0.5257964     1.449075  -0.5777543     1.767922  -0.4194310     2.529516  9.130808 4.197972  10.84091 4.999125  -1.710099      6.527956 
1 1 1 29 13 0  o 16.27756 3.342188  2.978462       0.9618966 2.978462       0.9618966 2.978462       0.9618966 16.27756 3.342188  16.27756 3.342188  0.000000       0.000000 
1 1 1 29 13 1  f 55.88532 1.113598  31.93655       1.190089  33.46532       1.500299  29.34221       1.954438  57.76142 1.298703  54.00922 1.809356  3.752197       2.227196 
1 1 1 29 13 2  o 40.90726 1.223605  16.87752       0.8846507 16.93562       1.033815  16.71863       1.709644  41.09252 1.257911  40.72199 2.099166  0.3705254      2.447210 
1 1 1 29 13 3  o 22.22661 1.642165  4.957121       0.6798082 4.897667       0.8211209 5.086666       1.212056  22.05712 1.861351  22.39610 2.705955  -0.3389740     3.284330 
1 1 1 29 13 4  o 36.54047 1.244292  13.59800       0.8162263 13.81457       0.9660144 13.05752       1.526063  37.10572 1.301706  35.97522 2.120992  1.130501       2.488583 
1 1 1 29 13 5  o 10.57576 2.607586  0.8768299      0.6041002 0.6712356      0.6942869 1.517570       1.225673  8.746072 3.126919  12.40545 4.173775  -3.659378      5.215172 
1 1 1 29 13 6  o 55.58410 1.272706  30.06827       1.141535  29.35809       1.273356  32.97535       2.576306  54.09297 1.177007  57.07523 2.256939  -2.982262      2.545411 
1 1 1 29 13 7  o 30.74300 1.592211  9.745152       0.9042074 9.974283       1.095186  9.254542       1.602559  31.42193 1.742710  30.06407 2.665240  1.357859       3.184422 
1 1 1 29 13 8  o 7.368841 2.455119  -1.323637      0.9361532 -0.8187414     1.187942  -2.150979      1.520678  7.453707 3.432873  7.283975 3.510814  0.1697326      4.910238 
1 1 1 29 13 9  o 11.50099 3.167278  0.7975371      1.139446  1.865461       1.534799  -0.5138853     1.700797  13.44642 4.664513  9.555555 4.285898  3.890869       6.334556 
1 1 1 29 13 10 o 12.13523 3.309345  1.259677       1.102684  1.307811       1.368183  1.170460       1.862683  11.82897 4.372311  12.44149 4.968899  -0.6125202     6.618690 
1 1 1 29 13 11 o 11.48087 3.357048  0.8472011      1.236145  0.7388267      1.606795  1.004358       1.934925  10.94134 4.521072  12.02040 4.963768  -1.079055      6.714096 
1 1 1 29 13 12 o 10.45869 3.198724  0.3090744      1.208555  -0.3436916     1.543262  1.344230       1.943407  8.849728 4.018275  12.06766 4.978031  -3.217930      6.397447 
1 1 1 29 13 13 o 11.09062 3.468565  0.5493333      1.473518  0.7605181      1.805397  0.1279640      2.550192  10.86873 4.654130  11.31251 5.144204  -0.4437809     6.937129 
1 1 1 29 14 0  o 9.980336 4.303843  1.440086       0.8769979 1.440086       0.8769979 1.440086       0.8769979 9.980336 4.303843  9.980336 4.303843  0.000000       0.000000 
1 1 1 29 14 1  o 15.71423 2.843995  2.639009       0.8984607 2.501546       1.254860  2.783600       1.286979  15.30269 4.040128  16.12576 4.003822  -0.8230724     5.687989 
1 1 1 29 14 2  o 27.04368 1.484996  7.311889       0.7108066 7.239218       0.8287302 7.514130       1.382513  26.84415 1.543595  27.24320 2.537355  -0.3990498     2.969993 
1 1 1 29 14 3  o 19.28558 2.001091  3.796891       0.6381937 3.763485       0.7313944 3.903481       1.306470  19.33220 1.891648  19.23896 3.526914  0.9323502E-01  4.002182 
1 1 1 29 14 4  o 11.68556 2.490905  1.486480       0.6654789 1.944708       0.8097567 0.5330505      1.168042  13.54554 3.060837  9.825588 3.930611  3.719949       4.981810 
1 1 1 29 14 5  o 19.09282 2.138535  3.954625       0.6309781 4.078135       0.7112929 3.498489       1.366926  20.12257 1.767401  18.06307 3.894819  2.059496       4.277069 
1 1 1 29 14 6  o 28.41806 1.697782  8.583279       0.7720877 8.863406       0.8717860 7.564377       1.662641  29.68295 1.468496  27.15318 3.061596  2.529776       3.395563 
1 1 1 29 14 7  o 28.15124 1.712351  7.425977       0.9064310 6.292202       1.080899  10.11262       1.663898  24.88163 2.172083  31.42085 2.647761  -6.539223      3.424702 
1 1 1 29 14 8  f 16.21543 3.171887  2.827485       1.115572  1.656867       1.515179  4.213276       1.648562  12.96835 4.621044  19.46250 4.346195  -6.494149      6.343773 
1 1 1 29 14 9  o 12.37896 3.187001  1.125488       1.181395  2.582482       1.565548  -0.8015661     1.800464  15.24971 4.683632  9.508205 4.323366  5.741504       6.374002 
1 1 1 29 14 10 o 14.78550 4.426143  1.674039       1.784944  0.1964308      5.010349  1.888830       1.910277  15.82694 7.200659  13.74405 5.149125  2.082890       8.852286 
1 1 1 29 14 11 o 9.281763 2.952828  -0.6661333     1.148073  -1.526751      1.486460  0.6062923      1.807441  7.534034 3.591991  11.02949 4.687683  -3.495460      5.905655 
1 1 1 29 14 12 o 14.83514 3.343415  2.856220       1.186973  3.713228       1.576321  1.733940       1.803861  17.16787 4.526111  12.50242 4.922195  4.665448       6.686830 
1 1 1 29 14 13 o 9.475921 3.183383  -1.310290      1.549227  -1.285171      1.892463  -1.361324      2.697495  8.680737 4.099581  10.27110 4.871256  -1.590368      6.366765 
1 1 1 29 15 0  o 18.39707 2.425241  3.576403       0.8678389 3.576403       0.8678389 3.576403       0.8678389 18.39707 2.425241  18.39707 2.425241  0.000000       0.000000 
1 1 1 29 15 1  o 55.23878 1.152268  30.67947       1.176223  30.69487       1.415362  30.64512       2.114702  55.31538 1.279356  55.16220 1.916803  0.1531792      2.304536 
1 1 1 29 15 2  o 32.46232 1.354513  10.62952       0.7819539 10.64752       0.9167789 10.58147       1.497952  32.56670 1.407541  32.35794 2.314660  0.2087555      2.709026 
1 1 1 29 15 3  o 26.60141 1.590825  7.151832       0.7657743 7.149162       0.9074542 7.158437       1.427229  26.65443 1.702258  26.54840 2.687975  0.1060333      3.181649 
1 1 1 29 15 4  o 27.25213 1.540455  7.532757       0.7107196 7.555677       0.8131210 7.458562       1.462954  27.41877 1.482782  27.08549 2.700624  0.3332787      3.080910 
1 1 1 29 15 5  o 10.17454 2.623895  0.9161152      0.6712678 1.109952       0.7902961 0.4140507      1.271896  10.47562 3.346509  9.873458 4.042298  0.6021585      5.247789 
1 1 1 29 15 6  o 11.98998 2.683562  1.562032       0.7597294 2.037217       0.9092003 0.4625562      1.382997  13.75554 3.334709  10.22442 4.205441  3.531116       5.367124 
1 1 1 29 15 7  o 18.87281 2.698426  3.812724       0.9670300 3.592567       1.241979  4.151694       1.541095  18.27512 3.523753  19.47049 4.087685  -1.195366      5.396852 
1 1 1 29 15 8  o 21.77527 2.705883  5.184822       1.133276  4.436090       1.674864  5.817103       1.539116  19.95590 4.318485  23.59463 3.261580  -3.638731      5.411766 
1 1 1 29 15 9  o 9.323793 2.969743  -0.5508664     1.156392  -0.4175005     1.517482  -0.7355797     1.785872  9.118029 4.070008  9.529559 4.325797  -0.4115305     5.939485 
1 1 1 29 15 10 o 18.54175 3.274173  4.040825       1.207760  4.266751       1.611550  3.751338       1.824212  19.30609 4.286517  17.77740 4.950417  1.528688       6.548347 
1 1 1 29 15 11 o 14.99725 3.460992  2.750158       1.196377  2.941053       1.569180  2.485144       1.848886  15.56352 4.671001  14.43097 5.108387  1.132551       6.921985 
1 1 1 29 15 12 o 12.31388 3.448213  1.537856       1.261737  1.724551       1.663285  1.284807       1.936433  12.55285 4.778029  12.07491 4.973039  0.4779425      6.896425 
1 1 1 29 16 0  o 49.45887 1.340645  24.56101       1.323980  24.56101       1.323980  24.56101       1.323980  49.45887 1.340645  49.45887 1.340645  0.000000       0.000000 
1 1 1 29 16 1  o 21.73110 1.823355  4.510473       0.6884610 4.249937       0.7866747 5.362835       1.422894  20.53608 1.915348  22.92613 3.103215  -2.390055      3.646711 
1 1 1 29 16 2  o 39.42918 1.309064  15.59243       0.9787155 15.43820       1.203176  15.89410       1.682670  39.18890 1.535099  39.66945 2.120863  -0.4805565     2.618127 
1 1 1 29 16 3  f 18.79338 2.247802  4.079794       0.6461987 4.376565       0.7313608 3.023471       1.379811  20.84705 1.754111  16.73973 4.139269  4.107321       4.495604 
1 1 1 29 16 4  o 27.88251 1.599020  8.069148       0.7282099 8.225980       0.8248658 7.515125       1.550349  28.61096 1.441521  27.15406 2.854728  1.456898       3.198040 
1 1 1 29 16 5  o 13.98787 2.625565  2.141961       0.6634256 2.227641       0.7475447 1.824235       1.439539  14.55595 2.667262  13.41979 4.523281  1.136159       5.251129 
1 1 1 29 16 6  o 12.49428 3.116200  1.410436       0.9499429 1.042661       1.198725  2.031290       1.557482  11.00127 4.087350  13.98729 4.704932  -2.986020      6.232400 
1 1 1 29 16 7  o 17.08429 3.840830  3.418514       1.120589  3.678050       1.150023  -1.457863      4.984903  18.83660 3.052629  15.33197 7.049067  3.504633       7.681660 
1 1 1 29 16 8  o 9.183023 2.820471  -0.1911394E-01 0.9036942 -0.8883134E-01 1.095427  0.1294280      1.598959  8.198940 3.569807  10.16711 4.367689  -1.968166      5.640943 
1 1 1 29 16 9  o 35.54378 2.568404  13.03461       1.825816  13.03461       1.825816  ?              ?         35.54378 2.568404  ?        ?         ?              ?        
1 1 1 29 16 10 o 15.14832 3.954284  2.673631       1.529298  3.187223       1.677546  0.1470338      3.720775  16.40243 4.806744  13.89421 6.280180  2.508218       7.908568 
1 1 1 29 16 11 f 11.67593 3.642142  0.5319610      1.573858  -0.5670480     3.060765  0.9269944      1.835043  11.88367 5.487247  11.46819 4.790711  0.4154835      7.284285 
1 1 1 29 16 12 o 10.01937 3.146455  0.1142088      1.258203  0.6313586E-01  1.680955  0.1792791      1.897370  9.713501 4.312356  10.32523 4.583044  -0.6117325     6.292909 
1 1 1 29 17 0  o 13.17181 7.880439  2.261920       3.612384  2.261920       3.612384  2.261920       3.612384  13.17181 7.880439  13.17181 7.880439  0.000000       0.000000 
1 1 1 29 17 1  o 38.31705 1.348023  14.75866       1.005200  14.60954       1.278750  14.99983       1.626208  38.10003 1.678149  38.53407 2.110091  -0.4340477     2.696047 
1 1 1 29 17 2  o 12.29445 2.516710  1.747105       0.6415688 2.062384       0.7227321 0.5751479      1.393431  14.02460 2.672703  10.56430 4.265205  3.460299       5.033420 
1 1 1 29 17 3  o 39.57024 1.207195  15.80598       0.8420702 15.85170       0.9825597 15.67947       1.634171  39.74261 1.236154  39.39788 2.073933  0.3447304      2.414389 
1 1 1 29 17 4  o 39.53806 1.226653  15.38579       0.8211144 15.06531       0.9338485 16.47795       1.723925  38.73646 1.205387  40.33966 2.136761  -1.603199      2.453305 
1 1 1 29 17 5  o 11.69687 4.041344  -0.5839111     0.9552054 -0.5851920     0.9716498 -0.5470268     5.214025  6.911747 3.151635  16.48200 7.442918  -9.570250      8.082687 
1 1 1 29 17 6  o 12.14029 3.887252  0.5194217      1.024413  0.6534890      1.048517  -2.296286      4.805160  9.644575 3.763611  14.63599 6.802805  -4.991420      7.774505 
1 1 1 29 17 7  o 28.53165 1.899382  8.250009       1.002305  8.031841       1.200698  8.751481       1.820384  28.07288 2.138537  28.99043 3.139629  -0.9175491     3.798764 
1 1 1 29 17 8  o 11.07181 3.086774  0.8661125      0.9505856 0.7858613      1.149670  1.039543       1.690091  10.18974 3.948221  11.95388 4.745973  -1.764134      6.173549 
1 1 1 29 17 9  o 12.38713 3.327620  1.377940       1.171639  1.959480       1.573629  0.6545589      1.755075  13.52192 4.720028  11.25234 4.691861  2.269588       6.655240 
1 1 1 29 17 10 o 31.95601 2.935136  10.86278       1.875904  10.86278       1.875904  ?              ?         31.95601 2.935136  ?        ?         ?              ?        
1 1 1 29 17 11 o 11.51981 3.161509  0.8568541      1.199172  2.773887       1.714520  -0.9790390     1.677844  14.60842 4.936435  8.431203 3.951222  6.177220       6.323017 
1 1 1 29 17 12 o 12.50336 4.052412  0.8997430      1.759015  -0.7641333     5.251997  1.109967       1.866834  13.51743 6.517564  11.48928 4.817627  2.028143       8.104824 
1 1 1 29 18 0  o 13.06739 5.221197  2.416389       1.316356  2.416389       1.316356  2.416389       1.316356  13.06739 5.221197  13.06739 5.221197  0.000000       0.000000 
1 1 1 29 18 1  o 17.14324 2.262707  2.914463       0.6672465 2.756278       0.7690792 3.395966       1.341799  16.49730 2.330925  17.78919 3.878938  -1.291889      4.525414 
1 1 1 29 18 2  o 26.81979 1.377523  7.542985       0.6530045 7.904627       0.7727838 6.640013       1.221113  28.04982 1.377520  25.58977 2.385940  2.460047       2.755045 
1 1 1 29 18 3  o 22.99232 1.577967  5.256142       0.6211984 5.160831       0.7107653 5.564433       1.278311  22.63945 1.569749  23.34520 2.737846  -0.7057419     3.155933 
1 1 1 29 18 4  f 42.44745 1.239279  18.04134       0.8974631 17.89281       1.027390  18.51969       1.843759  42.19460 1.217442  42.70029 2.158954  -0.5056915     2.478557 
1 1 1 29 18 5  o 17.97283 2.653561  3.512056       0.9037319 3.673860       1.131055  3.226359       1.502941  18.87128 2.996763  17.07438 4.380063  1.796900       5.307122 
1 1 1 29 18 6  o 35.32054 1.594637  12.33299       1.092967  11.20668       1.364022  14.35327       1.826828  33.19774 2.054389  37.44333 2.439458  -4.245590      3.189274 
1 1 1 29 18 7  o 35.20177 1.746037  12.84681       1.153746  13.11913       1.416992  12.31115       1.987321  35.92294 1.972266  34.48061 2.881796  1.442329       3.492074 
1 1 1 29 18 8  o 24.22531 2.577034  6.409570       1.185431  7.027285       1.571393  5.593763       1.805861  25.96830 3.025599  22.48232 4.172550  3.485979       5.154068 
1 1 1 29 18 9  o 19.70985 3.162844  4.516247       1.219931  4.939633       1.698569  4.065181       1.753216  20.82678 4.225094  18.59291 4.707751  2.233868       6.325688 
1 1 1 29 18 10 o 13.06581 3.408364  1.781311       1.190423  1.131033       1.595726  2.597364       1.787590  11.46289 4.590617  14.66873 5.039247  -3.205837      6.816727 
1 1 1 29 18 11 o 15.28670 4.513567  1.509851       2.232430  6.527747       4.044757  -0.6883937     2.677131  19.59509 7.453167  10.97831 5.093080  8.616782       9.027135 
1 1 1 29 19 0  o 19.98466 3.766862  4.437757       1.354148  4.437757       1.354148  4.437757       1.354148  19.98466 3.766862  19.98466 3.766862  0.000000       0.000000 
1 1 1 29 19 1  o 16.58556 2.231751  2.650347       0.6556358 2.367054       0.7635563 3.445437       1.279178  15.25232 2.503082  17.91880 3.695595  -2.666483      4.463501 
1 1 1 29 19 2  o 9.850489 2.358743  1.002217       0.5850641 1.389825       0.6448740 -0.8013974     1.391074  11.42634 2.832440  8.274642 3.772527  3.151693       4.717485 
1 1 1 29 19 3  o 52.14761 1.225204  28.26621       1.091310  29.05626       1.261900  25.92231       2.173532  53.77792 1.173251  50.51731 2.151274  3.260612       2.450408 
1 1 1 29 19 4  o 11.02407 2.991651  0.9402119      0.9293769 1.164026       1.296986  0.7040075      1.332404  11.49931 4.255718  10.54883 4.205801  0.9504890      5.983302 
1 1 1 29 19 5  o 35.35124 1.473680  12.20715       1.000673  11.04084       1.229554  14.49506       1.722108  33.00762 1.862531  37.69487 2.284274  -4.687248      2.947360 
1 1 1 29 19 6  o 13.65204 3.166361  1.845454       0.9632504 1.444881       1.188209  2.613386       1.645182  11.95767 4.108398  15.34641 4.819175  -3.388740      6.332723 
1 1 1 29 19 7  o 39.45314 1.753839  15.97092       1.382707  15.10797       1.940068  16.86177       1.971190  38.35004 2.529422  40.55625 2.430192  -2.206215      3.507679 
1 1 1 29 19 8  o 31.56971 2.082868  10.37199       1.306422  12.14715       1.920498  8.843043       1.782346  34.13159 2.813373  29.00784 3.072181  5.123755       4.165737 
1 1 1 29 19 9  o 11.77843 3.258878  1.139209       1.146826  1.821122       1.615612  0.4466497      1.628173  13.07494 4.760453  10.48191 4.451878  2.593023       6.517755 
1 1 1 29 19 10 o 16.26665 3.299471  3.740891       1.503529  -1.941897      3.066927  5.538754       1.725047  10.80939 5.154999  21.72390 4.119712  -10.91451      6.598942 
1 1 1 29 19 11 o 14.56867 4.352792  2.251273       1.665244  3.000132       4.874840  2.152344       1.771827  15.74480 7.147070  13.39255 4.970571  2.352258       8.705584 
1 1 1 29 20 0  o 18.93517 3.455576  3.960300       1.185647  3.960300       1.185647  3.960300       1.185647  18.93517 3.455576  18.93517 3.455576  0.000000       0.000000 
1 1 1 29 20 1  o 38.96555 1.162826  15.35398       0.8262771 15.39882       0.9851435 15.24759       1.517398  39.13557 1.258629  38.79552 1.955636  0.3400497      2.325652 
1 1 1 29 20 2  f 32.09060 1.291498  10.42949       0.7045463 10.44125       0.8071750 10.39185       1.443799  32.22562 1.252381  31.95558 2.259072  0.2700386      2.582995 
1 1 1 29 20 3  o 34.03301 1.627964  11.66148       1.089016  11.09349       1.401091  12.52831       1.730862  33.04594 2.119914  35.02008 2.471241  -1.974140      3.255928 
1 1 1 29 20 4  o 19.19698 2.606119  3.970775       0.9619065 3.786675       1.299964  4.193547       1.429996  18.72649 3.599343  19.66747 3.769902  -0.9409847     5.212239 
1 1 1 29 20 5  o 26.98613 1.920940  7.303711       1.000996  6.769916       1.243320  8.287173       1.687619  25.70665 2.418286  28.26561 2.985287  -2.558960      3.841880 
1 1 1 29 20 6  o 22.67118 2.285419  5.040268       1.003924  3.987246       1.249885  6.954770       1.685308  19.54843 3.196892  25.79393 3.266870  -6.245495      4.570838 
1 1 1 29 20 7  o 14.17839 3.311253  2.130250       1.134572  1.288714       1.614491  2.951328       1.594745  12.22724 4.691855  16.12953 4.673766  -3.902292      6.622506 
1 1 1 29 20 8  o 25.20983 2.461232  6.797092       1.238364  7.366616       1.818191  6.304283       1.691307  26.19595 3.470368  24.22371 3.491016  1.972240       4.922463 
1 1 1 29 20 9  o 11.21898 3.431284  0.5654647      1.389856  -2.032689      2.966028  1.296477       1.573277  10.69150 5.088293  11.74646 4.604793  -1.054956      6.862568 
1 1 1 29 20 10 o 12.72694 3.470107  1.539991       1.567560  -3.779001      3.141612  3.303243       1.808818  9.662214 4.745071  15.79167 5.064669  -6.129458      6.940214 
1 1 1 29 20 11 o 14.78830 4.699444  1.321915       2.318052  6.926984       5.189563  -0.7514323E-01 2.590882  18.40031 7.885369  11.17629 5.114689  7.224014       9.398888 
1 1 1 29 21 0  o 23.60069 3.033445  5.927371       1.393857  5.927371       1.393857  5.927371       1.393857  23.60069 3.033445  23.60069 3.033445  0.000000       0.000000 
1 1 1 29 21 1  o 7.782333 2.361945  0.6230508E-01  0.6168911 0.1699659      0.7331510 -0.1987293     1.141599  7.343799 3.045395  8.220868 3.611192  -0.8770690     4.723890 
1 1 1 29 21 2  o 11.68479 2.869491  1.340063       0.8219694 1.415573       1.132928  1.256139       1.194386  11.85331 4.012761  11.51628 4.102884  0.3370275      5.738981 
1 1 1 29 21 3  o 18.46841 2.815456  3.757376       1.009342  4.010880       1.391734  3.476091       1.466013  19.22051 3.754353  17.71631 4.196667  1.504206       5.630913 
1 1 1 29 21 4  o 16.18393 2.773247  2.709402       0.8645463 2.171406       1.073463  3.702580       1.458515  14.07571 3.746149  18.29215 4.090229  -4.216437      5.546495 
1 1 1 29 21 5  o 21.61757 2.220057  4.645299       0.9329689 3.960477       1.163787  5.876970       1.560745  19.53461 2.978781  23.70052 3.292639  -4.165903      4.440114 
1 1 1 29 21 6  o 12.32738 3.125364  1.041606       1.166224  -1.063315      1.747579  2.731655       1.565916  9.040596 4.163714  15.61416 4.662090  -6.573564      6.250728 
1 1 1 29 21 7  o 15.36927 3.297416  2.663941       1.106330  2.174366       1.491196  3.263345       1.650002  13.98444 4.603723  16.75410 4.722028  -2.769657      6.594832 
1 1 1 29 21 8  o 13.23526 3.994410  1.146719       1.426382  1.504433       3.753725  1.086351       1.542051  15.03378 6.576405  11.43673 4.535653  3.597048       7.988820 
1 1 1 29 21 9  o 10.27888 3.295014  -0.1032909     1.321452  -0.9965587     2.687965  0.1814103      1.517496  10.90787 5.076921  9.649892 4.201587  1.257981       6.590027 
1 1 1 29 21 10 o 12.52169 3.931277  -0.1617644     2.301042  -7.438468      4.363448  2.641361       2.708219  10.29475 5.140170  14.74864 5.949657  -4.453896      7.862555 
1 1 1 29 22 0  o 11.05142 5.276717  1.885833       1.326613  1.885833       1.326613  1.885833       1.326613  11.05142 5.276717  11.05142 5.276717  0.000000       0.000000 
1 1 1 29 22 1  o 11.66873 2.975074  1.272453       0.9013146 0.8843116      1.333969  1.598491       1.222602  10.88803 4.245883  12.44942 4.168541  -1.561389      5.950148 
1 1 1 29 22 2  o 8.234791 2.602088  -0.3940226     0.8763327 -0.4905337     1.298253  -0.3132418     1.187750  8.298895 3.732569  8.170687 3.626484  0.1282082      5.204177 
1 1 1 29 22 3  o 14.43989 2.836343  2.233904       0.8906707 3.257812       1.294909  1.314532       1.227027  17.20855 3.858246  11.67122 4.158521  5.537334       5.672685 
1 1 1 29 22 4  o 15.16743 2.808203  2.221615       0.8266632 1.586983       0.9912357 3.671229       1.498105  12.17136 3.724505  18.16351 4.203816  -5.992146      5.616405 
1 1 1 29 22 5  o 21.24434 2.793021  4.976135       1.143070  3.608159       1.619416  6.334453       1.613689  17.88585 4.522045  24.60284 3.279478  -6.716988      5.586042 
1 1 1 29 22 6  o 15.00105 4.197907  2.185503       1.582667  -0.6486806E-01 4.406199  2.518850       1.695841  15.02635 6.810788  14.97574 4.909468  0.5061054E-01  8.395815 
1 1 1 29 22 7  f 28.13834 4.186960  10.21089       1.699181  9.050256       4.349628  10.41991       1.845854  24.83784 7.842489  31.43884 2.935626  -6.601004      8.373919 
1 1 1 29 22 8  o 16.43428 3.069202  3.779651       1.395962  -2.352216      2.971663  5.515933       1.581297  10.49007 5.019701  22.37849 3.533073  -11.88843      6.138404 
1 1 1 29 22 9  o 13.10989 4.030369  0.8390399      2.028833  3.767019       3.171048  -1.190132      2.639845  15.90602 6.429139  10.31377 4.862268  5.592249       8.060738 
1 1 1 29 22 10 o 13.07950 4.127759  1.095269       2.304557  -3.744803      4.816179  2.532570       2.624524  11.91983 5.860642  14.23917 5.814330  -2.319336      8.255517 
1 1 1 29 23 0  o 11.98007 4.558275  2.256757       1.369984  2.607605       1.427601  -1.828424      4.871390  13.37434 5.454070  10.58579 7.305109  0.000000       0.000000 
1 1 1 29 23 1  o 11.03245 2.886151  0.8246892      0.8899359 0.1791198E-01  1.175486  1.908067       1.362168  8.674833 3.736182  13.39006 4.400046  -4.715228      5.772301 
1 1 1 29 23 2  f 11.92693 2.897570  1.371696       0.8777214 2.044338       1.214048  0.6351121      1.270442  13.68298 4.108978  10.17087 4.086558  3.512104       5.795141 
1 1 1 29 23 3  o 10.76940 2.871804  0.4741874      0.9921106 -1.224482      1.439198  2.012331       1.369508  7.864458 3.680919  13.67434 4.409067  -5.809882      5.743608 
1 1 1 29 23 4  o 8.260470 3.785587  0.000000       0.000000  ?              ?         -0.8429581     1.424845  ?        ?         8.260470 3.785587  ?              ?        
1 1 1 29 23 5  o 13.52761 4.042980  1.265157       1.427124  -0.3679352     4.243559  1.473414       1.515390  14.63680 6.650535  12.41842 4.599254  2.218383       8.085960 
1 1 1 29 23 6  f 16.80310 4.075614  3.552532       1.541309  0.4228198      4.383268  3.994111       1.646456  15.05160 6.809157  18.55460 4.480836  -3.503002      8.151228 
1 1 1 29 23 7  o 13.67261 4.049479  0.4281383      2.108699  -2.945974      2.985050  3.789175       2.979260  10.23217 4.928639  17.11305 6.426633  -6.880873      8.098957 
1 1 1 29 23 8  o 16.49777 4.321774  3.674632       1.896146  3.867801       2.676078  3.479874       2.687066  16.82268 6.126562  16.17286 6.097225  0.6498165      8.643547 
1 1 1 29 23 9  o 11.24578 3.791924  -1.411419      2.143805  -1.830015      4.070720  -1.250763      2.521861  12.25563 5.867079  10.23592 4.805429  2.019710       7.583848 
1 1 1 29 24 0  f 17.22672 4.247892  1.747270       1.341383  0.2819675      1.465194  9.334736       3.334109  7.264127 4.648615  27.18932 7.111169  0.000000       0.000000 
1 1 1 29 24 1  o 17.67200 3.018021  3.503294       1.051230  3.659049       1.402790  3.303788       1.587639  18.21767 3.960739  17.12634 4.554817  1.091335       6.036043 
1 1 1 29 24 2  o 18.88829 4.211537  3.381197       1.275255  5.430300       3.851302  3.128861       1.351496  20.98655 7.378474  16.79004 4.062796  4.196508       8.423075 
1 1 1 29 24 3  o 13.88648 3.195870  2.024930       1.384383  -8.078918      3.710871  3.658482       1.492103  9.675709 4.818207  18.09726 4.199907  -8.421547      6.391740 
1 1 1 29 24 4  o 24.17953 3.586433  8.844138       1.484962  2.903213       3.341860  10.30576       1.657597  16.81462 6.674337  31.54443 2.627400  -14.72981      7.172866 
1 1 1 29 24 5  o 22.23264 3.978050  6.935415       1.610855  3.675799       4.043111  7.550473       1.756268  17.84371 7.240089  26.62156 3.298581  -8.777855      7.956100 
1 1 1 29 24 6  o 14.23332 4.317038  1.276534       2.252758  -0.6113655E-01 3.236722  2.533340       3.137363  12.90065 5.842857  15.56600 6.356752  -2.665359      8.634076 
1 1 1 29 24 7  o 13.88221 4.117282  1.570689       1.866779  0.9067366      2.339637  2.733955       3.096847  12.31585 5.286792  15.44856 6.313309  -3.132704      8.234564 
1 1 1 29 24 8  o 12.98900 4.035113  1.054489       2.118033  -0.8423609     3.190918  2.548438       2.831830  11.52378 5.409204  14.45422 5.989077  -2.930439      8.070226 
1 1 1 29 24 9  o 16.00054 4.543994  3.842034       2.241844  2.319733       4.555933  4.328402       2.575190  14.87664 6.797388  17.12444 6.032167  -2.247806      9.087988 
1 1 1 29 25 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 29 25 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 29 25 2  o 13.48095 6.227649  -1.364677      3.948371  -1.364677      3.948371  ?              ?         13.48095 6.227649  ?        ?         ?              ?        
1 1 1 29 25 3  o 19.32000 4.563747  4.682539       2.377756  0.9345682      3.812185  7.069060       3.041995  14.99498 6.592878  23.64502 6.312298  -8.650042      9.127494 
1 1 1 29 25 4  o 12.54297 4.162455  -1.797032      2.627943  -2.456740      4.131804  -1.348859      3.405543  12.76362 6.041743  12.32233 5.727255  0.4412870      8.324909 
1 1 1 29 25 5  o 27.76549 4.349918  9.815895       2.343940  11.09347       3.536442  8.814938       3.130263  29.34664 6.215359  26.18434 6.087403  3.162300       8.699837 
1 1 1 29 25 6  o 14.10720 4.192068  1.847701       1.997807  2.221730       2.550382  1.253706       3.213985  14.37404 5.783955  13.84035 6.069563  0.5336857      8.384135 
1 1 1 29 25 7  o 12.58781 3.850817  1.314762       1.695014  1.095393       2.071224  1.759579       2.949381  11.73673 5.004068  13.43889 5.854440  -1.702161      7.701634 
1 1 1 29 25 8  o 10.18348 3.536084  -3.382585      2.239343  -3.997895      4.124626  -3.125409      2.666570  11.16252 5.467953  9.204437 4.485204  1.958078       7.072168 
1 1 1 29 26 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 29 26 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 29 26 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 29 26 3  o 15.66663 6.668187  2.068010       3.666738  2.068010       3.666738  ?              ?         15.66663 6.668187  ?        ?         ?              ?        
1 1 1 29 26 4  o 16.89512 4.777070  3.461525       2.419523  3.887438       3.682794  3.138088       3.209308  17.46025 6.981650  16.32999 6.522126  1.130260       9.554139 
1 1 1 29 26 5  o 15.16575 4.152157  2.479405       2.014640  4.378407       2.607278  -0.3344980     3.173797  18.00850 6.087455  12.32300 5.648409  5.685503       8.304314 
1 1 1 29 26 6  o 18.46185 4.167404  4.293091       2.064103  0.7251146      2.770706  8.742784       3.094172  12.30393 5.495631  24.61978 6.266343  -12.31584      8.334807 
1 1 1 29 26 7  o 12.27534 5.342488  0.000000       0.000000  ?              ?         0.9267381      2.451600  ?        ?         12.27534 5.342488  ?              ?        
1 1 1 29 26 8  o 15.07080 4.488120  2.894087       2.097994  3.902959       4.170273  2.552227       2.427565  15.98650 6.962906  14.15509 5.664877  1.831414       8.976240 
1 1 1 29 27 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 29 27 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 29 27 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 29 27 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 29 27 4  o 10.04929 4.929362  -4.523578      3.373593  -4.523578      3.373593  ?              ?         10.04929 4.929362  ?        ?         ?              ?        
1 1 1 29 27 5  o 17.73615 6.075838  4.605714       2.597344  4.605714       2.597344  ?              ?         17.73615 6.075838  ?        ?         ?              ?        
1 1 1 29 27 6  o 11.20249 3.720590  -1.068009      2.083848  -1.333597      3.381298  -0.9053614     2.646083  11.64093 5.492330  10.76406 5.020505  0.8768663      7.441180 
1 1 1 29 27 7  o 7.829513 3.860870  0.000000       0.000000  ?              ?         -3.604658      2.189551  ?        ?         7.829513 3.860870  ?              ?        
1 1 1 29 28 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 29 28 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 29 28 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 29 28 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 29 28 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 29 28 5  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 29 28 6  f 16.71928 7.289940  4.651794       4.581495  4.651794       4.581495  ?              ?         16.71928 7.289940  ?        ?         ?              ?        
1 1 1 29 29 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 29 29 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 29 29 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 29 29 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 29 29 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 29 29 5  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 29 30 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 29 30 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 29 30 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 29 30 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 29 30 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 29 31 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 29 31 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 29 31 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 30 0  0  o 35.58529 2.063014  12.81128       1.457965  12.81128       1.457965  12.81128       1.457965  35.58529 2.063014  35.58529 2.063014  0.000000       0.000000 
1 1 1 30 0  1  o 25.46873 1.861825  6.651406       0.9222651 7.900208       1.384013  5.653963       1.236909  27.69334 2.538852  23.24413 2.723932  0.000000       0.000000 
1 1 1 30 0  2  o 7.770364 3.174669  0.7594332      0.8049123 0.3899156      1.176588  1.084501       1.103554  6.942900 4.320674  8.597829 4.652511  0.000000       0.000000 
1 1 1 30 0  3  o 22.56116 2.297165  5.214427       0.9431031 7.128575       1.506660  3.981231       1.209326  26.10774 2.950338  19.01457 3.521842  0.000000       0.000000 
1 1 1 30 0  4  f 53.20595 3.079861  28.57909       1.797014  30.24756       6.150091  28.42335       1.879016  53.26107 5.899354  53.15083 1.771945  0.000000       0.000000 
1 1 1 30 0  5  o 72.91827 2.525033  57.27880       2.632154  49.76848       6.437485  58.78645       2.884272  69.36491 4.683708  76.47164 1.888399  0.000000       0.000000 
1 1 1 30 0  6  o 40.84636 4.277157  19.98840       1.624908  16.17215       5.335825  20.37848       1.705934  36.75632 8.339372  44.93640 1.905565  0.000000       0.000000 
1 1 1 30 0  7  o 12.55037 5.075235  2.042910       1.317128  -0.1620227     5.692297  2.167640       1.353870  12.98352 8.624612  12.11722 5.352395  0.000000       0.000000 
1 1 1 30 0  8  o 18.27444 4.405615  6.064409       1.594456  -4.364795      6.764318  6.677967       1.640688  11.59006 8.135793  24.95881 3.383291  0.000000       0.000000 
1 1 1 30 0  9  o 7.530777 3.389546  0.3314342      1.093163  0.5656119      1.476843  0.4763464E-01  1.625801  7.801510 4.847689  7.260045 4.738775  0.000000       0.000000 
1 1 1 30 0  10 o 10.70982 3.992173  1.740206       1.116013  1.391612       1.457313  2.234547       1.735427  9.572548 5.292470  11.84710 5.978255  0.000000       0.000000 
1 1 1 30 0  11 o 5.071958 2.612039  -2.083135      1.057380  -2.070416      1.237390  -2.117559      2.035728  4.149955 3.011807  5.993961 4.268489  0.000000       0.000000 
1 1 1 30 0  12 o 13.29761 4.673167  2.482495       1.253424  2.028550       1.402648  4.281875       2.792598  11.15425 5.414792  15.44096 7.618003  0.000000       0.000000 
1 1 1 30 0  13 o 11.96224 4.583120  1.904588       1.198333  1.437140       1.316688  4.159661       2.891989  9.290350 5.066172  14.63412 7.638971  0.000000       0.000000 
1 1 1 30 1  0  o 3.871273 2.743990  -0.8669292     0.8140292 -0.8669292     0.8140292 -0.8669292     0.8140292 3.871273 2.743990  3.871273 2.743990  0.000000       0.000000 
1 1 1 30 1  1  o 26.80335 1.460276  7.346713       0.7476308 6.839976       1.235340  7.639585       0.9391502 26.03277 2.372663  27.57393 1.702967  -1.541161      2.920553 
1 1 1 30 1  2  o 16.81050 2.081508  2.908354       0.6852384 3.083474       0.9919108 2.748482       0.9477444 17.43127 2.845206  16.18974 3.038998  1.241522       4.163016 
1 1 1 30 1  3  o 22.20398 1.655951  4.919694       0.7279721 4.571420       0.9518749 5.410401       1.129874  21.27930 2.236621  23.12866 2.442585  -1.849354      3.311903 
1 1 1 30 1  4  o 38.29467 1.321540  14.67747       1.009304  13.37211       1.373583  16.20940       1.488016  36.45198 1.884100  40.13735 1.853656  -3.685371      2.643080 
1 1 1 30 1  5  o 44.18739 2.044257  18.33462       1.399627  22.31912       3.406472  17.52535       1.535197  46.64740 3.651300  41.72739 1.839555  4.920006       4.088515 
1 1 1 30 1  6  f 12.88979 3.806707  0.4425316      1.101907  1.957061       3.244635  0.2450819      1.171535  16.54327 6.573410  9.236316 3.841139  7.306952       7.613413 
1 1 1 30 1  7  o 40.10021 1.526448  16.28763       1.218155  14.33495       1.711844  18.29078       1.733828  37.63672 2.274168  42.56369 2.036746  -4.926971      3.052896 
1 1 1 30 1  8  o 14.27391 2.872849  2.195315       0.8085210 2.233014       0.9536256 2.098933       1.524782  14.40112 3.367703  14.14671 4.655278  0.2544107      5.745697 
1 1 1 30 1  9  o 18.29988 2.293838  3.639101       0.7930033 2.150564       1.106167  5.212992       1.137439  14.03903 3.833034  22.56073 2.520838  -8.521696      4.587676 
1 1 1 30 1  10 o 24.28264 1.679132  6.089287       0.8078400 6.805818       1.120406  5.313431       1.165866  25.83051 2.168765  22.73478 2.564059  3.095736       3.358265 
1 1 1 30 1  11 o 24.67245 1.730238  6.286991       0.8528068 6.201550       1.230478  6.365968       1.183023  24.49022 2.512183  24.85467 2.379880  -0.3644505     3.460476 
1 1 1 30 1  12 o 10.99184 3.215890  0.8473039      1.128712  -0.5646631     2.285098  1.302972       1.298126  10.58279 4.827615  11.40089 4.249933  -0.8181038     6.431780 
1 1 1 30 1  13 f 8.176106 2.634300  -0.5754905     0.9288025 0.1462083      1.494680  -1.029474      1.185470  9.426276 4.136435  6.925936 3.263134  2.500340       5.268599 
1 1 1 30 2  0  o 14.35859 3.782355  2.461544       0.9362751 2.461544       0.9362751 2.461544       0.9362751 14.35859 3.782355  14.35859 3.782355  0.000000       0.000000 
1 1 1 30 2  1  o 20.81516 1.580239  4.366912       0.6556834 3.903306       0.9127783 4.861188       0.9424880 19.66749 2.320525  21.96282 2.145644  -2.295332      3.160479 
1 1 1 30 2  2  o 31.57570 1.167559  9.989369       0.7359561 10.86715       1.072662  9.208654       1.011617  32.88412 1.630972  30.26727 1.671140  2.616854       2.335119 
1 1 1 30 2  3  o 16.47722 3.691044  2.734183       1.090778  2.320107       2.981135  2.798188       1.172052  16.74602 6.390100  16.20843 3.696193  0.5375900      7.382087 
1 1 1 30 2  4  o 11.90911 2.706494  1.426566       0.7314321 1.503559       1.026513  1.347160       1.042474  12.13712 3.805764  11.68111 3.849234  0.4560099      5.412988 
1 1 1 30 2  5  o 25.99816 1.669842  6.793595       0.8657686 6.301872       1.172499  7.383125       1.283823  24.97110 2.347712  27.02521 2.375233  -2.054113      3.339683 
1 1 1 30 2  6  o 8.671538 2.621943  0.4892680E-02  0.8077193 0.8626994E-01  1.165866  -0.7021889E-01 1.120084  8.901246 3.773229  8.441831 3.641578  0.4594154      5.243887 
1 1 1 30 2  7  o 7.983878 2.567387  -0.7857692     0.9139593 -1.442601      1.390109  -0.2856547     1.212988  7.554612 3.551806  8.413144 3.708176  -0.8585324     5.134774 
1 1 1 30 2  8  o 18.34683 2.871772  3.533798       1.007751  2.969132       1.279414  4.456731       1.635690  16.49754 3.928516  20.19611 4.189877  -3.698570      5.743545 
1 1 1 30 2  9  o 9.909227 2.656844  0.7612441      0.7438514 0.2790266      1.141834  1.116778       0.9804432 9.089916 3.786939  10.72854 3.727516  -1.638622      5.313689 
1 1 1 30 2  10 o 9.703430 2.671948  0.5924215      0.7688918 0.1108066      1.065589  1.115545       1.110559  8.466053 3.598789  10.94081 3.950435  -2.474754      5.343895 
1 1 1 30 2  11 o 11.65293 3.208640  1.161379       0.9747075 0.7025757      2.070166  1.292059       1.104834  11.99961 5.054315  11.30624 3.954159  0.6933680      6.417279 
1 1 1 30 2  12 o 21.69557 2.182229  5.057188       0.9465326 4.901884       1.317671  5.222766       1.360558  21.35195 3.085598  22.03919 3.086678  -0.6872425     4.364458 
1 1 1 30 2  13 o 8.971116 2.717796  -0.1249705     0.9714071 -1.712734      1.477603  1.083621       1.289153  7.238246 3.481884  10.70399 4.173985  -3.465740      5.435592 
1 1 1 30 3  0  o 5.405021 3.501672  0.2679952E-01  0.8673015 0.2679952E-01  0.8673015 0.2679952E-01  0.8673015 5.405021 3.501672  5.405021 3.501672  0.000000       0.000000 
1 1 1 30 3  1  o 17.36729 1.882660  3.056387       0.6299208 2.410992       0.8447176 3.864896       0.9454548 15.17532 2.887253  19.55926 2.416898  -4.383941      3.765319 
1 1 1 30 3  2  o 13.45980 2.641322  1.918092       0.7246767 1.848338       1.172835  1.961169       0.9216653 13.32798 4.045943  13.59163 3.396567  -0.2636547     5.282644 
1 1 1 30 3  3  o 6.819995 2.224839  -0.7587057     0.6947929 -0.7870300     0.8971665 -0.7162646     1.098210  6.320580 2.938450  7.319410 3.341429  -0.9988298     4.449678 
1 1 1 30 3  4  o 35.73107 1.345773  12.86828       0.9598048 13.17589       1.326148  12.52989       1.390904  36.18863 1.832271  35.27351 1.971599  0.9151230      2.691546 
1 1 1 30 3  5  o 44.62496 1.226462  19.97518       1.092609  19.17525       1.491140  20.90258       1.605561  43.66685 1.707405  45.58307 1.761138  -1.916222      2.452924 
1 1 1 30 3  6  o 17.18698 2.603217  3.098958       0.8669143 2.549465       1.156818  3.802852       1.309295  15.42726 3.774945  18.94670 3.585629  -3.519445      5.206433 
1 1 1 30 3  7  f 21.34836 2.146519  4.639423       0.9115275 4.008064       1.251614  5.352511       1.330158  19.78796 3.162564  22.90876 2.903164  -3.120806      4.293037 
1 1 1 30 3  8  o 21.01922 2.427870  4.516744       0.9230181 4.282975       1.105444  5.054958       1.677338  20.44336 2.703674  21.59507 4.033405  -1.151707      4.855740 
1 1 1 30 3  9  o 22.54319 2.518049  5.726132       0.9712650 6.178797       1.161193  4.671789       1.772176  24.59228 2.360891  20.49411 4.448423  4.098169       5.036097 
1 1 1 30 3  10 o 23.42050 4.006351  5.097603       1.157855  8.189397       4.067268  4.824946       1.207831  25.23044 7.509590  21.61056 2.794538  3.619875       8.012701 
1 1 1 30 3  11 o 9.944210 2.751654  0.7416952      0.7999874 0.5081474      1.178125  0.9415166      1.089743  9.549981 3.896902  10.33844 3.885943  -0.7884579     5.503308 
1 1 1 30 3  12 o 7.943878 2.534234  -0.5358855     0.8795474 0.1756872      1.240361  -1.255562      1.247404  8.916549 3.839066  6.971207 3.309221  1.945342       5.068468 
1 1 1 30 3  13 o 18.63561 3.051594  4.090606       1.083123  4.669933       1.806722  3.765588       1.353265  19.36297 4.705024  17.90825 3.887371  1.454718       6.103188 
1 1 1 30 4  0  o 16.17705 3.147340  2.905420       0.9097050 2.905420       0.9097050 2.905420       0.9097050 16.17705 3.147340  16.17705 3.147340  0.000000       0.000000 
1 1 1 30 4  1  o 17.46605 2.385921  3.170392       0.7923570 3.179681       1.288509  3.164743       1.004798  17.27333 3.830954  17.65876 2.845042  -0.3854332     4.771841 
1 1 1 30 4  2  o 18.29779 1.939035  3.393559       0.6969848 3.412733       1.094349  3.380473       0.9040582 18.31685 2.987274  18.27873 2.472978  0.3812027E-01  3.878070 
1 1 1 30 4  3  o 54.86190 1.147346  29.98684       1.207503  29.35616       1.500502  31.14582       2.034077  54.08583 1.387148  55.63796 1.827958  -1.552128      2.294692 
1 1 1 30 4  4  o 7.806853 2.365497  -0.5203874E-01 0.6704860 0.3835210      0.8094647 -1.004028      1.196713  8.275194 3.284798  7.338511 3.404761  0.9366827      4.730993 
1 1 1 30 4  5  o 17.17302 2.452756  3.112756       0.8223874 3.422387       1.111957  2.738894       1.221859  18.33752 3.031917  16.00851 3.856361  2.329012       4.905511 
1 1 1 30 4  6  o 10.11063 2.756723  0.7266521      0.7878858 0.8693844      1.047155  0.5404213      1.196123  10.29778 3.821362  9.923482 3.974327  0.3742952      5.513445 
1 1 1 30 4  7  o 12.99098 3.102537  1.652538       0.9540405 1.453193       1.278257  1.903235       1.433480  12.29989 4.257817  13.68208 4.513749  -1.382189      6.205073 
1 1 1 30 4  8  o 19.99610 2.172880  3.652896       0.7785616 3.135669       0.8945937 5.267822       1.580744  17.51272 2.554126  22.47948 3.515973  -4.966759      4.345759 
1 1 1 30 4  9  o 21.03192 2.482976  4.463714       0.8510339 4.264912       0.9619328 5.179854       1.825715  20.42909 2.354321  21.63476 4.372396  -1.205666      4.965951 
1 1 1 30 4  10 o 11.30205 2.850410  1.225520       0.8118837 1.305216       1.087728  1.125268       1.219971  11.42462 3.930307  11.17947 4.129411  0.2451515      5.700819 
1 1 1 30 4  11 o 11.28173 3.083824  1.056801       0.9986761 0.7130410      1.417451  1.395648       1.407287  10.56304 4.286494  12.00043 4.434620  -1.437385      6.167648 
1 1 1 30 4  12 o 26.58198 1.974567  7.512775       1.049617  7.347395       1.477360  7.681339       1.491506  26.27593 2.811242  26.88803 2.773550  -0.6121006     3.949134 
1 1 1 30 4  13 o 8.676132 2.992979  -2.895875      1.594963  -3.340501      2.031138  -2.180730      2.575963  7.675886 3.780946  9.676378 4.640703  -2.000493      5.985957 
1 1 1 30 5  0  o 22.15490 2.895477  5.032997       1.280100  5.032997       1.280100  5.032997       1.280100  22.15490 2.895477  22.15490 2.895477  0.000000       0.000000 
1 1 1 30 5  1  o 15.54331 2.387731  2.640970       0.7349283 1.726994       1.111478  3.350997       0.9796503 12.90657 3.942815  18.18005 2.694300  -5.273478      4.775463 
1 1 1 30 5  2  o 23.64951 4.129794  5.707499       0.9096188 5.693435       0.9285168 6.042483       4.531610  23.77447 1.952761  23.52456 8.025429  0.2499084      8.259587 
1 1 1 30 5  3  o 23.67214 1.648247  5.516641       0.7435449 5.214628       0.9104022 6.121667       1.288568  22.75374 2.000555  24.59053 2.620049  -1.836788      3.296494 
1 1 1 30 5  4  o 18.51571 2.188647  3.685408       0.7275426 3.938591       0.8910695 3.179095       1.260097  19.75154 2.255696  17.27988 3.751338  2.471657       4.377294 
1 1 1 30 5  5  o 19.60416 2.071779  3.817560       0.8013238 3.380218       1.034557  4.473409       1.266908  18.24325 2.835451  20.96508 3.021473  -2.721827      4.143559 
1 1 1 30 5  6  o 15.25136 2.701945  2.518201       0.8232438 2.757408       1.105633  2.220569       1.233285  16.07666 3.534443  14.42606 4.087755  1.650602       5.403890 
1 1 1 30 5  7  o 16.90837 2.724257  3.066961       0.9010273 2.843169       1.239274  3.317925       1.312355  16.24699 3.864835  17.56975 3.840488  -1.322760      5.448513 
1 1 1 30 5  8  o 17.42374 2.637617  2.940700       0.8504361 2.226594       1.021705  4.551448       1.534470  14.33332 3.572660  20.51416 3.881263  -6.180840      5.275235 
1 1 1 30 5  9  o 31.30193 1.828539  10.11416       1.036877  10.18950       1.233357  9.932581       1.914791  31.67987 1.946594  30.92400 3.095963  0.7558670      3.657077 
1 1 1 30 5  10 o 18.15801 3.575338  3.884644       1.079213  4.058086       1.146465  2.535065       3.198031  19.79551 2.895771  16.52050 6.538095  3.275013       7.150677 
1 1 1 30 5  11 o 10.26207 2.712712  0.5612746      0.8507711 1.840815       1.227237  -0.6226016     1.180469  12.93038 4.174229  7.593757 3.465693  5.336621       5.425423 
1 1 1 30 5  12 o 19.20834 2.930202  4.404398       1.103155  3.490410       1.692098  5.080044       1.454839  16.85120 4.792358  21.56547 3.373075  -4.714272      5.860404 
1 1 1 30 5  13 o 13.72450 3.655760  2.205261       1.499591  3.228067       1.814457  0.1042914E-02  2.663651  15.85874 5.071188  11.59027 5.267009  4.268476       7.311520 
1 1 1 30 6  0  o 12.46811 4.706852  2.130442       1.094863  2.130442       1.094863  2.130442       1.094863  12.46811 4.706852  12.46811 4.706852  0.000000       0.000000 
1 1 1 30 6  1  o 26.71145 1.353347  7.186933       0.7099360 7.194424       0.9211593 7.175977       1.114149  26.74637 1.722027  26.67654 2.088257  0.6983376E-01  2.706694 
1 1 1 30 6  2  f 14.01829 2.593714  2.083155       0.6863014 2.118570       0.8083307 1.991697       1.298987  14.18465 2.947414  13.85193 4.268744  0.3327227      5.187429 
1 1 1 30 6  3  o 49.53881 1.189208  25.34613       1.098488  26.70414       1.351649  22.70428       1.885237  51.59654 1.309825  47.48109 1.985250  4.115448       2.378416 
1 1 1 30 6  4  o 13.09457 2.653166  1.804292       0.7054322 1.852460       0.8611093 1.706005       1.230072  13.21673 3.271087  12.97241 4.178175  0.2443190      5.306332 
1 1 1 30 6  5  o 13.31951 2.524049  1.652789       0.7395338 0.6607194      0.9586780 3.110717       1.162170  9.509046 3.625118  17.12997 3.513091  -7.620923      5.048098 
1 1 1 30 6  6  o 8.822508 2.641626  0.1054993      0.8020791 0.3132257      1.036692  -0.2042759     1.265981  8.903317 3.648005  8.741698 3.821623  0.1616192      5.283251 
1 1 1 30 6  7  o 24.03345 1.975656  5.807866       0.8487168 5.700896       0.9939875 6.095707       1.630522  23.73843 2.093625  24.32847 3.351059  -0.5900345     3.951311 
1 1 1 30 6  8  o 17.57153 3.826373  3.395730       0.9968500 3.521830       1.025306  1.218118       4.260762  18.52188 2.767825  16.62117 7.134680  1.900707       7.652746 
1 1 1 30 6  9  o 36.05752 1.585314  13.55065       1.058931  14.06717       1.291261  12.48989       1.850450  37.27657 1.732002  34.83846 2.655758  2.438107       3.170628 
1 1 1 30 6  10 o 9.914227 2.912646  -0.1764352E-01 0.9500058 -0.7194377     1.175593  1.303249       1.612819  7.516855 3.442197  12.31160 4.699500  -4.794745      5.825291 
1 1 1 30 6  11 o 12.85255 2.852919  1.833216       0.8200428 2.011083       1.131121  1.636154       1.190595  13.39321 3.954083  12.31190 4.113612  1.081313       5.705837 
1 1 1 30 6  12 o 30.97151 2.736125  10.34992       1.485231  9.918832       1.719457  11.61680       2.947641  30.53348 2.815691  31.40953 4.692271  -0.8760529     5.472251 
1 1 1 30 6  13 o 13.38354 3.687134  2.066309       1.457003  2.628470       1.770645  0.8874550      2.564077  14.45269 5.010435  12.31438 5.410672  2.138309       7.374268 
1 1 1 30 7  0  o 3.896125 2.769736  -0.9477572     0.8465841 -0.9477572     0.8465841 -0.9477572     0.8465841 3.896125 2.769736  3.896125 2.769736  0.000000       0.000000 
1 1 1 30 7  1  o 40.47202 2.615080  20.46791       1.188724  21.49611       1.263858  12.58319       3.499866  46.28370 1.365338  34.66035 5.048804  11.62335       5.230160 
1 1 1 30 7  2  o 14.92262 3.696388  1.901759       0.8145322 1.930069       0.8378364 1.413995       3.477728  13.50820 3.155172  16.33705 6.685659  -2.828843      7.392777 
1 1 1 30 7  3  o 14.67416 2.329983  2.337384       0.6325936 2.507236       0.7553310 1.938379       1.157686  15.75107 2.397714  13.59725 3.995778  2.153822       4.659965 
1 1 1 30 7  4  f 34.71737 1.313210  12.08183       0.8366684 12.00440       0.9996854 12.26290       1.528699  34.57770 1.445564  34.85704 2.192812  -0.2793465     2.626420 
1 1 1 30 7  5  o 30.46830 1.444954  9.297190       0.8188198 9.183258       0.9876779 9.547605       1.464279  30.21953 1.634172  30.71707 2.383495  -0.4975357     2.889908 
1 1 1 30 7  6  o 18.31365 3.863608  3.049987       1.044020  2.922384       1.097658  4.260731       3.381130  16.58368 3.426152  20.04362 6.926136  -3.459930      7.727217 
1 1 1 30 7  7  o 16.71066 3.785380  2.909513       0.9446715 3.032556       0.9693276 0.5827798      4.215191  17.21764 2.814927  16.20368 7.027987  1.013952       7.570761 
1 1 1 30 7  8  o 8.512068 2.663681  -0.3174450     0.8458636 -0.5041351     1.037056  0.5359428E-01  1.462014  7.307792 3.308674  9.716344 4.175338  -2.408552      5.327361 
1 1 1 30 7  9  o 25.06909 2.015951  6.741793       0.9381695 7.256835       1.160898  5.772170       1.592848  26.67433 2.176058  23.46385 3.394260  3.210480       4.031902 
1 1 1 30 7  10 o 20.41649 2.579062  4.706673       0.9687697 5.313234       1.226567  3.700816       1.579508  22.68801 2.703118  18.14497 4.393107  4.543043       5.158123 
1 1 1 30 7  11 o 8.788185 2.706227  -0.2259203E-01 0.8758422 0.1922676      1.379139  -0.1678164     1.133836  9.477091 4.063304  8.099280 3.575502  1.377810       5.412454 
1 1 1 30 7  12 o 15.45516 3.661887  3.042151       1.332698  3.403707       1.569551  2.107983       2.522901  16.75415 4.562058  14.15618 5.729336  2.597969       7.323774 
1 1 1 30 7  13 f 9.785956 4.716446  0.000000       0.000000  ?              ?         -2.344586      2.743346  ?        ?         9.785956 4.716446  ?              ?        
1 1 1 30 8  0  o 10.01909 4.064367  1.413971       0.7940243 1.413971       0.7940243 1.413971       0.7940243 10.01909 4.064367  10.01909 4.064367  0.000000       0.000000 
1 1 1 30 8  1  o 11.03444 2.587693  1.205582       0.6448387 1.329289       0.7735196 0.9237443      1.167541  11.29102 3.249641  10.77785 4.027958  0.5131664      5.175385 
1 1 1 30 8  2  o 27.25691 1.519324  7.265899       0.7263513 7.033696       0.8383007 7.965290       1.454879  26.46111 1.584024  28.05270 2.593117  -1.591585      3.038649 
1 1 1 30 8  3  o 32.89299 1.330841  11.00571       0.8096101 11.19802       0.9792812 10.59041       1.439088  33.39508 1.466206  32.39090 2.221439  1.004189       2.661682 
1 1 1 30 8  4  o 24.92474 3.849564  7.769810       0.8965254 7.915175       0.9200789 5.039135       3.987766  28.06089 1.639433  21.78859 7.522554  6.272301       7.699128 
1 1 1 30 8  5  o 9.382784 2.543967  0.5009491      0.7417403 1.173937       0.9076696 -0.8519318     1.286927  10.89271 3.591746  7.872859 3.603671  3.019848       5.087935 
1 1 1 30 8  6  o 36.09171 1.500468  13.02812       1.061807  12.51293       1.360865  13.82980       1.697600  35.22104 1.931893  36.96238 2.296389  -1.741344      3.000935 
1 1 1 30 8  7  o 11.35444 2.732115  1.285766       0.7641612 1.666113       0.9519177 0.5964514      1.281499  12.49610 3.607715  10.21278 4.103926  2.283328       5.464231 
1 1 1 30 8  8  o 8.104805 2.571077  -0.3884995     0.8183841 -0.3493965     0.9975978 -0.4689711     1.431105  7.391288 3.299592  8.818321 3.943913  -1.427033      5.142155 
1 1 1 30 8  9  o 22.45520 2.356685  5.585942       0.9117929 5.936704       1.091341  4.775143       1.659246  24.10336 2.263879  20.80705 4.134091  3.296303       4.713370 
1 1 1 30 8  10 o 9.621941 2.939475  0.4312354E-01  1.037766  0.3898531      1.341940  -0.4727516     1.636855  9.856094 4.105711  9.387788 4.207753  0.4683065      5.878949 
1 1 1 30 8  11 o 9.856294 3.034930  0.8768026E-01  1.093119  -0.1826295E-01 1.394644  0.2564425      1.760210  9.167018 4.009313  10.54557 4.557259  -1.378551      6.069860 
1 1 1 30 8  12 o 12.59993 3.561032  1.609356       1.332037  1.981911       1.553943  0.5771633      2.586545  13.07405 4.677671  12.12582 5.370585  0.9482250      7.122064 
1 1 1 30 8  13 o 12.63363 3.701315  1.388262       1.385076  0.9194785      1.622237  2.649213       2.660584  10.83792 4.514410  14.42933 5.866773  -3.591405      7.402629 
1 1 1 30 9  0  o 19.91721 2.388892  4.155357       0.9287403 4.155357       0.9287403 4.155357       0.9287403 19.91721 2.388892  19.91721 2.388892  0.000000       0.000000 
1 1 1 30 9  1  o 40.07146 0.9956356 16.14237       0.7965674 16.91672       1.114203  15.33282       1.139248  41.06123 1.356758  39.08168 1.457522  1.979546       1.991271 
1 1 1 30 9  2  o 31.56436 1.420509  10.46294       0.7993515 11.04736       0.9528698 9.074743       1.468577  33.17326 1.436202  29.95547 2.451266  3.217785       2.841017 
1 1 1 30 9  3  o 34.14516 1.369434  11.88188       0.8492653 12.08276       1.013249  11.40750       1.557074  34.68894 1.460479  33.60137 2.316980  1.087574       2.738868 
1 1 1 30 9  4  o 27.68135 1.582589  7.833937       0.8137996 8.003160       0.9892855 7.479742       1.431231  28.20268 1.753886  27.16001 2.634813  1.042667       3.165178 
1 1 1 30 9  5  o 43.90748 1.378475  20.58744       1.068293  22.13280       1.273714  16.92156       1.961757  46.94700 1.356545  40.86796 2.400116  6.079037       2.756949 
1 1 1 30 9  6  o 13.17276 3.743275  1.110157       1.286281  0.9479796      2.860377  1.151266       1.440105  14.46528 6.007987  11.88025 4.466826  2.585030       7.486551 
1 1 1 30 9  7  o 23.52432 2.186238  5.596004       1.008336  4.241351       1.334571  7.397997       1.539232  20.22290 3.299653  26.82575 2.868945  -6.602854      4.372477 
1 1 1 30 9  8  o 15.95128 2.934985  2.831658       1.033316  4.293106       1.425880  1.215274       1.499560  19.92349 3.716666  11.97907 4.543451  7.944422       5.869970 
1 1 1 30 9  9  o 19.49074 2.616434  3.330734       0.9148297 2.373737       1.054296  6.247132       1.840479  14.72220 3.604637  24.25928 3.793350  -9.537074      5.232868 
1 1 1 30 9  10 o 16.45407 3.167291  3.182165       1.101180  3.861761       1.428818  2.188014       1.728137  18.63759 3.953183  14.27056 4.949674  4.367036       6.334582 
1 1 1 30 9  11 o 10.18437 3.052213  0.3064512      1.082595  -0.1765883     1.440476  0.9334225      1.641113  9.035264 4.004042  11.33348 4.607785  -2.298211      6.104427 
1 1 1 30 9  12 o 15.99814 3.627017  3.381633       1.281718  3.415439       1.556379  3.310388       2.259417  16.44133 4.570696  15.55495 5.632916  0.8863802      7.254034 
1 1 1 30 9  13 o 11.09793 4.562614  1.079206       1.627146  1.079206       1.627146  ?              ?         11.09793 4.562614  ?        ?         ?              ?        
1 1 1 30 10 0  o 4.540813 3.130816  -0.5376105     0.8916257 -0.5376105     0.8916257 -0.5376105     0.8916257 4.540813 3.130816  4.540813 3.130816  0.000000       0.000000 
1 1 1 30 10 1  o 7.940852 2.206366  0.1222985      0.5832869 0.8807414      0.7901194 -0.7860858     0.8647013 9.716765 3.349077  6.164938 2.873307  3.551827       4.412733 
1 1 1 30 10 2  o 9.528334 2.609732  0.3392390      0.6304609 0.4584997E-01  0.7197019 1.307092       1.307180  7.025126 2.970592  12.03154 4.291666  -5.006415      5.219465 
1 1 1 30 10 3  o 33.34356 1.269766  11.40287       0.7982844 11.87666       0.9891284 10.51775       1.351944  34.39341 1.437962  32.29371 2.093199  2.099697       2.539531 
1 1 1 30 10 4  o 32.12371 1.300642  10.32109       0.7833568 10.18467       0.9514369 10.60818       1.380250  31.83636 1.494262  32.41106 2.129287  -0.5747089     2.601285 
1 1 1 30 10 5  o 18.52324 2.674680  3.660212       0.9579381 3.875731       1.371013  3.454637       1.339012  19.08624 3.724490  17.96023 3.839769  1.126015       5.349360 
1 1 1 30 10 6  o 32.70255 1.452641  9.906872       0.7989226 9.215351       0.8971403 12.55650       1.756100  30.26665 1.482061  35.13844 2.498831  -4.871794      2.905282 
1 1 1 30 10 7  o 16.31992 2.603499  2.932038       0.7886568 3.095348       0.9430239 2.552053       1.438465  17.37343 2.713983  15.26640 4.443774  2.107026       5.206998 
1 1 1 30 10 8  o 21.33075 2.242493  4.412182       0.8988676 3.861065       1.073918  5.701596       1.642652  19.35439 2.774351  23.30710 3.523930  -3.952709      4.484987 
1 1 1 30 10 9  o 14.51705 3.456109  2.259241       1.185485  2.295254       1.602519  2.215710       1.761842  14.54953 4.772473  14.48457 5.000225  0.6495762E-01  6.912218 
1 1 1 30 10 10 o 10.73917 3.193560  0.4429308      1.148448  0.1875086      1.494566  0.8111944      1.794589  9.862277 4.229239  11.61606 4.786319  -1.753778      6.387120 
1 1 1 30 10 11 o 11.69499 3.250986  1.160809       1.114494  0.7307788      1.489349  1.708047       1.680101  10.58861 4.361189  12.80137 4.822412  -2.212757      6.501971 
1 1 1 30 10 12 o 12.92062 3.517577  1.896764       1.247789  1.624614       1.564971  2.371716       2.067411  12.06847 4.622694  13.77278 5.303215  -1.704307      7.035153 
1 1 1 30 10 13 o 13.25674 3.735842  1.937973       1.402622  1.545128       1.698058  2.781661       2.488471  12.00926 4.760552  14.50422 5.758751  -2.494958      7.471684 
1 1 1 30 11 0  o 7.363130 4.077148  0.7727454      0.8666896 0.7727454      0.8666896 0.7727454      0.8666896 7.363130 4.077148  7.363130 4.077148  0.000000       0.000000 
1 1 1 30 11 1  o 22.81722 1.691264  5.300694       0.6997877 5.353168       0.8326613 5.174495       1.291285  23.06449 1.805072  22.56994 2.860630  0.4945488      3.382527 
1 1 1 30 11 2  o 23.92686 1.520765  5.660431       0.7013829 5.364302       0.8716145 6.204462       1.181396  23.08125 1.888144  24.77246 2.384495  -1.691206      3.041530 
1 1 1 30 11 3  o 25.83584 1.592318  6.891101       0.7566208 7.137885       0.9160503 6.361324       1.342171  26.63545 1.719607  25.03623 2.680458  1.599218       3.184636 
1 1 1 30 11 4  o 14.62379 2.464084  2.305018       0.6710996 2.425174       0.7908000 1.995769       1.268665  15.45808 2.557885  13.78950 4.212370  1.668580       4.928168 
1 1 1 30 11 5  o 37.78036 1.348404  14.44623       0.9844739 14.59586       1.245345  14.19691       1.607483  38.08467 1.634969  37.47606 2.144680  0.6086044      2.696808 
1 1 1 30 11 6  o 16.60017 4.362124  2.025449       0.8522255 2.000098       0.8638621 2.947449       5.209734  13.66103 3.212192  19.53930 8.111370  -5.878273      8.724248 
1 1 1 30 11 7  f 12.57183 2.977226  1.603936       0.8544418 1.619210       1.051529  1.574250       1.465941  12.37725 3.846035  12.76641 4.545715  -0.3891573     5.954453 
1 1 1 30 11 8  o 26.69487 1.897301  7.784909       0.9133596 8.562549       1.114352  6.193147       1.594306  29.04041 1.918622  24.34933 3.273820  4.691082       3.794602 
1 1 1 30 11 9  o 9.628057 3.029960  -0.3605101     1.170231  -0.1995432     1.563528  -0.5655316     1.764563  9.577910 4.216615  9.678205 4.352333  -0.1002941     6.059921 
1 1 1 30 11 10 o 11.59093 3.174021  0.6343301      1.037891  -0.1800693     1.254593  2.400255       1.847440  8.515641 3.759968  14.66622 5.114712  -6.150576      6.348042 
1 1 1 30 11 11 o 10.88145 3.175545  0.2947100      1.234688  1.967394       1.767933  -1.297867      1.725079  13.32026 4.960846  8.442645 3.965648  4.877617       6.351091 
1 1 1 30 11 12 o 10.19386 3.274456  -0.4235751     1.356483  -1.024308      1.654296  0.8092050      2.369821  8.410132 3.938126  11.97760 5.232534  -3.567463      6.548913 
1 1 1 30 12 0  o 38.04599 1.493940  14.57313       1.132962  14.57313       1.132962  14.57313       1.132962  38.04599 1.493940  38.04599 1.493940  0.000000       0.000000 
1 1 1 30 12 1  o 9.904491 2.459790  0.8494325      0.6510512 1.356872       0.8254828 0.1431875E-01  1.058983  11.42956 3.379009  8.379425 3.575550  3.050132       4.919579 
1 1 1 30 12 2  o 9.029041 2.490097  0.4789152      0.6108596 0.3450277      0.7370682 0.7725903      1.091619  7.883069 3.132789  10.17501 3.871429  -2.291945      4.980194 
1 1 1 30 12 3  o 23.50144 1.642478  5.508344       0.6784926 5.420156       0.7870072 5.763632       1.339020  23.20629 1.695677  23.79660 2.813469  -0.5903111     3.284955 
1 1 1 30 12 4  o 13.37245 2.571249  1.816311       0.6743867 1.624714       0.8231455 2.207464       1.176132  12.37349 3.274644  14.37141 3.965096  -1.997916      5.142497 
1 1 1 30 12 5  o 27.42325 1.627801  8.221825       0.7887207 9.124344       0.9521294 6.248192       1.407995  30.10894 1.581141  24.73756 2.845864  5.371380       3.255603 
1 1 1 30 12 6  o 28.89814 1.512485  8.093619       0.7788337 7.660181       0.9032260 9.350174       1.537884  27.55072 1.639206  30.24556 2.542331  -2.694839      3.024970 
1 1 1 30 12 7  o 7.746677 2.509187  -0.6834364     0.8122706 -0.7716378     0.9823990 -0.4928396     1.444136  6.672287 3.091512  8.821068 3.953053  -2.148781      5.018373 
1 1 1 30 12 8  o 10.01644 2.918185  0.4077796      0.9348062 0.1068454      1.219107  0.8372253      1.456331  8.982375 3.834706  11.05050 4.399800  -2.068120      5.836370 
1 1 1 30 12 9  o 15.37469 3.446007  2.666015       1.219556  3.240334       1.593956  1.855107       1.894024  16.91641 4.593448  13.83296 5.138101  3.083458       6.892013 
1 1 1 30 12 10 o 18.59764 3.185730  4.052960       1.279605  5.860022       1.780797  2.123916       1.839920  23.17411 3.842211  14.02117 5.082610  9.152938       6.371461 
1 1 1 30 12 11 o 13.59433 3.356129  2.044652       1.197468  3.087859       1.657316  0.9051624      1.732109  15.88121 4.807256  11.30745 4.684517  4.573754       6.712258 
1 1 1 30 12 12 o 21.14068 3.646390  5.668823       1.411767  5.637442       1.630931  5.762617       2.819578  22.38121 3.643527  19.90015 6.317385  2.481060       7.292780 
1 1 1 30 13 0  o 7.309831 4.153278  0.7318012      0.9296744 0.7318012      0.9296744 0.7318012      0.9296744 7.309831 4.153278  7.309831 4.153278  0.000000       0.000000 
1 1 1 30 13 1  o 13.87497 2.555098  1.990870       0.7017655 1.757469       0.8915994 2.370883       1.137673  12.86608 3.409496  14.88386 3.806498  -2.017773      5.110195 
1 1 1 30 13 2  o 26.26035 1.746032  6.932592       0.9057430 8.601497       1.344229  5.544849       1.225778  29.15394 2.305398  23.36676 2.622910  5.787178       3.492065 
1 1 1 30 13 3  o 9.749660 2.640254  0.7034719      0.7144049 0.9237330      0.8800694 0.2778935      1.223314  10.03611 3.527268  9.463210 3.929650  0.5729017      5.280509 
1 1 1 30 13 4  o 8.255058 2.473614  0.1603229      0.6330913 0.2462838      0.7280598 -0.1062079     1.282007  7.558197 3.070351  8.951919 3.879175  -1.393722      4.947227 
1 1 1 30 13 5  o 25.83265 1.600009  7.052588       0.7507581 7.502718       0.9086188 6.084044       1.332822  27.27583 1.665612  24.38947 2.732371  2.886354       3.200018 
1 1 1 30 13 6  o 21.06328 1.976738  3.757658       0.7263927 3.043951       0.8190055 6.388848       1.572544  17.27908 2.369934  24.84748 3.164393  -7.568401      3.953475 
1 1 1 30 13 7  o 13.09307 4.023331  0.7916192      1.249627  0.8597889      1.306357  0.5747966E-01  4.287022  10.76688 4.201079  15.41927 6.862923  -4.652399      8.046662 
1 1 1 30 13 8  o 10.24007 3.056814  0.2626871      1.090412  -0.2741309     1.617322  0.7100564      1.476441  9.633257 4.259225  10.84689 4.385824  -1.213635      6.113628 
1 1 1 30 13 9  o 18.94852 3.021026  4.055589       1.112042  3.922471       1.678299  4.159775       1.484757  18.53678 4.553713  19.36027 3.971156  -0.8234863     6.042051 
1 1 1 30 13 10 o 7.975854 2.678127  -2.051676      1.210839  -0.7090903     1.651135  -3.613759      1.780999  8.981350 4.098890  6.970358 3.447978  2.010992       5.356254 
1 1 1 30 13 11 o 13.04469 3.312774  1.935289       1.118796  2.417676       1.567441  1.434274       1.597417  14.13130 4.719945  11.95808 4.649730  2.173224       6.625547 
1 1 1 30 13 12 o 14.33343 3.754592  2.672643       1.464085  3.172691       1.779967  1.626646       2.574375  15.58375 5.026738  13.08311 5.578508  2.500632       7.509184 
1 1 1 30 14 0  o 10.36308 4.389050  1.546902       0.9154413 1.546902       0.9154413 1.546902       0.9154413 10.36308 4.389050  10.36308 4.389050  0.000000       0.000000 
1 1 1 30 14 1  o 24.50962 1.558634  6.204412       0.7030275 6.426155       0.8515867 5.729875       1.245776  25.26801 1.685108  23.75123 2.622551  1.516779       3.117269 
1 1 1 30 14 2  o 11.78095 2.517545  1.371135       0.5685318 1.334619       0.6443042 1.499570       1.208339  11.23290 2.859739  12.32900 4.144156  -1.096099      5.035091 
1 1 1 30 14 3  o 22.70653 1.753654  5.479614       0.6937685 5.777213       0.8165323 4.707062       1.315591  23.95388 1.704384  21.45918 3.065335  2.494701       3.507307 
1 1 1 30 14 4  o 7.934425 2.411057  0.5241387E-01  0.6401523 0.1924889      0.7525782 -0.3141874     1.217498  7.511341 3.098024  8.357510 3.695271  -0.8461685     4.822114 
1 1 1 30 14 5  o 25.79580 1.672201  6.351050       0.7717692 5.868326       0.8936353 7.767727       1.530898  24.08315 1.855312  27.50845 2.782596  -3.425303      3.344402 
1 1 1 30 14 6  o 25.68116 1.719674  6.088387       0.7148178 5.677821       0.7916765 7.900198       1.663079  23.70782 1.669653  27.65450 3.006887  -3.946676      3.439347 
1 1 1 30 14 7  o 29.84159 1.826871  9.014422       1.050156  8.650715       1.307763  9.674774       1.762140  29.10605 2.246548  30.57713 2.881468  -1.471079      3.653742 
1 1 1 30 14 8  o 10.62191 3.036022  0.6022459      0.9892228 1.085787       1.549500  0.2695844      1.285217  11.75089 4.577346  9.492938 3.989691  2.257954       6.072045 
1 1 1 30 14 9  o 18.75929 4.669436  2.815682       1.530102  7.880074       4.509702  2.156832       1.626588  23.48993 8.006008  14.02864 4.808157  9.461287       9.338873 
1 1 1 30 14 10 o 13.72464 3.367625  2.003361       1.117818  1.416646       1.427253  2.934255       1.797784  11.88377 4.451055  15.56551 5.054871  -3.681742      6.735251 
1 1 1 30 14 11 o 14.15403 3.417496  2.568153       1.162431  2.682993       1.556500  2.423323       1.747957  14.48856 4.703317  13.81949 4.959428  0.6690645      6.834992 
1 1 1 30 14 12 o 17.63996 3.756151  4.432628       1.466548  4.911743       1.779397  3.417885       2.589592  19.74494 4.589166  15.53498 5.947625  4.209953       7.512302 
1 1 1 30 15 0  o 22.72144 2.209910  5.335825       0.9867979 5.335825       0.9867979 5.335825       0.9867979 22.72144 2.209910  22.72144 2.209910  0.000000       0.000000 
1 1 1 30 15 1  o 20.88891 3.275919  4.052371       1.076700  5.771774       2.630756  3.706412       1.180059  22.73619 5.772788  19.04162 3.098631  3.694571       6.551838 
1 1 1 30 15 2  o 11.76714 2.743689  1.250107       0.6519242 1.129331       0.7379599 1.679363       1.391237  10.47631 3.215232  13.05796 4.446751  -2.581645      5.487377 
1 1 1 30 15 3  o 28.05475 1.542329  8.131978       0.7465743 8.298782       0.8657954 7.648323       1.474278  28.71984 1.507312  27.38965 2.691305  1.330194       3.084657 
1 1 1 30 15 4  o 23.27461 1.855895  5.951472       0.7069098 6.318469       0.8119488 4.801935       1.437007  25.02814 1.622072  21.52108 3.338602  3.507061       3.711790 
1 1 1 30 15 5  f 25.10528 1.705523  5.933147       0.7377916 5.497295       0.8373641 7.445815       1.559971  23.31546 1.795727  26.89509 2.900102  -3.579630      3.411045 
1 1 1 30 15 6  o 25.86699 2.016964  6.736749       0.9925678 6.379261       1.214309  7.456458       1.722967  24.96810 2.431722  26.76589 3.218587  -1.797798      4.033928 
1 1 1 30 15 7  o 20.96568 4.419358  4.257993       1.244229  4.123136       1.287132  6.180377       4.859663  19.86432 3.239808  22.06704 8.223536  -2.202724      8.838717 
1 1 1 30 15 8  o 14.85937 3.103766  2.453213       0.9682409 2.485503       1.222757  2.398927       1.585423  14.96517 4.005140  14.75357 4.742606  0.2116022      6.207533 
1 1 1 30 15 9  o 15.48654 3.471848  2.742698       1.197110  2.388830       1.576322  3.224878       1.840048  14.48460 4.733303  16.48848 5.080430  -2.003879      6.943696 
1 1 1 30 15 10 o 14.91841 3.562622  2.700878       1.259825  2.566226       1.713981  2.859118       1.858051  14.59288 4.935658  15.24394 5.138907  -0.6510544     7.125243 
1 1 1 30 15 11 o 10.67188 3.175183  0.7572464      1.150434  0.7587265      1.563929  0.7555013      1.698281  10.55021 4.415952  10.79355 4.563607  -0.2433395     6.350365 
1 1 1 30 16 0  o 8.652419 4.654866  1.114267       1.099446  1.114267       1.099446  1.114267       1.099446  8.652419 4.654866  8.652419 4.654866  0.000000       0.000000 
1 1 1 30 16 1  o 26.26211 3.430572  6.475772       0.8080304 6.361366       0.8289654 8.655401       3.618292  25.13326 1.649140  27.39096 6.660002  -2.257702      6.861144 
1 1 1 30 16 2  o 13.41424 4.273266  0.9838651      0.7822493 1.063956       0.7870771 -5.484685      7.073429  10.28927 3.344646  16.53920 7.864895  -6.249930      8.546533 
1 1 1 30 16 3  o 9.284774 2.444732  0.7078354      0.5840028 0.7261702      0.7119370 0.6701186      1.021106  8.937806 3.169318  9.631742 3.723209  -0.6939354     4.889464 
1 1 1 30 16 4  o 24.66788 3.824769  7.660707       0.8103251 7.753707       0.8277342 5.519320       3.971881  27.73871 1.492020  21.59705 7.502619  6.141663       7.649537 
1 1 1 30 16 5  o 17.81561 4.204842  2.955088       1.002846  2.937320       1.026676  3.324543       4.681679  16.56849 3.212943  19.06273 7.771729  -2.494242      8.409683 
1 1 1 30 16 6  o 11.22756 2.851126  1.106372       0.8969269 1.871863       1.127515  -0.2128341     1.480159  13.14496 3.962339  9.310161 4.100678  3.834801       5.702253 
1 1 1 30 16 7  o 38.91925 1.583421  14.84775       1.188879  13.28175       1.468109  17.83117       2.026378  36.12962 2.031726  41.70888 2.429192  -5.579266      3.166842 
1 1 1 30 16 8  o 12.55505 3.284335  1.433105       1.127490  2.150435       1.595772  0.7180361      1.593255  14.06104 4.762419  11.04906 4.524024  3.011979       6.568670 
1 1 1 30 16 9  o 11.01289 3.257571  0.5500156      1.235209  1.253849       1.700569  -0.2360127     1.797125  12.06751 4.770241  9.958266 4.437551  2.109240       6.515141 
1 1 1 30 16 10 o 11.28433 4.658169  0.000000       0.000000  ?              ?         0.9362932      1.703064  ?        ?         11.28433 4.658169  ?              ?        
1 1 1 30 16 11 o 11.56869 3.325897  1.200731       1.202931  1.368881       1.579631  0.9685965      1.855994  11.71673 4.608257  11.42065 4.796910  0.2960739      6.651795 
1 1 1 30 17 0  o 6.307967 3.742833  0.4782839      0.8038402 0.4782839      0.8038402 0.4782839      0.8038402 6.307967 3.742833  6.307967 3.742833  0.000000       0.000000 
1 1 1 30 17 1  o 7.930023 2.402655  0.7437972E-01  0.6369814 0.2067297      0.7548950 -0.2528200     1.186947  7.541232 3.105292  8.318814 3.667176  -0.7775826     4.805311 
1 1 1 30 17 2  o 13.89717 2.591578  2.081029       0.6456388 2.117177       0.7294155 1.950226       1.387532  14.16230 2.672867  13.63204 4.440820  0.5302572      5.183155 
1 1 1 30 17 3  o 40.95492 1.216203  17.19511       0.8804305 17.49414       1.033046  16.40136       1.683077  41.71534 1.238208  40.19449 2.093667  1.520847       2.432406 
1 1 1 30 17 4  o 14.19527 2.902414  2.158948       0.8686658 1.849766       1.159469  2.554517       1.311486  13.14423 4.029408  15.24632 4.178505  -2.102095      5.804829 
1 1 1 30 17 5  o 24.66891 1.973072  6.000426       0.9249112 5.445103       1.122425  7.175216       1.632542  23.05978 2.433728  26.27803 3.106287  -3.218243      3.946144 
1 1 1 30 17 6  o 10.70294 3.029329  0.7378548      0.9919702 1.174738       1.215732  -0.1323789     1.715826  11.29237 4.127739  10.11351 4.434988  1.178862       6.058659 
1 1 1 30 17 7  o 10.02692 2.903753  0.4797052      0.9480624 0.9482140      1.196103  -0.3120858     1.554945  10.67767 4.055455  9.376163 4.156971  1.301510       5.807506 
1 1 1 30 17 8  o 33.02139 1.909220  11.38489       1.253949  12.84997       1.788354  9.967966       1.758721  35.19173 2.540872  30.85105 2.850343  4.340679       3.818440 
1 1 1 30 17 9  o 9.853380 3.054881  -0.1618266     1.197171  0.8492643      1.685841  -1.190412      1.700364  11.18892 4.627616  8.517840 3.989281  2.671079       6.109763 
1 1 1 30 17 10 o 12.69938 3.356925  1.514751       1.250038  3.283824       1.866474  0.7583677E-01  1.683320  15.71018 5.150541  9.688576 4.306705  6.021605       6.713850 
1 1 1 30 17 11 o 11.75417 3.982974  -0.6887737     1.762859  1.691024       4.765989  -1.065967      1.897428  14.59050 6.779099  8.917832 4.183315  5.672667       7.965947 
1 1 1 30 18 0  o 6.448714 3.786104  0.5259674      0.8083770 0.5259674      0.8083770 0.5259674      0.8083770 6.448714 3.786104  6.448714 3.786104  0.000000       0.000000 
1 1 1 30 18 1  f 34.17431 1.290617  11.53061       0.8268350 11.03192       0.9976391 12.62465       1.477660  33.08439 1.507719  35.26423 2.095125  -2.179840      2.581234 
1 1 1 30 18 2  f 23.02244 1.699175  4.843795       0.6745716 4.362378       0.7626846 6.573625       1.445725  20.76432 1.836527  25.28056 2.859362  -4.516233      3.398350 
1 1 1 30 18 3  o 31.02933 1.622239  9.817640       1.001603  9.850753       1.351801  9.777334       1.491432  31.11781 2.172069  30.94085 2.410135  0.1769657      3.244477 
1 1 1 30 18 4  o 23.28604 3.533938  8.800589       1.391985  10.04758       1.493890  0.5845643      3.834578  31.34490 2.382987  15.22718 6.654041  16.11772       7.067877 
1 1 1 30 18 5  o 14.55707 2.946466  2.311893       0.8826396 2.227680       1.118961  2.450590       1.436012  14.23450 3.841252  14.87964 4.468942  -0.6451387     5.892933 
1 1 1 30 18 6  o 21.37095 2.453399  4.241121       0.9600133 3.507079       1.117165  6.313562       1.877145  18.37030 3.040684  24.37160 3.851092  -6.001303      4.906798 
1 1 1 30 18 7  o 25.42209 2.462840  6.857997       1.252036  6.760470       1.752826  6.959593       1.789022  25.24222 3.472012  25.60195 3.493918  -0.3597279     4.925680 
1 1 1 30 18 8  o 28.91356 2.240807  8.883712       1.292281  9.003288       1.902785  8.781340       1.760606  29.03414 3.276806  28.79299 3.057353  0.2411499      4.481614 
1 1 1 30 18 9  o 21.25482 3.042336  5.404056       1.272257  7.501269       1.802785  3.323240       1.795723  26.16109 3.445545  16.34855 5.015123  9.812544       6.084672 
1 1 1 30 18 10 o 29.07172 3.434814  0.000000       0.000000  ?              ?         9.422501       1.997119  ?        ?         29.07172 3.434814  ?              ?        
1 1 1 30 18 11 o 11.26758 3.825048  -0.3531538     1.647558  -1.039397      5.021733  -0.2703763     1.744097  13.17160 6.356288  9.363562 4.256945  3.808035       7.650096 
1 1 1 30 19 0  o 30.79456 2.373182  9.745467       1.444487  9.745467       1.444487  9.745467       1.444487  30.79456 2.373182  30.79456 2.373182  0.000000       0.000000 
1 1 1 30 19 1  o 41.47588 1.205230  17.14978       0.9196612 16.79365       1.097432  17.98980       1.685437  40.84523 1.343403  42.10652 2.001397  -1.261292      2.410461 
1 1 1 30 19 2  o 21.68109 4.114446  6.001795       1.900817  7.310376       2.290361  3.105867       3.407199  25.70003 4.624424  17.66216 6.806569  8.037870       8.228892 
1 1 1 30 19 3  o 30.89105 1.704723  9.746782       1.051613  9.437072       1.440142  10.10057       1.539206  30.37813 2.370360  31.40397 2.450655  -1.025845      3.409446 
1 1 1 30 19 4  o 9.918219 2.943485  0.3079338      0.9874057 0.5185589      1.429335  0.1156608      1.365646  10.37101 4.272136  9.465425 4.050341  0.9055882      5.886969 
1 1 1 30 19 5  o 8.369734 2.655790  -0.4385292     0.9186860 0.1020037E-01  1.141157  -1.264970      1.548670  8.542829 3.680296  8.196640 3.829921  0.3461885      5.311579 
1 1 1 30 19 6  o 8.635936 2.849231  -1.370742      1.220039  -1.794477      1.837183  -1.036449      1.631808  8.573679 4.046139  8.698193 4.012634  -0.1245136     5.698462 
1 1 1 30 19 7  o 10.09205 3.024654  0.3173418      1.066319  0.6656217      1.484775  -0.5361735E-01 1.532355  10.62338 4.361448  9.560727 4.191886  1.062655       6.049309 
1 1 1 30 19 8  o 13.79149 3.307878  2.157155       1.122297  1.447881       1.621069  2.810049       1.555307  12.21861 4.697814  15.36436 4.658194  -3.145746      6.615757 
1 1 1 30 19 9  o 10.51953 3.411513  -1.976840      1.386674  2.443994       2.851081  -3.346634      1.587030  14.60455 6.027796  6.434520 3.196774  8.170028       6.823027 
1 1 1 30 19 10 o 24.86021 3.850157  0.000000       0.000000  ?              ?         7.079570       1.914315  ?        ?         24.86021 3.850157  ?              ?        
1 1 1 30 20 0  o 41.18676 1.908666  17.19499       1.565001  17.19499       1.565001  17.19499       1.565001  41.18676 1.908666  41.18676 1.908666  0.000000       0.000000 
1 1 1 30 20 1  o 17.14231 2.206861  3.022551       0.6047841 2.960090       0.6793502 3.261146       1.327756  17.06892 1.990022  17.21571 3.939639  -0.1467953     4.413722 
1 1 1 30 20 2  o 13.61224 3.030334  2.002724       0.9198273 2.057435       1.268191  1.941993       1.336131  13.75094 4.213826  13.47353 4.356073  0.2774067      6.060668 
1 1 1 30 20 3  f 9.750962 2.798236  0.2998075      0.9167774 1.165379       1.247697  -0.7158698     1.351561  11.32972 4.177711  8.172205 3.723872  3.157515       5.596471 
1 1 1 30 20 4  o 18.52307 2.666876  3.629061       0.9705526 2.513248       1.293984  5.064114       1.467463  15.05646 4.161165  21.98969 3.336707  -6.933228      5.333752 
1 1 1 30 20 5  o 23.06846 2.582206  5.656881       1.161414  6.462609       1.718553  4.979535       1.575703  24.77295 3.468608  21.36397 3.826213  3.408974       5.164412 
1 1 1 30 20 6  o 12.19454 3.375977  1.198321       1.219548  1.743114       1.683234  0.5963271      1.769393  13.18305 4.853241  11.20603 4.694137  1.977023       6.751954 
1 1 1 30 20 7  o 13.65958 4.638247  0.000000       0.000000  ?              ?         2.084813       1.513643  ?        ?         13.65958 4.638247  ?              ?        
1 1 1 30 20 8  o 12.39788 3.653536  1.273624       1.299244  0.4815434      3.097698  1.442708       1.431215  12.93024 5.792183  11.86552 4.454651  1.064717       7.307072 
1 1 1 30 20 9  o 10.72171 3.449290  0.1714630      1.458963  -1.845708      3.319648  0.6543619      1.624235  11.02556 5.283025  10.41787 4.436220  0.6076946      6.898580 
1 1 1 30 20 10 o 19.79595 6.110554  0.000000       0.000000  ?              ?         5.814970       2.660266  ?        ?         19.79595 6.110554  ?              ?        
1 1 1 30 21 0  o 23.90390 2.985569  6.080602       1.390982  6.080602       1.390982  6.080602       1.390982  23.90390 2.985569  23.90390 2.985569  0.000000       0.000000 
1 1 1 30 21 1  o 26.19387 1.888356  7.078448       0.9816021 8.221976       1.409377  6.001172       1.367941  28.30173 2.489913  24.08602 2.839699  4.215712       3.776712 
1 1 1 30 21 2  o 12.03498 3.061669  1.341409       0.9711610 0.6982325      1.408560  1.924195       1.340802  10.65580 4.294016  13.41417 4.365398  -2.758368      6.123339 
1 1 1 30 21 3  o 10.02239 2.838264  0.3093567      0.9473619 1.377191       1.318739  -0.8294257     1.361844  11.98088 4.306897  8.063902 3.697783  3.916980       5.676527 
1 1 1 30 21 4  o 13.95577 3.998294  1.658212       1.363757  -1.865900      4.520767  2.011018       1.430394  14.21647 6.604191  13.69506 4.508889  0.5214071      7.996588 
1 1 1 30 21 5  o 12.74515 3.051572  1.417367       1.115038  -0.7075816     1.706257  3.001281       1.473113  9.257240 4.209116  16.23305 4.419468  -6.975811      6.103143 
1 1 1 30 21 6  o 13.49478 4.221052  -0.4025989     1.568200  4.084598       4.231425  -1.117046      1.688434  18.32169 7.417966  8.667879 4.030250  9.653809       8.442104 
1 1 1 30 21 7  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 30 21 8  f 15.61097 3.567947  3.410619       1.367249  0.4529251      3.167305  4.087993       1.515749  12.73368 5.772885  18.48826 4.194613  -5.754578      7.135893 
1 1 1 30 21 9  o 10.73178 3.691330  -2.981755      2.077742  0.1159233E-01  3.973442  -4.108252      2.437550  13.23874 6.165990  8.224807 4.060079  5.013937       7.382661 
1 1 1 30 22 0  o 20.08605 4.455124  4.710515       1.562283  4.710515       1.562283  4.710515       1.562283  20.08605 4.455124  20.08605 4.455124  0.000000       0.000000 
1 1 1 30 22 1  o 10.30556 2.972131  0.5703534      0.9679613 0.5309036      1.395406  0.6069423      1.343856  10.30281 4.228712  10.30832 4.177588  -0.5507469E-02 5.944262 
1 1 1 30 22 2  f 10.45331 2.978635  0.5993717      0.9802676 1.103149       1.357534  0.5049802E-01  1.416992  11.39647 4.322806  9.510139 4.099075  1.886333       5.957270 
1 1 1 30 22 3  o 13.65810 3.815292  1.603487       1.539787  -4.493049      4.268390  2.515550       1.650953  12.25225 5.899702  15.06395 4.839352  -2.811696      7.630583 
1 1 1 30 22 4  o 13.51623 4.001750  1.374853       1.381835  -0.9433033     4.369278  1.632487       1.456600  14.34985 6.598339  12.68261 4.529672  1.667241       8.003499 
1 1 1 30 22 5  o 28.01336 4.149515  11.85965       1.731859  6.155139       4.454626  12.87541       1.879734  20.89369 7.856041  35.13302 2.675167  -14.23933      8.299030 
1 1 1 30 22 6  o 40.80284 3.839038  23.62376       2.310094  12.07639       4.209943  28.59854       2.763258  29.38812 7.207775  52.21756 2.645908  -22.82944      7.678076 
1 1 1 30 22 7  o 12.70150 5.357050  0.000000       0.000000  ?              ?         1.206393       2.330670  ?        ?         12.70150 5.357050  ?              ?        
1 1 1 30 22 8  o 15.06369 4.306726  2.997615       2.002725  2.435004       3.378379  3.302454       2.486792  14.59360 6.310184  15.53377 5.862859  -0.9401722     8.613451 
1 1 1 30 22 9  o 12.72509 4.192695  -0.1484917     1.982894  3.591999       4.580260  -1.011235      2.199716  15.81850 7.065656  9.631677 4.515671  6.186826       8.385390 
1 1 1 30 23 0  o 16.53107 4.961135  3.492944       1.426759  3.492944       1.426759  3.492944       1.426759  16.53107 4.961135  16.53107 4.961135  0.000000       0.000000 
1 1 1 30 23 1  o 8.662203 3.921310  0.000000       0.000000  ?              ?         -0.5920085     1.456115  ?        ?         8.662203 3.921310  ?              ?        
1 1 1 30 23 2  o 13.76971 4.074861  1.423826       1.272635  -0.6426751     4.707457  1.586767       1.321856  15.10891 6.906008  12.43051 4.327240  2.678408       8.149721 
1 1 1 30 23 3  o 13.19919 4.115026  0.7511150      1.389531  0.7582616      4.466233  0.7503492      1.462094  15.63559 6.980735  10.76280 4.359253  4.872795       8.230052 
1 1 1 30 23 4  o 18.53799 3.768862  4.481517       1.390641  2.071836       3.624283  4.897535       1.505907  15.73679 6.660853  21.33919 3.528502  -5.602395      7.537724 
1 1 1 30 23 5  o 17.71411 4.726247  4.042685       2.339223  2.756089       3.805506  4.824070       2.965677  16.36050 6.870125  19.06771 6.492382  -2.707205      9.452494 
1 1 1 30 23 6  o 12.87848 5.875505  -0.2449526E-01 3.386812  -0.2449526E-01 3.386812  ?              ?         12.87848 5.875505  ?        ?         ?              ?        
1 1 1 30 23 7  o 23.48766 6.044789  0.000000       0.000000  ?              ?         7.908842       2.855623  ?        ?         23.48766 6.044789  ?              ?        
1 1 1 30 23 8  o 13.91910 4.396920  1.505809       2.290501  1.870845       4.481234  1.376715       2.664915  14.85878 6.773447  12.97942 5.608212  1.879356       8.793840 
1 1 1 30 24 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 30 24 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 30 24 2  o 17.74854 7.386838  3.403092       4.337829  3.403092       4.337829  ?              ?         17.74854 7.386838  ?        ?         ?              ?        
1 1 1 30 24 3  o 13.21637 6.178720  -1.435093      4.037463  -1.435093      4.037463  ?              ?         13.21637 6.178720  ?        ?         ?              ?        
1 1 1 30 24 4  o 11.92815 5.514451  0.000000       0.000000  ?              ?         -0.9679114     3.103337  ?        ?         11.92815 5.514451  ?              ?        
1 1 1 30 24 5  o 15.91705 4.401315  3.043525       2.134018  1.386104       3.165648  4.424089       2.889180  13.91333 6.063162  17.92076 6.381565  -4.007434      8.802630 
1 1 1 30 24 6  o 13.22848 5.983491  0.8294880      3.383430  0.8294880      3.383430  ?              ?         13.22848 5.983491  ?        ?         ?              ?        
1 1 1 30 24 7  f 11.47411 5.285325  0.000000       0.000000  ?              ?         -0.4125281     2.817356  ?        ?         11.47411 5.285325  ?              ?        
1 1 1 30 24 8  o 10.76404 3.648172  -2.081118      2.315068  -6.565924      4.271146  -0.2153865     2.754845  10.23524 5.106914  11.29285 5.211148  -1.057611      7.296344 
1 1 1 30 25 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 30 25 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 30 25 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 30 25 3  o 11.82085 5.429169  -0.6358956     2.948628  -0.6358956     2.948628  ?              ?         11.82085 5.429169  ?        ?         ?              ?        
1 1 1 30 25 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 30 25 5  o 11.01843 3.690394  -1.542054      2.174224  -1.660520      3.215749  -1.442297      2.950926  11.16054 5.305182  10.87632 5.131381  0.2842226      7.380788 
1 1 1 30 25 6  o 10.68942 5.228267  -3.906680      3.733731  -3.906680      3.733731  ?              ?         10.68942 5.228267  ?        ?         ?              ?        
1 1 1 30 25 7  o 8.412989 4.140749  0.000000       0.000000  ?              ?         -3.485918      2.414793  ?        ?         8.412989 4.140749  ?              ?        
1 1 1 30 26 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 30 26 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 30 26 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 30 26 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 30 26 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 30 26 5  o 10.56621 5.168813  -3.903108      3.653035  -3.903108      3.653035  ?              ?         10.56621 5.168813  ?        ?         ?              ?        
1 1 1 30 26 6  o 14.28159 6.485340  1.736560       4.022362  1.736560       4.022362  ?              ?         14.28159 6.485340  ?        ?         ?              ?        
1 1 1 30 27 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 30 27 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 30 27 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 30 27 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 30 27 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 30 27 5  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 30 27 6  o 16.35135 7.010114  4.352444       4.104330  4.352444       4.104330  ?              ?         16.35135 7.010114  ?        ?         ?              ?        
1 1 1 30 28 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 30 28 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 30 28 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 30 28 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 30 28 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 30 29 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 30 29 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 30 29 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 30 29 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 31 0  1  o 7.962392 3.255123  0.6400192      0.8901906 -0.1183512     1.250896  1.418163       1.267099  6.217392 4.096977  9.707392 5.059454  0.000000       0.000000 
1 1 1 31 0  2  o 10.39169 3.408720  1.659570       0.9021855 0.4579347      1.607240  2.212368       1.090129  7.957913 4.991199  12.82548 4.643859  0.000000       0.000000 
1 1 1 31 0  3  o 17.49700 3.567609  3.441797       1.105111  3.441797       1.105111  3.441797       1.105111  17.49700 3.567609  17.49700 3.567609  0.000000       0.000000 
1 1 1 31 0  4  o 8.629589 4.211952  0.2131585      1.000327  -1.771457      4.752379  0.3051651      1.023252  10.85717 7.412324  6.402010 4.002450  0.000000       0.000000 
1 1 1 31 0  5  o 15.17911 4.024374  3.858669       1.194622  -3.576939      5.290468  4.258171       1.226295  10.50522 7.322661  19.85300 3.340807  0.000000       0.000000 
1 1 1 31 0  6  o 15.56769 5.904394  2.266545       1.207441  6.220388       5.966796  2.097723       1.232949  19.12312 10.65341  12.01227 5.094340  0.000000       0.000000 
1 1 1 31 0  7  o 7.595388 4.647425  0.6007404      1.317176  0.6007404      1.317176  0.6007404      1.317176  7.595388 4.647425  7.595388 4.647425  0.000000       0.000000 
1 1 1 31 0  8  o 8.287951 4.425114  -2.300119      1.421716  -1.370581      5.882813  -2.357777      1.465146  11.99710 8.205719  4.578803 3.315527  0.000000       0.000000 
1 1 1 31 0  9  o 7.389146 3.315873  0.3525561      1.004454  0.2622062      1.274678  0.5005678      1.631490  6.830392 4.354194  7.947899 5.002104  0.000000       0.000000 
1 1 1 31 0  10 o 7.997655 3.470023  0.5834823      1.110732  1.236855       1.434706  -0.3939979     1.754835  9.095734 5.162585  6.899577 4.638098  0.000000       0.000000 
1 1 1 31 0  11 f 7.177468 3.317956  -0.2225654E-01 1.198466  0.7791959      1.459425  -1.681920      2.100163  7.997823 4.892805  6.357113 4.482834  0.000000       0.000000 
1 1 1 31 0  12 o 10.74819 6.631818  1.970334       2.726565  1.970334       2.726565  1.970334       2.726565  10.74819 6.631818  10.74819 6.631818  0.000000       0.000000 
1 1 1 31 0  13 o 9.947977 4.269412  1.308320       1.398831  0.7557324      1.652354  2.706128       2.628004  8.029000 5.045585  11.86695 6.888655  0.000000       0.000000 
1 1 1 31 1  0  o 5.046175 3.312126  -0.5818170E-01 0.8072776 -0.5818170E-01 0.8072776 -0.5818170E-01 0.8072776 5.046175 3.312126  5.046175 3.312126  0.000000       0.000000 
1 1 1 31 1  1  o 10.87542 2.489800  1.151707       0.6271665 1.483284       0.9075384 0.8486032      0.8676972 11.94811 3.545471  9.802722 3.496577  2.145391       4.979600 
1 1 1 31 1  2  o 8.451650 2.430055  0.3032947      0.6452330 0.4301777      0.8839536 0.1585890      0.9439976 8.664583 3.434738  8.238716 3.438495  0.4258671      4.860110 
1 1 1 31 1  3  o 29.12996 1.260612  8.530576       0.7334224 7.924062       1.022090  9.174373       1.053034  28.05959 1.821284  30.20033 1.743415  -2.140745      2.521224 
1 1 1 31 1  4  o 19.42307 2.118436  3.924704       0.7929581 4.648726       1.125551  3.211234       1.117319  21.40268 2.629463  17.44347 3.322199  3.959204       4.236872 
1 1 1 31 1  5  o 28.56131 1.558501  8.255578       0.8886361 8.109667       1.289544  8.387524       1.226283  28.31014 2.277531  28.81248 2.128041  -0.5023441     3.117003 
1 1 1 31 1  6  o 14.15749 2.868297  2.160433       0.8543930 1.931145       1.289333  2.339947       1.140837  13.57789 4.266757  14.73709 3.834487  -1.159206      5.736594 
1 1 1 31 1  7  o 23.59061 2.098005  5.681521       0.9754927 7.155101       1.450961  4.466097       1.317750  26.40646 2.747361  20.77476 3.171515  5.631701       4.196010 
1 1 1 31 1  8  f 13.79574 3.160213  2.006180       1.002060  2.423589       1.464444  1.638674       1.374118  14.85090 4.523584  12.74059 4.414179  2.110307       6.320427 
1 1 1 31 1  9  o 30.78557 1.736507  9.396200       0.9965835 8.862119       1.193780  10.62426       1.810215  29.51419 2.022384  32.05696 2.823436  -2.542770      3.473014 
1 1 1 31 1  10 o 11.22321 2.798148  1.247078       0.7889358 1.501510       1.098323  0.9758596      1.133978  11.90933 3.950996  10.53710 3.963353  1.372228       5.596296 
1 1 1 31 1  11 o 12.19815 3.253177  1.525302       1.075028  0.5590191      2.052463  1.890611       1.261983  11.47379 4.939247  12.92250 4.235147  -1.448717      6.506353 
1 1 1 31 1  12 o 24.19468 2.166003  6.419096       1.033170  6.637945       1.608424  6.265365       1.348062  24.36384 3.300844  24.02552 2.805479  0.3383179      4.332006 
1 1 1 31 1  13 o 14.74551 3.731784  2.901282       1.395642  3.038186       1.847649  2.719380       2.129746  15.11030 5.124505  14.38073 5.426260  0.7295780      7.463568 
1 1 1 31 2  0  o 12.77746 3.802051  2.028207       0.8443298 2.028207       0.8443298 2.028207       0.8443298 12.77746 3.802051  12.77746 3.802051  0.000000       0.000000 
1 1 1 31 2  1  o 25.78012 1.254093  6.693059       0.6454335 6.820967       0.8914621 6.552142       0.9357059 26.04454 1.711419  25.51570 1.833588  0.5288372      2.508187 
1 1 1 31 2  2  o 11.90985 2.649176  1.460428       0.7089673 1.137859       1.114950  1.679386       0.9185975 11.20006 3.966719  12.61964 3.512501  -1.419582      5.298351 
1 1 1 31 2  3  o 10.81270 2.646248  1.087753       0.6909711 1.048245       0.9039674 1.143278       1.071654  10.50305 3.584416  11.12234 3.893903  -0.6192865     5.292497 
1 1 1 31 2  4  o 22.98508 1.872201  5.417588       0.8511482 6.142129       1.181481  4.635847       1.227233  24.62991 2.398468  21.34024 2.875396  3.289669       3.744402 
1 1 1 31 2  5  o 31.47509 1.562188  10.02249       0.9819780 10.11961       1.356671  9.915627       1.423168  31.64550 2.143544  31.30468 2.273091  0.3408241      3.124376 
1 1 1 31 2  6  o 13.06475 3.803911  0.9395273      1.129461  1.095189       3.309494  0.9190072      1.201603  15.36005 6.426179  10.76944 4.072243  4.590605       7.607821 
1 1 1 31 2  7  o 14.04153 2.974703  2.091928       0.9306013 1.394400       1.306756  2.809703       1.325584  12.08409 4.292915  15.99897 4.119018  -3.914881      5.949406 
1 1 1 31 2  8  o 15.50461 3.154207  2.666551       1.032977  2.434706       1.459451  2.899286       1.462254  14.87654 4.512778  16.13269 4.408050  -1.256150      6.308413 
1 1 1 31 2  9  o 9.797091 2.924215  0.2744238      0.9243248 0.2053231      1.118612  0.4231659      1.641175  8.838103 3.718658  10.75608 4.513947  -1.917975      5.848430 
1 1 1 31 2  10 o 8.006127 2.597987  -0.6756201     0.9020790 -0.8505695     1.564330  -0.5884608     1.104153  8.639158 3.962238  7.373096 3.361372  1.266062       5.195974 
1 1 1 31 2  11 o 12.22899 2.980145  1.615290       0.8962555 2.045392       1.275804  1.196211       1.259349  13.33907 4.251019  11.11891 4.177786  2.220160       5.960290 
1 1 1 31 2  12 o 9.733711 2.964546  0.1191271      1.100585  -0.9622024     1.528496  1.283379       1.586020  8.045709 3.770690  11.42171 4.575590  -3.376006      5.929091 
1 1 1 31 2  13 o 8.877625 3.017911  -1.731392      1.483426  -1.278117      1.776466  -2.775541      2.696232  8.399309 3.969137  9.355940 4.547208  -0.9566307     6.035822 
1 1 1 31 3  0  o 7.506614 4.067518  0.8215247      0.8444108 0.8215247      0.8444108 0.8215247      0.8444108 7.506614 4.067518  7.506614 4.067518  0.000000       0.000000 
1 1 1 31 3  1  o 8.553888 2.461697  0.2849219      0.6528612 0.4970375      1.019963  0.1376984      0.8497414 9.293636 3.687818  7.814141 3.261873  1.479495       4.923394 
1 1 1 31 3  2  o 14.15170 2.334546  2.164916       0.6578368 2.719146       0.9042622 1.541852       0.9587723 16.11840 2.911711  12.18501 3.649981  3.933386       4.669092 
1 1 1 31 3  3  o 14.16047 2.936900  2.151256       0.9841670 0.5695482      1.573768  3.167075       1.261205  11.08506 4.510419  17.23587 3.762666  -6.150815      5.873801 
1 1 1 31 3  4  o 12.61769 2.714637  1.456390       0.8558339 0.1419047      1.210521  2.770056       1.210143  9.160130 3.861956  16.07525 3.816060  -6.915117      5.429274 
1 1 1 31 3  5  o 10.89777 2.852615  0.9792162      0.8281537 1.144989       1.188638  0.8228337      1.154481  11.34558 4.087898  10.44996 3.979791  0.8956175      5.705230 
1 1 1 31 3  6  o 14.17778 2.940742  2.110935       0.8998371 1.601989       1.228038  2.701018       1.322308  12.58514 4.177797  15.77041 4.139790  -3.185271      5.881484 
1 1 1 31 3  7  o 26.30674 1.938839  7.122574       1.015430  7.379239       1.388165  6.827179       1.489225  26.85535 2.584522  25.75814 2.890785  1.097216       3.877679 
1 1 1 31 3  8  o 9.855722 2.879343  0.3777995      0.9410957 0.8268040      1.241445  -0.2288395     1.443002  10.53107 4.098181  9.180371 4.045662  1.350703       5.758687 
1 1 1 31 3  9  o 10.69953 3.354226  -0.3633453     1.448345  -4.552269      3.110489  0.7962973      1.636589  10.01113 4.871428  11.38792 4.612215  -1.376792      6.708453 
1 1 1 31 3  10 o 16.31554 2.531496  2.949542       0.8082719 3.639152       1.160149  2.299099       1.126722  18.30030 3.289411  14.33077 3.848852  3.969533       5.062992 
1 1 1 31 3  11 o 16.49817 3.100240  3.239209       1.031520  3.293609       1.338340  3.159602       1.618975  16.83625 4.023561  16.16008 4.717723  0.6761761      6.200480 
1 1 1 31 3  12 o 12.68312 3.226258  1.860137       1.025159  2.217525       1.652001  1.636322       1.307331  13.42463 4.821016  11.94161 4.288678  1.483020       6.452515 
1 1 1 31 3  13 o 10.90353 3.458882  0.2942295      1.557264  0.8563319      1.892684  -0.8837538     2.739933  11.11703 4.763043  10.69002 5.016860  0.4270124      6.917764 
1 1 1 31 4  0  o 9.376753 4.719911  1.327762       1.080396  1.327762       1.080396  1.327762       1.080396  9.376753 4.719911  9.376753 4.719911  0.000000       0.000000 
1 1 1 31 4  1  o 17.79630 1.845062  3.161376       0.6518394 2.761673       0.8641346 3.689075       0.9929011 16.50968 2.617054  19.08291 2.601545  -2.573233      3.690123 
1 1 1 31 4  2  o 18.85024 2.236301  3.635601       0.7766234 3.814853       1.348387  3.546618       0.9500277 18.98409 3.682791  18.71639 2.537956  0.2677002      4.472602 
1 1 1 31 4  3  o 35.35863 1.295446  12.34467       0.8536544 11.94043       1.026584  13.25067       1.536865  34.47852 1.488729  36.23875 2.120473  -1.760227      2.590891 
1 1 1 31 4  4  o 32.51930 1.361210  10.54293       0.8405995 10.28824       1.031635  11.04610       1.450032  31.98167 1.612854  33.05694 2.193234  -1.075275      2.722421 
1 1 1 31 4  5  o 19.90817 2.296192  4.103816       0.8773778 3.126021       1.194768  5.248294       1.292598  17.11895 3.603050  22.69740 2.847458  -5.578449      4.592383 
1 1 1 31 4  6  o 16.76081 2.709024  3.007502       0.8871380 2.656940       1.190757  3.444816       1.329958  15.66341 3.828181  17.85821 3.834093  -2.194802      5.418047 
1 1 1 31 4  7  o 9.976439 2.874509  0.2694779      0.9334975 -0.4288253     1.247469  1.158128       1.407256  8.243490 3.684629  11.70939 4.413017  -3.465898      5.749018 
1 1 1 31 4  8  o 8.528154 2.671007  -0.3627828     0.8522843 -0.6245440     1.039729  0.1733544      1.488009  7.116625 3.249847  9.939684 4.239766  -2.823059      5.342014 
1 1 1 31 4  9  o 16.07915 3.086875  2.730139       0.9621450 2.427050       1.158857  3.402622       1.726174  14.84056 3.866162  17.31774 4.813313  -2.477179      6.173750 
1 1 1 31 4  10 f 13.62952 3.379977  2.059748       1.257864  2.929319       1.413815  -1.242437      2.755121  16.00081 4.317741  11.25823 5.201355  4.742580       6.759955 
1 1 1 31 4  11 o 13.64429 2.889767  2.158765       0.8913431 1.357972       1.290039  2.890304       1.232994  11.50909 4.247303  15.77949 3.919621  -4.270401      5.779534 
1 1 1 31 4  12 o 13.47982 3.840401  2.062602       1.574399  2.241760       1.964827  1.741222       2.631569  13.62990 5.191615  13.32975 5.660552  0.3001480      7.680801 
1 1 1 31 5  0  o 21.81517 2.252319  4.932098       0.9639059 4.932098       0.9639059 4.932098       0.9639059 21.81517 2.252319  21.81517 2.252319  0.000000       0.000000 
1 1 1 31 5  1  f 23.16418 2.044640  5.431469       0.9437787 4.817025       1.295456  6.126459       1.377752  21.76243 2.976359  24.56593 2.804192  -2.803503      4.089280 
1 1 1 31 5  2  o 16.55443 1.960164  2.834058       0.6289551 2.919660       0.8460786 2.728323       0.9403205 16.98507 2.490654  16.12378 3.027477  0.8612900      3.920328 
1 1 1 31 5  3  o 28.32021 1.507906  8.213410       0.7979214 8.440628       0.9765300 7.756958       1.384084  28.96769 1.685550  27.67274 2.500808  1.294952       3.015812 
1 1 1 31 5  4  o 32.83652 1.359601  10.44107       0.8624150 9.330253       1.066767  12.53673       1.465243  30.43907 1.752299  35.23397 2.079305  -4.794893      2.719202 
1 1 1 31 5  5  o 8.231578 2.529798  -0.1840365     0.7711085 -0.4233379     1.014340  0.1436133      1.186904  7.391216 3.312619  9.071939 3.824404  -1.680724      5.059596 
1 1 1 31 5  6  o 11.28618 2.926759  1.111271       0.8654696 0.9595866      1.184351  1.285091       1.267826  10.79350 4.052276  11.77885 4.224064  -0.9853439     5.853517 
1 1 1 31 5  7  o 14.23569 3.038358  2.203650       0.9394752 2.400587       1.263611  1.960239       1.404816  14.81648 4.118244  13.65491 4.468395  1.161570       6.076717 
1 1 1 31 5  8  o 16.68298 4.204347  2.742594       1.094299  2.816384       1.120581  1.224679       5.082419  16.06893 3.579677  17.29702 7.608682  -1.228085      8.408693 
1 1 1 31 5  9  o 11.98543 2.957034  1.416362       0.9146717 1.976677       1.170876  0.5390469      1.465119  13.47015 4.033279  10.50071 4.325374  2.969448       5.914068 
1 1 1 31 5  10 o 13.73012 3.159748  2.060814       0.9685052 1.930946       1.216013  2.286113       1.601650  13.18237 4.143903  14.27786 4.771173  -1.095485      6.319496 
1 1 1 31 5  11 o 8.367908 2.675382  -0.5768620     0.9328956 0.2589357      1.529342  -1.072159      1.177299  9.823033 4.246492  6.912784 3.255454  2.910249       5.350764 
1 1 1 31 5  12 o 10.44253 3.294480  -0.2172836     1.492785  1.104665       1.903612  -2.328496      2.405676  11.70246 4.883395  9.182600 4.423442  2.519863       6.588959 
1 1 1 31 6  0  o 37.78089 1.430350  14.36328       1.077425  14.36328       1.077425  14.36328       1.077425  37.78089 1.430350  37.78089 1.430350  0.000000       0.000000 
1 1 1 31 6  1  o 30.91233 1.202810  9.551225       0.7356613 9.232054       0.9649237 9.994268       1.136856  30.31004 1.591756  31.51462 1.803696  -1.204575      2.405620 
1 1 1 31 6  2  o 9.401167 2.584313  0.5923721      0.6957950 0.8363488      0.8586515 0.1257880      1.187429  9.737248 3.477795  9.065084 3.823562  0.6721640      5.168625 
1 1 1 31 6  3  o 40.85571 2.766938  20.17381       1.142064  20.75888       1.194547  13.95109       3.895752  45.47704 1.313352  36.23437 5.375769  9.242672       5.533876 
1 1 1 31 6  4  o 14.37401 2.250597  2.254652       0.6448181 2.852102       0.8595655 1.485717       0.9751536 16.76268 2.563926  11.98534 3.699599  4.777339       4.501194 
1 1 1 31 6  5  o 13.39958 2.326665  1.927319       0.6236699 1.584661       0.8983644 2.246103       0.8665030 12.24520 3.494933  14.55396 3.072283  -2.308767      4.653329 
1 1 1 31 6  6  o 15.63998 4.108292  1.953952       1.072160  1.887870       1.113948  2.785498       3.951535  13.27562 3.925404  18.00433 7.218272  -4.728704      8.216584 
1 1 1 31 6  7  o 15.36126 4.290909  0.5863110      1.174721  0.1555350      1.224572  5.556373       4.159483  9.133685 3.869172  21.58883 7.660100  -12.45515      8.581819 
1 1 1 31 6  8  o 19.34562 2.634378  4.220683       0.9255626 4.588164       1.133121  3.483939       1.604417  21.10126 2.684960  17.58998 4.533297  3.511272       5.268756 
1 1 1 31 6  9  o 24.84118 2.170379  6.326073       0.9766581 6.194035       1.154313  6.658755       1.832266  24.59505 2.346638  25.08732 3.651777  -0.4922733     4.340758 
1 1 1 31 6  10 o 13.70224 3.317304  2.048259       1.114498  2.572094       1.552803  1.491708       1.600559  14.94626 4.679612  12.45822 4.703111  2.488041       6.634607 
1 1 1 31 6  11 o 14.90560 3.252539  2.556032       1.170077  4.055597       1.669256  1.107521       1.640594  18.32037 4.566647  11.49084 4.632687  6.829525       6.505078 
1 1 1 31 6  12 o 22.89088 3.552170  6.958832       1.519764  7.644956       1.839171  5.481738       2.698515  26.18591 3.511757  19.59585 6.175694  6.590057       7.104340 
1 1 1 31 7  0  o 4.076179 2.954205  -1.994761      1.178427  -1.994761      1.178427  -1.994761      1.178427  4.076179 2.954205  4.076179 2.954205  0.000000       0.000000 
1 1 1 31 7  1  o 8.707912 2.383615  0.4627881      0.6163735 0.8396952      0.8026314 -0.7899226E-01 0.9623004 9.603662 3.369159  7.812164 3.372721  1.791498       4.767231 
1 1 1 31 7  2  o 33.29056 3.351820  13.11770       1.018779  13.33881       1.056759  10.20644       3.834532  36.44292 1.449882  30.13820 6.544969  6.304724       6.703639 
1 1 1 31 7  3  o 18.76012 2.266496  3.937374       0.7024214 4.222967       0.8179913 3.135443       1.370703  20.45786 1.999210  17.06237 4.068314  3.395491       4.532992 
1 1 1 31 7  4  o 26.61203 1.587413  6.858845       0.7861964 6.377788       0.9375950 7.998184       1.442922  25.15447 1.863675  28.06959 2.570259  -2.915119      3.174825 
1 1 1 31 7  5  o 19.49965 2.150526  4.093163       0.7412834 4.327206       0.8980885 3.592867       1.313060  20.67487 2.171933  18.32443 3.712379  2.350435       4.301052 
1 1 1 31 7  6  o 16.81376 2.695291  3.144075       0.8803371 3.525636       1.155198  2.615544       1.359595  18.18464 3.297701  15.44287 4.264216  2.741776       5.390582 
1 1 1 31 7  7  o 8.423846 2.605233  -0.3854775     0.8807720 0.4177524      1.211288  -1.286633      1.283002  9.595881 3.939432  7.251812 3.410254  2.344069       5.210466 
1 1 1 31 7  8  o 10.24039 2.623546  0.6837649      0.8344099 1.770022       1.051143  -1.166902      1.372017  12.79179 3.819744  7.688990 3.597434  5.102797       5.247092 
1 1 1 31 7  9  o 7.914851 2.595595  -0.9748793     0.9355083 -1.107960      1.164852  -0.7330934     1.570103  6.964788 3.269053  8.864913 4.032586  -1.900125      5.191190 
1 1 1 31 7  10 o 10.03891 3.024646  0.2016026      1.117148  0.9958336      1.365954  -1.402799      1.941419  10.97921 4.293398  9.098609 4.261532  1.880600       6.049291 
1 1 1 31 7  11 o 10.62363 3.109686  0.3577343      1.132473  -0.6970000     1.507005  1.726066       1.716481  8.458948 3.883513  12.78832 4.857872  -4.329372      6.219372 
1 1 1 31 7  12 o 9.042366 3.039770  -1.303978      1.323543  -1.277828      1.542033  -1.377145      2.579344  7.844635 3.703505  10.24010 4.821292  -2.395461      6.079540 
1 1 1 31 8  0  o 45.59760 1.384096  20.88939       1.259668  20.88939       1.259668  20.88939       1.259668  45.59760 1.384096  45.59760 1.384096  0.000000       0.000000 
1 1 1 31 8  1  o 22.61147 1.455984  5.115491       0.6557105 4.610846       0.8830606 5.735706       0.9789671 21.37808 2.065342  23.84487 2.052783  -2.466793      2.911968 
1 1 1 31 8  2  o 8.689172 2.502452  0.2570904      0.6562961 0.5608876E-01  0.8089331 0.6442000      1.122612  7.439918 3.147843  9.938426 3.891034  -2.498508      5.004904 
1 1 1 31 8  3  o 39.77824 1.230771  15.81513       0.8731824 15.67426       1.022800  16.19375       1.676821  39.51516 1.294187  40.04132 2.093864  -0.5261650     2.461541 
1 1 1 31 8  4  o 23.22337 1.805466  5.522712       0.7588087 5.589408       0.9024209 5.361741       1.401944  23.54095 1.916705  22.90579 3.060240  0.6351624      3.610931 
1 1 1 31 8  5  o 21.50290 1.898940  4.726142       0.7583207 4.737812       0.9175441 4.700993       1.346967  21.62701 2.121293  21.37880 3.150240  0.2482109      3.797880 
1 1 1 31 8  6  o 11.38892 2.820586  1.181920       0.8574387 1.877567       1.112727  0.1650609      1.345317  13.22841 3.925968  9.549424 4.050875  3.678989       5.641171 
1 1 1 31 8  7  o 11.63340 2.833615  1.313880       0.7440832 1.295851       0.8765572 1.360375       1.407645  11.13938 3.520957  12.12742 4.440761  -0.9880409     5.667230 
1 1 1 31 8  8  o 11.78112 2.935886  1.113344       0.8169506 0.6672933      0.9760917 2.156628       1.492794  9.433427 3.641528  14.12880 4.606188  -4.695377      5.871771 
1 1 1 31 8  9  o 13.15205 3.217650  1.635570       1.089022  2.727632       1.586589  0.6627181      1.497491  15.54496 4.703180  10.75914 4.392401  4.785821       6.435300 
1 1 1 31 8  10 o 9.805966 3.009973  0.4412525E-01  1.119509  0.5938874      1.473400  -0.7067609     1.721949  10.41209 4.317484  9.199839 4.195127  1.212255       6.019947 
1 1 1 31 8  11 o 11.21993 3.088850  0.7882240      1.088004  -0.4626225     1.485548  2.235484       1.597931  8.663989 3.936196  13.77586 4.761337  -5.111876      6.177700 
1 1 1 31 8  12 f 12.42361 3.584641  1.543587       1.379814  1.815803       1.664462  0.9455028      2.467165  12.64476 4.789443  12.20246 5.334776  0.4423008      7.169281 
1 1 1 31 9  0  o 18.21614 2.445017  3.515234       0.8657038 3.515234       0.8657038 3.515234       0.8657038 18.21614 2.445017  18.21614 2.445017  0.000000       0.000000 
1 1 1 31 9  1  o 12.32401 2.648095  1.484493       0.6721238 1.293896       0.8110779 1.902270       1.200815  11.17244 3.359209  13.47559 4.094552  -2.303153      5.296191 
1 1 1 31 9  2  o 12.94629 2.535251  1.646997       0.6511928 1.342939       0.7943412 2.270101       1.137128  11.33245 3.303361  14.56012 3.846789  -3.227670      5.070501 
1 1 1 31 9  3  o 35.42784 1.317712  12.58509       0.8621908 12.47991       1.034886  12.82375       1.558880  35.24008 1.468337  35.61560 2.188479  -0.3755226     2.635423 
1 1 1 31 9  4  o 7.019270 2.218687  -0.5034342     0.6763351 0.1862267      0.8001692 -2.228814      1.265629  7.704310 3.187395  6.334230 3.087201  1.370080       4.437375 
1 1 1 31 9  5  o 14.42825 2.809692  2.159921       0.8032247 1.923450       0.9868562 2.624043       1.382550  13.36213 3.608077  15.49436 4.308045  -2.132233      5.619384 
1 1 1 31 9  6  o 27.84932 1.703977  8.315904       0.8633752 9.027531       1.053819  6.863063       1.505736  29.88338 1.763220  25.81526 2.916368  4.068115       3.407954 
1 1 1 31 9  7  o 25.05654 1.872126  6.188266       0.8529584 5.835955       1.002112  7.114645       1.624977  23.94618 2.092425  26.16691 3.105024  -2.220730      3.744251 
1 1 1 31 9  8  o 7.066278 2.383892  -1.337316      0.8431813 -1.334401      1.010092  -1.344014      1.531336  6.079373 2.913287  8.053184 3.774193  -1.973810      4.767785 
1 1 1 31 9  9  o 14.85003 3.324022  2.477672       1.103228  2.464677       1.503781  2.492817       1.623486  14.79884 4.599501  14.90123 4.800113  -0.1023951     6.648044 
1 1 1 31 9  10 o 11.25222 3.168712  0.7068899      1.131190  -0.3232027     1.531759  1.942573       1.677668  9.099116 4.074594  13.40533 4.853930  -4.306215      6.337425 
1 1 1 31 9  11 o 11.20235 3.773361  -0.4017668     1.570369  -1.301994      4.607196  -0.2834305     1.670397  13.10671 6.266645  9.297994 4.205017  3.808714       7.546722 
1 1 1 31 9  12 o 9.793489 3.136632  -0.7510231E-01 1.273958  0.4889983      1.480476  -1.684543      2.500695  9.855623 4.217247  9.731357 4.644209  0.1242666      6.273264 
1 1 1 31 10 0  o 53.22145 1.411387  28.44909       1.499982  28.44909       1.499982  28.44909       1.499982  53.22145 1.411387  53.22145 1.411387  0.000000       0.000000 
1 1 1 31 10 1  o 20.35734 1.641850  4.244502       0.6562160 4.500382       0.8663215 3.900053       1.005132  21.11280 2.051650  19.60187 2.563868  1.510933       3.283700 
1 1 1 31 10 2  o 24.65549 1.560288  5.806190       0.7180219 5.263968       0.8552943 7.100545       1.321459  22.85205 1.871373  26.45893 2.497189  -3.606876      3.120575 
1 1 1 31 10 3  o 10.10007 2.636762  0.7976886      0.6475955 0.7036096      0.7628723 1.040347       1.225189  9.045581 3.273366  11.15455 4.134627  -2.108972      5.273525 
1 1 1 31 10 4  o 13.88072 3.532318  1.938924       0.9311084 2.179451       0.9602669 -1.842184      3.807322  14.25900 3.408529  13.50243 6.187973  0.7565651      7.064636 
1 1 1 31 10 5  o 33.05978 1.411503  10.62762       0.8591300 9.979168       1.017270  12.24060       1.604397  31.44930 1.617317  34.67025 2.313795  -3.220945      2.823006 
1 1 1 31 10 6  o 21.61133 2.518224  5.000143       1.047433  4.114314       1.491006  5.863261       1.471769  19.42043 3.975855  23.80223 3.091662  -4.381805      5.036447 
1 1 1 31 10 7  o 13.60578 3.186636  1.957675       1.013961  2.223611       1.447157  1.701224       1.421112  14.28345 4.525017  12.92811 4.488075  1.355332       6.373272 
1 1 1 31 10 8  o 24.03042 2.785024  6.642672       1.222912  4.473595       1.878918  8.236860       1.610794  19.84551 4.783039  28.21533 2.854467  -8.369812      5.570048 
1 1 1 31 10 9  o 15.50524 3.322372  2.725084       1.134643  2.116542       1.563335  3.402452       1.649374  13.89037 4.713768  17.12011 4.683270  -3.229737      6.644744 
1 1 1 31 10 10 o 9.895938 3.480232  -1.968712      1.468152  -4.328726      4.624601  -1.704201      1.548243  12.20916 5.940648  7.582718 3.627224  4.626439       6.960463 
1 1 1 31 10 11 o 9.958902 3.015629  0.3472868      1.130541  1.243829       1.501834  -0.8251231     1.717419  11.22369 4.468243  8.694120 4.051034  2.529565       6.031258 
1 1 1 31 10 12 o 10.99096 3.370054  0.7112252      1.361001  1.293480       1.587512  -0.9036451     2.643805  11.43489 4.579042  10.54704 4.945850  0.8878527      6.740108 
1 1 1 31 11 0  o 8.420829 4.273502  1.069316       0.8897383 1.069316       0.8897383 1.069316       0.8897383 8.420829 4.273502  8.420829 4.273502  0.000000       0.000000 
1 1 1 31 11 1  o 10.28236 2.431450  0.9079992      0.6068573 0.4313869      0.7963466 1.568135       0.9372079 8.335371 3.273996  12.22935 3.595658  -3.893979      4.862901 
1 1 1 31 11 2  o 25.53337 1.575499  6.786106       0.7351398 7.098311       0.8884807 6.108405       1.309021  26.55565 1.672866  24.51109 2.670263  2.044559       3.150997 
1 1 1 31 11 3  o 34.04082 1.274304  11.66356       0.8175167 11.62174       1.000286  11.74767       1.418717  33.99615 1.471175  34.08549 2.081116  -0.8934021E-01 2.548608 
1 1 1 31 11 4  o 18.96753 2.054826  3.792046       0.6372200 3.832267       0.7306502 3.664257       1.302365  19.46785 1.876557  18.46722 3.656196  1.000628       4.109652 
1 1 1 31 11 5  o 26.63612 1.592250  7.019609       0.7847738 6.710196       0.9362578 7.750531       1.439005  25.75689 1.817490  27.51535 2.614913  -1.758457      3.184500 
1 1 1 31 11 6  o 13.73309 2.699814  2.226730       0.8156960 2.859884       0.9849915 0.8448130      1.455187  16.36083 3.122135  11.10535 4.405479  5.255477       5.399628 
1 1 1 31 11 7  o 15.03264 2.863200  2.215615       1.007103  0.5121912      1.350041  4.352924       1.512236  10.14050 4.160299  19.92478 3.934917  -9.784275      5.726400 
1 1 1 31 11 8  o 16.54864 2.917304  2.953851       0.9667616 2.230971       1.271199  3.945496       1.488874  14.22659 4.189126  18.87069 4.061263  -4.644093      5.834607 
1 1 1 31 11 9  o 14.71043 3.185790  2.240894       1.157622  0.5930456      1.602245  4.040473       1.674387  10.75950 4.484426  18.66136 4.526253  -7.901866      6.371581 
1 1 1 31 11 10 o 10.50426 3.177175  0.4602474      1.190608  0.7260306      1.660526  0.1790403      1.708028  10.86911 4.549916  10.13942 4.435765  0.7296963      6.354349 
1 1 1 31 11 11 o 11.00183 3.182884  0.9592782      1.147683  1.592337       1.561946  0.2164270      1.691979  12.06462 4.619093  9.939037 4.380293  2.125580       6.365767 
1 1 1 31 11 12 o 12.10879 3.582562  0.1676514      1.324206  -1.020560      1.519250  3.924514       2.701440  7.943785 3.729429  16.27380 6.118035  -8.330017      7.165123 
1 1 1 31 12 0  o 7.417599 4.116075  0.7865352      0.8859112 0.7865352      0.8859112 0.7865352      0.8859112 7.417599 4.116075  7.417599 4.116075  0.000000       0.000000 
1 1 1 31 12 1  o 14.50123 2.138065  2.373060       0.6074806 3.201064       0.8036951 1.269527       0.9278288 17.78238 2.259808  11.22008 3.630228  6.562300       4.276130 
1 1 1 31 12 2  o 20.96745 1.882425  4.478449       0.6994548 4.481227       0.8187101 4.470940       1.345834  21.06704 1.943107  20.86785 3.224660  0.1991844      3.764850 
1 1 1 31 12 3  o 25.72253 1.646448  6.358246       0.8167360 5.435377       1.005192  8.151171       1.401071  23.15197 2.170856  28.29310 2.475994  -5.141130      3.292896 
1 1 1 31 12 4  o 17.50416 2.125345  3.046901       0.6863134 2.745098       0.8285404 3.706706       1.225067  16.38957 2.527645  18.61875 3.417511  -2.229177      4.250690 
1 1 1 31 12 5  o 10.11177 2.759973  0.7861987      0.7797493 1.090685       0.9194969 0.6590473E-02  1.471312  10.55870 3.615070  9.664845 4.171459  0.8938570      5.519946 
1 1 1 31 12 6  o 30.28914 1.628548  9.108740       0.9473577 8.480854       1.168533  10.31288       1.618229  28.88231 2.022922  31.69598 2.552735  -2.813677      3.257095 
1 1 1 31 12 7  o 14.31812 3.243517  2.233721       1.050576  2.308824       1.442779  2.148956       1.532781  14.49719 4.505143  14.13906 4.667471  0.3581324      6.487033 
1 1 1 31 12 8  o 10.35471 3.113503  0.2527033      1.142659  -0.3812960     1.778541  0.6983436      1.491117  9.902862 4.413658  10.80656 4.392634  -0.9036989     6.227007 
1 1 1 31 12 9  o 9.246377 2.925918  -0.4633807     1.141779  -1.305251      1.682230  0.2557151      1.554734  8.441303 3.956033  10.05145 4.312052  -1.610147      5.851836 
1 1 1 31 12 10 o 12.07744 3.119845  0.9840484      1.109606  2.986661       1.687375  -0.5417295     1.472851  15.60766 4.876476  8.547223 3.892776  7.060435       6.239689 
1 1 1 31 12 11 o 10.06821 3.035501  0.7979035E-01  1.170032  -1.388097      1.681989  1.456058       1.628651  8.157091 3.858196  11.97932 4.687365  -3.822232      6.071002 
1 1 1 31 13 0  o 6.918261 3.945743  0.6531283      0.8427278 0.6531283      0.8427278 0.6531283      0.8427278 6.918261 3.945743  6.918261 3.945743  0.000000       0.000000 
1 1 1 31 13 1  o 24.74967 1.736815  6.140150       0.7677177 6.035910       0.8987664 6.421473       1.476493  24.45518 1.837579  25.04415 2.947780  -0.5889683     3.473629 
1 1 1 31 13 2  o 46.64320 1.330479  22.16258       1.212011  22.86053       1.568963  21.12974       1.908606  47.61853 1.647429  45.66787 2.089659  1.950657       2.660958 
1 1 1 31 13 3  o 26.08346 1.565495  6.139012       0.7360682 5.259775       0.8486695 8.808581       1.478789  22.80098 1.861038  29.36594 2.517864  -6.564964      3.130991 
1 1 1 31 13 4  o 14.23003 2.291751  1.297194       0.6495504 0.4005878      0.7387552 4.351793       1.363568  7.990853 3.148715  20.46921 3.330779  -12.47836      4.583502 
1 1 1 31 13 5  o 32.07711 1.476091  10.87963       0.8399007 11.43867       0.9976019 9.518711       1.556516  33.67997 1.481002  30.47425 2.553822  3.205717       2.952181 
1 1 1 31 13 6  o 16.09680 3.851810  2.924362       1.173871  3.169053       1.223594  0.9589551E-01  4.160102  17.01676 3.698667  15.17684 6.757634  1.839915       7.703619 
1 1 1 31 13 7  o 10.51380 2.920342  0.1715965      0.9846814 -1.016064      1.282199  1.879022       1.537377  7.541322 3.508627  13.48627 4.669381  -5.944949      5.840684 
1 1 1 31 13 8  o 16.85569 4.105641  3.462447       1.630583  4.005044       1.796103  0.9189121      3.888763  18.56040 4.802896  15.15097 6.660131  3.409424       8.211282 
1 1 1 31 13 9  o 28.58674 2.171124  8.789394       1.222168  9.511105       1.642745  7.894715       1.829037  30.09543 2.729227  27.07805 3.377342  3.017374       4.342248 
1 1 1 31 13 10 o 12.28377 3.293965  1.506906       1.156064  2.273744       1.620386  0.7119246      1.649854  13.81372 4.792722  10.75382 4.520026  3.059901       6.587929 
1 1 1 31 13 11 f 9.600583 3.042399  -0.1135728     1.215905  0.2069526      1.657603  -0.4869292     1.789003  9.882396 4.346188  9.318770 4.258570  0.5636253      6.084798 
1 1 1 31 14 0  o 25.68548 2.551590  6.856651       1.287210  6.856651       1.287210  6.856651       1.287210  25.68548 2.551590  25.68548 2.551590  0.000000       0.000000 
1 1 1 31 14 1  o 16.14902 2.626359  2.744911       0.8039024 2.532814       0.9981093 3.136579       1.356345  15.35601 3.342979  16.94203 4.051609  -1.586022      5.252718 
1 1 1 31 14 2  o 25.68985 1.876552  6.774383       0.9616548 6.341388       1.376330  7.187404       1.344209  24.85930 2.768240  26.52040 2.534292  -1.661098      3.753104 
1 1 1 31 14 3  o 32.44788 1.354074  10.72060       0.7922142 10.79930       0.9385142 10.52552       1.477566  32.74585 1.433028  32.14990 2.297932  0.5959473      2.708147 
1 1 1 31 14 4  o 31.70063 1.357189  9.934420       0.7962872 9.543996       0.9509539 10.85049       1.456647  30.75855 1.545837  32.64272 2.231197  -1.884171      2.714379 
1 1 1 31 14 5  o 16.46357 2.983854  3.012531       0.9958931 3.574407       1.413720  2.459024       1.403151  18.00126 4.028147  14.92589 4.403131  3.075374       5.967708 
1 1 1 31 14 6  o 13.15283 2.940120  1.472295       0.9043822 0.5435560      1.128207  3.142002       1.512732  9.577557 3.849831  16.72810 4.444775  -7.150545      5.880240 
1 1 1 31 14 7  o 19.24333 4.242874  3.103312       1.215750  2.714706       1.279244  6.729076       3.907496  15.62184 4.058444  22.86482 7.452312  -7.242981      8.485748 
1 1 1 31 14 8  o 8.384019 2.750541  -1.037188      1.104196  -1.190745      1.562230  -0.8838912     1.560908  8.213943 3.841361  8.554095 3.937747  -0.3401527     5.501082 
1 1 1 31 14 9  o 10.77220 3.159242  0.7391866      1.114616  0.7173952      1.533571  0.7635885      1.622824  10.63975 4.407885  10.90465 4.527006  -0.2649012     6.318483 
1 1 1 31 14 10 f 10.90057 3.183621  0.9646369      1.143515  1.404142       1.547228  0.4355803      1.697554  11.60175 4.561473  10.19939 4.442379  1.402355       6.367242 
1 1 1 31 14 11 o 8.886738 2.866927  -0.6133707     1.157986  -1.573432      1.626782  0.3727573      1.648718  7.752435 3.710725  10.02104 4.371223  -2.268605      5.733853 
1 1 1 31 15 0  o 4.329848 3.039954  -0.8372818     0.9452664 -0.8372818     0.9452664 -0.8372818     0.9452664 4.329848 3.039954  4.329848 3.039954  0.000000       0.000000 
1 1 1 31 15 1  o 17.07958 3.652185  2.855375       0.7720268 2.865115       0.7905203 2.654483       3.590210  16.76626 2.357474  17.39291 6.913476  -0.6266479     7.304371 
1 1 1 31 15 2  o 22.25379 3.401964  8.140338       0.8621153 8.561212       0.8862589 0.7298908      3.718834  29.14245 1.520563  15.36512 6.631842  13.77732       6.803928 
1 1 1 31 15 3  o 23.83612 3.477976  7.410863       0.8830503 7.628376       0.9185395 4.758076       3.207796  27.48015 1.671278  20.19209 6.752192  7.288063       6.955953 
1 1 1 31 15 4  o 16.13755 3.538223  2.452190       0.5596299 2.458093       0.5663565 2.208118       3.641876  15.57663 1.817968  16.69847 6.838938  -1.121835      7.076446 
1 1 1 31 15 5  f 39.40278 2.655158  14.94812       1.517496  14.29841       1.639915  18.81887       4.002751  37.43349 2.190438  41.37208 4.837503  -3.938591      5.310316 
1 1 1 31 15 6  o 10.96403 3.036703  0.7811562      1.021200  1.493739       1.350603  -0.1700006     1.560400  12.31419 4.365380  9.613870 4.222525  2.700323       6.073406 
1 1 1 31 15 7  o 15.53545 3.743261  2.708827       1.192208  2.909722       1.278904  1.375972       3.294158  16.12760 3.983283  14.94330 6.338886  1.184304       7.486522 
1 1 1 31 15 8  o 9.082704 2.913630  -0.5653595     1.145832  -0.6107748     1.635737  -0.5216030     1.605585  9.072661 4.124130  9.092746 4.116858  -0.2008438E-01 5.827261 
1 1 1 31 15 9  o 10.17662 2.987767  0.2336575      1.117110  1.536618       1.490934  -1.434133      1.686800  12.14561 4.549241  8.207632 3.874456  3.937973       5.975533 
1 1 1 31 15 10 o 12.94012 3.348525  1.880210       1.172883  2.727445       1.669852  1.055222       1.647782  14.68376 4.871698  11.19648 4.595326  3.487286       6.697049 
1 1 1 31 15 11 o 8.244154 2.756632  -1.300772      1.185761  -1.807515      1.570769  -0.6294204     1.807979  7.371449 3.556705  9.116859 4.212592  -1.745410      5.513264 
1 1 1 31 16 0  o 16.14340 3.463386  2.980218       0.9811216 2.980218       0.9811216 2.980218       0.9811216 16.14340 3.463386  16.14340 3.463386  0.000000       0.000000 
1 1 1 31 16 1  o 21.34792 1.813169  4.157846       0.7053589 3.528202       0.8189083 5.967808       1.388425  18.62287 2.198663  24.07297 2.883783  -5.450102      3.626338 
1 1 1 31 16 2  o 23.67125 1.709282  5.772309       0.7382187 5.844785       0.8833988 5.604542       1.344046  24.02563 1.838451  23.31688 2.882131  0.7087440      3.418564 
1 1 1 31 16 3  o 22.29248 1.913495  5.403837       0.7097008 5.678973       0.8180044 4.566278       1.427216  23.69167 1.726354  20.89330 3.415488  2.798374       3.826991 
1 1 1 31 16 4  o 11.30812 3.092231  1.016571       0.9900311 1.112329       1.317446  0.8923376      1.500596  11.34742 4.271203  11.26882 4.472628  0.7860184E-01  6.184462 
1 1 1 31 16 5  o 11.26382 3.111456  0.9265736      1.020551  1.298388       1.487982  0.5963109      1.402375  12.08637 4.541231  10.44126 4.254627  1.645116       6.222912 
1 1 1 31 16 6  o 11.07774 2.967864  1.038921       0.9152861 1.380345       1.163401  0.4843410      1.482741  11.72545 4.061730  10.43003 4.328420  1.295414       5.935729 
1 1 1 31 16 7  o 14.14187 3.500921  2.189519       1.221775  1.950309       1.868500  2.368186       1.614826  13.77928 5.106308  14.50446 4.790761  -0.7251740     7.001841 
1 1 1 31 16 8  o 28.07732 2.232373  8.306149       1.237625  10.36453       1.863443  6.681561       1.655485  31.24348 2.982131  24.91116 3.322777  6.332323       4.464746 
1 1 1 31 16 9  o 9.994376 3.064559  0.1646079      1.145160  0.8704315      1.686599  -0.4390947     1.559823  11.10214 4.612426  8.886608 4.036287  2.215536       6.129118 
1 1 1 31 16 10 o 13.04632 3.285737  1.833932       1.195680  3.134308       1.641974  0.3659591      1.744580  15.76247 4.787683  10.33017 4.501374  5.432296       6.571474 
1 1 1 31 17 0  o 6.184659 3.789231  0.3809788      0.8779182 0.3809788      0.8779182 0.3809788      0.8779182 6.184659 3.789231  6.184659 3.789231  0.000000       0.000000 
1 1 1 31 17 1  f 11.97196 3.050447  1.319011       0.9494861 1.777035       1.350332  0.8710971      1.335346  13.07586 4.380885  10.86807 4.246027  2.207788       6.100893 
1 1 1 31 17 2  o 16.74970 2.334924  2.867393       0.6591710 2.763216       0.7516431 3.214358       1.371732  16.45071 2.284531  17.04869 4.072886  -0.5979805     4.669847 
1 1 1 31 17 3  o 24.28962 2.148580  6.128684       1.043756  6.103833       1.476190  6.153528       1.475999  24.23841 3.045148  24.34083 3.031941  -0.1024208     4.297161 
1 1 1 31 17 4  o 8.739719 2.741047  -0.3313639     0.9582099 -0.6337131     1.355074  -0.2897956E-01 1.355153  8.289725 3.764351  9.189714 3.985349  -0.8999891     5.482093 
1 1 1 31 17 5  o 28.13230 2.161973  8.311654       1.203054  7.280096       1.751695  9.232646       1.655157  26.36586 3.321900  29.89874 2.767938  -3.532883      4.323945 
1 1 1 31 17 6  o 15.49740 3.401664  2.729058       1.163643  2.661283       1.635661  2.798511       1.655803  15.32573 4.803723  15.66906 4.817627  -0.3433256     6.803329 
1 1 1 31 17 7  o 20.32882 3.155368  4.626762       1.235454  5.855058       1.953564  3.808093       1.594889  22.54508 4.491827  18.11257 4.432705  4.432510       6.310736 
1 1 1 31 17 8  o 8.545266 2.813259  -0.9884841     1.163346  -1.239540      1.797960  -0.8076851     1.525782  8.705600 4.081678  8.384933 3.872676  0.3206673      5.626519 
1 1 1 31 17 9  f 11.32417 3.221095  1.134641       1.155001  0.3409843      1.637373  1.920675       1.629492  9.930999 4.343830  12.71735 4.757411  -2.786350      6.442190 
1 1 1 31 17 10 o 11.29650 3.884716  -0.7901177     1.713922  -0.7282934     5.253951  -0.7974804     1.813107  13.60893 6.551131  8.984074 4.176932  4.624855       7.769432 
1 1 1 31 18 0  o 5.698786 3.585254  0.2231299      0.8371809 0.2231299      0.8371809 0.2231299      0.8371809 5.698786 3.585254  5.698786 3.585254  0.000000       0.000000 
1 1 1 31 18 1  o 16.33354 2.441373  2.868411       0.6997793 2.891706       0.8136240 2.802200       1.371675  16.80007 2.421490  15.86702 4.239999  0.9330473      4.882746 
1 1 1 31 18 2  o 10.27097 2.948233  0.5915260      0.9486477 0.7984832      1.285587  0.3441200      1.405615  10.55898 4.155896  9.982967 4.182924  0.5760136      5.896467 
1 1 1 31 18 3  o 25.14219 2.017012  6.546100       1.013354  6.771277       1.422793  6.314278       1.443633  25.60295 2.778572  24.68143 2.924533  0.9215145      4.034025 
1 1 1 31 18 4  o 39.22530 1.599222  15.70518       1.253962  16.35220       1.805053  15.10168       1.743299  40.00748 2.255895  38.44313 2.267375  1.564350       3.198445 
1 1 1 31 18 5  o 12.89805 3.079657  1.649050       1.016951  0.5655863      1.484657  2.606734       1.395821  10.55562 4.352091  15.24048 4.358491  -4.684857      6.159313 
1 1 1 31 18 6  o 11.29760 3.259224  0.7813159      1.195198  -0.8607786E-01 1.866179  1.384526       1.556250  10.40673 4.591535  12.18847 4.626876  -1.781746      6.518448 
1 1 1 31 18 7  o 11.23619 3.206264  0.9337230      1.107898  1.226642       1.641389  0.6885916      1.501541  11.87170 4.688506  10.60069 4.374749  1.271014       6.412528 
1 1 1 31 18 8  o 10.41070 3.135626  0.4956304      1.140575  0.5589029      1.723730  0.4463516      1.521218  10.72267 4.568168  10.09872 4.296560  0.6239510      6.271251 
1 1 1 31 18 9  o 15.45266 4.422263  1.486713       1.544321  7.233308       4.186107  0.5813953      1.661520  20.41800 7.627743  10.48732 4.476962  9.930681       8.844526 
1 1 1 31 18 10 o 12.19656 4.052121  0.2870461      1.713434  1.088797       5.120538  0.1859544      1.818250  14.30912 6.753462  10.08400 4.479900  4.225114       8.104242 
1 1 1 31 19 0  o 5.026009 3.321979  -0.8802217E-01 0.8307274 -0.8802217E-01 0.8307274 -0.8802217E-01 0.8307274 5.026009 3.321979  5.026009 3.321979  0.000000       0.000000 
1 1 1 31 19 1  o 23.78323 2.122442  6.022932       0.9806626 7.167949       1.338560  4.696300       1.440811  26.41323 2.533881  21.15322 3.405653  5.260012       4.244883 
1 1 1 31 19 2  o 28.62378 1.989245  8.475628       1.135569  9.261976       1.615954  7.708480       1.596103  29.97470 2.695530  27.27287 2.926174  2.701822       3.978489 
1 1 1 31 19 3  o 25.73038 2.147002  6.918000       1.096348  6.015567       1.559890  7.798959       1.541220  23.99162 3.250906  27.46915 2.805365  -3.477539      4.294003 
1 1 1 31 19 4  o 16.93193 2.919897  3.239010       0.9845901 3.667422       1.341992  2.739555       1.448998  18.25554 3.801023  15.60832 4.433444  2.647223       5.839795 
1 1 1 31 19 5  o 40.98074 4.062595  23.67851       1.961199  14.27017       5.008086  25.38268       2.131431  32.20902 7.837755  49.75245 2.142036  -17.54343      8.125191 
1 1 1 31 19 6  o 12.93488 3.335361  1.740967       1.136356  1.245880       1.722270  2.122665       1.512239  12.11058 4.796373  13.75918 4.636092  -1.648596      6.670722 
1 1 1 31 19 7  o 16.90256 4.173536  3.356552       1.419918  4.260551       3.690441  3.199473       1.538342  17.53695 6.997161  16.26817 4.551193  1.268778       8.347073 
1 1 1 31 19 8  o 10.73820 3.528143  0.1170823E-02  1.439305  -1.337434      3.706731  0.2388288      1.561856  11.82753 5.646895  9.648880 4.231280  2.178645       7.056285 
1 1 1 31 19 9  o 11.73729 3.858155  0.2835113      1.466858  0.4186897      4.454187  0.2670675      1.553516  13.76085 6.446937  9.713719 4.240101  4.047135       7.716311 
1 1 1 31 20 0  o 5.228264 3.650809  -1.035434      1.326843  -1.035434      1.326843  -1.035434      1.326843  5.228264 3.650809  5.228264 3.650809  0.000000       0.000000 
1 1 1 31 20 1  o 21.18379 2.534534  4.799370       1.046655  4.717831       1.534299  4.870343       1.431435  20.80064 3.831767  21.56695 3.318586  -0.7663097     5.069068 
1 1 1 31 20 2  o 12.49336 3.017953  1.537284       0.9498330 2.263646       1.317259  0.7505853      1.370878  14.32828 4.275497  10.65844 4.260549  3.669845       6.035906 
1 1 1 31 20 3  o 23.84927 2.195444  6.031318       1.030334  6.728383       1.399965  5.207556       1.521884  25.48771 2.746353  22.21083 3.425995  3.276878       4.390888 
1 1 1 31 20 4  o 21.25156 3.755301  7.061195       1.479586  -0.6838082     4.888009  7.842414       1.552414  15.09425 6.956233  27.40888 2.831955  -12.31463      7.510602 
1 1 1 31 20 5  o 13.00629 3.939236  1.118568       1.359146  0.1491672      4.011754  1.244262       1.444576  14.35215 6.502330  11.66044 4.448597  2.691706       7.878472 
1 1 1 31 20 6  o 13.02254 3.784911  1.550502       1.406924  -1.162171      3.824979  1.974939       1.512992  12.79380 5.990355  13.25127 4.627942  -0.4574642     7.569822 
1 1 1 31 20 7  o 14.44890 3.917436  2.368980       1.381340  1.713260       3.460827  2.493238       1.506546  14.48734 6.326170  14.41047 4.622206  0.7687092E-01  7.834872 
1 1 1 31 20 8  o 14.15310 3.938158  2.325823       1.379724  1.172360       4.001489  2.481461       1.469863  14.09195 6.417631  14.21426 4.566219  -0.1223135     7.876316 
1 1 1 31 20 9  o 13.60673 4.390616  0.7584697      2.301269  4.139232       4.513392  -0.4292000     2.675122  16.22362 7.151537  10.98984 5.095641  5.233773       8.781233 
1 1 1 31 21 0  o 16.82589 5.340287  3.714075       1.576445  3.714075       1.576445  3.714075       1.576445  16.82589 5.340287  16.82589 5.340287  0.000000       0.000000 
1 1 1 31 21 1  o 15.16175 3.241640  2.560359       1.068347  2.203927       1.459747  2.971499       1.567773  14.15555 4.550792  16.16793 4.617706  -2.012380      6.483280 
1 1 1 31 21 2  o 21.45465 2.431269  4.867706       0.9939211 3.519027       1.326702  6.592945       1.500527  17.80043 3.836128  25.10887 2.988042  -7.308437      4.862537 
1 1 1 31 21 3  f 18.67344 4.516414  3.586046       1.393848  5.188118       4.811539  3.439285       1.456292  19.97580 7.983223  17.37108 4.226123  2.604715       9.032827 
1 1 1 31 21 4  o 12.27783 4.082602  -0.6976370     1.380417  1.931667       4.631829  -0.9539392     1.446133  16.47001 7.254126  8.085650 3.748095  8.384358       8.165204 
1 1 1 31 21 5  o 26.36844 3.990695  9.738995       1.483093  6.939658       4.042628  10.17435       1.594253  21.54812 7.561112  31.18876 2.555813  -9.640638      7.981390 
1 1 1 31 21 6  o 14.03008 3.754403  2.318094       1.405802  -1.266728      3.906165  2.851500       1.506765  12.67785 5.958579  15.38231 4.569192  -2.704469      7.508807 
1 1 1 31 21 7  o 13.25589 4.120960  1.344007       1.906782  3.018772       3.606339  0.6941422      2.246472  15.05789 6.515385  11.45389 5.047673  3.603997       8.241920 
1 1 1 31 21 8  o 12.40475 4.034810  0.4164973      2.093709  -1.286297      4.479726  0.8924121      2.368290  12.82133 6.141944  11.98817 5.234051  0.8331585      8.069620 
1 1 1 31 22 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 31 22 1  o 16.00270 4.642139  0.000000       0.000000  ?              ?         2.965925       1.572386  ?        ?         16.00270 4.642139  ?              ?        
1 1 1 31 22 2  o 19.99807 4.515106  4.592946       1.500006  5.420095       4.946640  4.509185       1.574124  20.01971 8.055422  19.97643 4.081042  0.4327202E-01  9.030211 
1 1 1 31 22 3  o 13.28597 3.657342  1.766980       1.371649  -3.363737      3.972923  2.461308       1.461516  11.95578 5.740992  14.61616 4.532729  -2.660381      7.314685 
1 1 1 31 22 4  o 13.79533 4.018663  1.642297       1.343724  1.389401       3.983143  1.674774       1.427400  15.07075 6.671071  12.51990 4.482793  2.550849       8.037327 
1 1 1 31 22 5  f 12.82408 4.050369  0.5599652      1.926032  1.073897       3.665606  0.3639677      2.263697  14.13506 6.317125  11.51311 5.071083  2.621951       8.100738 
1 1 1 31 22 6  o 11.11278 3.698711  -1.082645      1.985502  0.1101435      3.374334  -1.714333      2.455601  12.54312 5.780202  9.682434 4.616396  2.860686       7.397422 
1 1 1 31 22 7  o 15.11558 4.477039  2.603302       2.133002  3.387102       3.920404  2.273719       2.542207  16.08029 6.871148  14.15087 5.741326  1.929423       8.954078 
1 1 1 31 22 8  o 10.58073 3.590417  -1.767632      2.139399  -6.120085      4.375233  -0.3999392     2.452609  10.51611 5.236012  10.64535 4.914119  -0.1292429     7.180835 
1 1 1 31 23 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 31 23 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 31 23 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 31 23 3  o 13.29408 6.036874  0.1526369      3.485191  0.1526369      3.485191  ?              ?         13.29408 6.036874  ?        ?         ?              ?        
1 1 1 31 23 4  o 19.74818 4.639675  5.608151       2.098499  4.960519       4.096024  5.838637       2.443550  18.34503 7.351470  21.15133 5.662351  -2.806297      9.279350 
1 1 1 31 23 5  o 15.06897 4.242036  2.870595       2.002888  0.9988701      3.561968  3.736026       2.422063  13.60410 6.147104  16.53384 5.847443  -2.929746      8.484072 
1 1 1 31 23 6  o 11.27661 3.722947  -0.9957700     2.132302  -4.615452      3.879483  0.5710763      2.552418  10.59582 5.219140  11.95741 5.310548  -1.361588      7.445894 
1 1 1 31 23 7  o 13.35233 4.209523  1.395156       2.286745  -1.159172      4.437766  2.318591       2.668268  12.71682 6.096995  13.98783 5.805772  -1.271004      8.419046 
1 1 1 31 24 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 31 24 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 31 24 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 31 24 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 31 24 4  o 15.08729 6.548814  2.667671       3.665313  2.667671       3.665313  ?              ?         15.08729 6.548814  ?        ?         ?              ?        
1 1 1 31 24 5  o 14.75727 6.182478  2.623942       3.069907  2.623942       3.069907  ?              ?         14.75727 6.182478  ?        ?         ?              ?        
1 1 1 31 24 6  o 9.977294 3.472654  -3.212011      2.098575  -3.495716      4.073208  -3.109489      2.448570  11.23594 5.487478  8.718643 4.257335  2.517302       6.945309 
1 1 1 31 25 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 31 25 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 31 25 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 31 25 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 31 25 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 31 25 5  o 11.47701 5.113028  0.4401889      2.384516  0.4401889      2.384516  ?              ?         11.47701 5.113028  ?        ?         ?              ?        
1 1 1 31 25 6  o 11.73389 5.709911  -2.659335      4.274023  -2.659335      4.274023  ?              ?         11.73389 5.709911  ?        ?         ?              ?        
1 1 1 31 26 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 31 26 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 31 26 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 31 26 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 31 26 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 31 26 5  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 31 27 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 31 27 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 31 27 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 31 27 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 31 28 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 31 28 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 32 0  0  o 5.851720 3.924427  -0.3683428     1.242888  -0.3683428     1.242888  -0.3683428     1.242888  5.851720 3.924427  5.851720 3.924427  0.000000       0.000000 
1 1 1 32 0  1  o 23.39448 1.969158  5.747450       0.8942592 5.761869       1.336256  5.735753       1.203486  23.35811 2.935810  23.43085 2.625139  0.000000       0.000000 
1 1 1 32 0  2  o 10.94961 4.012301  1.865403       1.178031  -6.934939      5.026169  2.376939       1.211785  8.746364 6.318408  13.15286 4.946914  0.000000       0.000000 
1 1 1 32 0  3  o 17.96632 3.298141  3.562154       0.9791851 5.011515       1.740394  2.890878       1.184431  20.69184 4.843870  15.24079 4.477485  0.000000       0.000000 
1 1 1 32 0  4  o 10.42239 5.119363  -0.2768907     1.105121  2.966287       5.721182  -0.4025901     1.126333  15.40481 9.556484  5.439959 3.674931  0.000000       0.000000 
1 1 1 32 0  5  o 9.052380 4.093985  0.8385378      1.160375  -8.191459      5.786278  1.216904       1.184436  9.130846 6.611370  8.973912 4.830386  0.000000       0.000000 
1 1 1 32 0  6  f 4.514913 3.251090  -1.717579      1.276118  -1.717579      1.276118  -1.717579      1.276118  4.514913 3.251090  4.514913 3.251090  0.000000       0.000000 
1 1 1 32 0  7  f 9.580335 4.784214  -0.3830964     1.285021  1.255347       5.524034  -0.4768310     1.321267  13.32371 8.712137  5.836957 3.956450  0.000000       0.000000 
1 1 1 32 0  8  o 7.832724 3.858523  -0.4983868     1.464742  -5.038313      4.540275  0.2900878E-01  1.547483  8.617353 6.189017  7.048094 4.609649  0.000000       0.000000 
1 1 1 32 0  9  o 10.80882 4.729710  1.425864       1.567208  1.533532       3.956022  1.405821       1.706859  11.92980 7.636328  9.687826 5.582752  0.000000       0.000000 
1 1 1 32 0  10 o 5.597614 2.800649  -1.719432      1.222156  -0.7408822     1.605619  -3.067366      1.884453  6.117391 4.212381  5.077837 3.691936  0.000000       0.000000 
1 1 1 32 0  11 o 7.856843 3.636178  -1.277879      1.348571  -3.149527      1.662505  2.323038       2.305989  4.497534 3.303506  11.21615 6.478735  0.000000       0.000000 
1 1 1 32 0  12 o 14.21190 4.186475  3.549347       1.342803  4.125852       1.590358  2.117754       2.506130  17.52133 5.221610  10.90247 6.545310  0.000000       0.000000 
1 1 1 32 1  0  o 7.425047 4.072001  0.7985140      0.8544966 0.7985140      0.8544966 0.7985140      0.8544966 7.425047 4.072001  7.425047 4.072001  0.000000       0.000000 
1 1 1 32 1  1  o 13.55575 2.313655  1.945738       0.6191463 1.825940       0.8367133 2.090723       0.9204787 13.10223 3.213195  14.00928 3.329771  -0.9070482     4.627310 
1 1 1 32 1  2  o 15.71854 2.131807  2.604211       0.6454341 2.444923       0.9110002 2.764751       0.9145737 15.20602 3.102945  16.23106 2.924060  -1.025037      4.263613 
1 1 1 32 1  3  o 10.84588 2.566905  1.142154       0.6630844 0.8771269      0.9506190 1.393292       0.9253762 10.06816 3.652982  11.62360 3.607178  -1.555446      5.133811 
1 1 1 32 1  4  o 20.16034 2.097118  4.149867       0.8441015 3.849832       1.158913  4.488888       1.231908  19.38284 2.989534  20.93784 2.941821  -1.555000      4.194237 
1 1 1 32 1  5  o 7.376475 2.378832  -0.6365691     0.7762371 -0.6891820     1.059210  -0.5755320     1.140862  7.130109 3.266046  7.622842 3.459524  -0.4927330     4.757663 
1 1 1 32 1  6  o 14.11736 2.926507  2.170224       0.8797792 2.256478       1.208131  2.072841       1.283695  14.37604 4.036963  13.85868 4.238009  0.5173569      5.853015 
1 1 1 32 1  7  o 22.45477 2.212075  5.263784       0.9900599 5.652826       1.386026  4.858465       1.414728  23.34855 2.968120  21.56099 3.280758  1.787556       4.424150 
1 1 1 32 1  8  o 11.43843 3.127345  1.024894       1.018169  0.7788930      1.405659  1.296422       1.476789  10.81411 4.317263  12.06275 4.525746  -1.248631      6.254689 
1 1 1 32 1  9  o 9.043211 2.877410  -0.5663782     1.116723  0.7708270E-01  1.497131  -1.373393      1.676639  9.680675 4.193458  8.405748 3.941175  1.274926       5.754820 
1 1 1 32 1  10 o 15.51821 3.004506  2.159875       0.9409847 4.897272       1.800494  1.131224       1.103714  20.32356 4.544560  10.71286 3.931309  9.610700       6.009011 
1 1 1 32 1  11 o 11.14198 3.024212  1.302399       0.9480485 1.360281       1.351086  1.246255       1.330634  11.28263 4.302885  11.00133 4.250719  0.2813053      6.048424 
1 1 1 32 1  12 o 11.67523 3.345617  1.331463       1.229117  0.7402174      1.971979  1.707082       1.571781  11.10802 4.812265  12.24245 4.649162  -1.134435      6.691234 
1 1 1 32 2  0  o 4.574784 3.108558  -0.3542351     0.8225425 -0.3542351     0.8225425 -0.3542351     0.8225425 4.574784 3.108558  4.574784 3.108558  0.000000       0.000000 
1 1 1 32 2  1  o 28.67328 1.415940  8.475260       0.7859954 7.491537       1.237146  9.141093       1.017811  27.21040 2.273297  30.13616 1.688686  -2.925762      2.831880 
1 1 1 32 2  2  o 36.08093 1.116476  13.08446       0.8034519 12.98538       1.094457  13.20027       1.183233  35.94005 1.522615  36.22182 1.633316  -0.2817650     2.232953 
1 1 1 32 2  3  o 27.31324 1.733248  7.568067       0.9461749 7.923958       1.343686  7.218040       1.332570  27.95775 2.403065  26.66873 2.498375  1.289019       3.466497 
1 1 1 32 2  4  o 7.902083 2.327841  -0.2688449     0.7138271 0.7780699      0.9262139 -1.800338      1.120245  9.693014 3.594521  6.111153 2.958848  3.581861       4.655681 
1 1 1 32 2  5  o 18.90903 2.351172  3.770801       0.8540741 4.956354       1.250636  2.734685       1.169162  21.95884 2.847683  15.85921 3.742024  6.099630       4.702344 
1 1 1 32 2  6  o 16.02285 2.656349  2.843830       0.9015151 4.103765       1.237754  1.420254       1.315681  19.90641 3.108933  12.13929 4.308050  7.767127       5.312698 
1 1 1 32 2  7  o 15.41980 3.056256  2.655992       0.9838836 2.899427       1.348432  2.378833       1.438804  16.14983 4.152308  14.68977 4.485660  1.460061       6.112512 
1 1 1 32 2  8  o 24.37938 2.165712  6.106035       1.049173  5.506365       1.391514  6.896050       1.597162  23.02152 3.022203  25.73723 3.102824  -2.715717      4.331423 
1 1 1 32 2  9  o 24.51062 2.388802  6.388816       1.161843  5.414294       1.610780  7.445661       1.677436  22.47016 3.584263  26.55108 3.158884  -4.080917      4.777603 
1 1 1 32 2  10 f 12.49845 2.997723  1.730524       0.9289404 2.276710       1.238878  1.029038       1.404002  14.00715 4.139033  10.98974 4.337486  3.017409       5.995447 
1 1 1 32 2  11 o 9.482903 2.955359  0.1809557      1.089183  0.4148094      1.421910  -0.1510879     1.694327  9.571612 4.115565  9.394193 4.242489  0.1774197      5.910718 
1 1 1 32 2  12 f 14.08841 3.747628  2.513488       1.543896  3.563970       1.990610  0.9276243      2.445824  16.16625 5.319060  12.01058 5.280763  4.155670       7.495256 
1 1 1 32 3  0  f 4.755313 3.304024  -0.7368979     1.038339  -0.7368979     1.038339  -0.7368979     1.038339  4.755313 3.304024  4.755313 3.304024  0.000000       0.000000 
1 1 1 32 3  1  o 16.51323 1.996040  2.903183       0.6258036 3.641698       0.8675982 2.102222       0.9035352 18.97019 2.286741  14.05628 3.272234  4.913917       3.992080 
1 1 1 32 3  2  o 12.06102 2.542897  1.511447       0.6582383 1.396261       0.8948853 1.647233       0.9716212 11.60674 3.536289  12.51530 3.655129  -0.9085655     5.085794 
1 1 1 32 3  3  o 16.63826 2.344934  3.056790       0.7407796 3.611498       0.9571659 2.228295       1.169767  18.85716 2.537937  14.41937 3.943823  4.437795       4.689868 
1 1 1 32 3  4  o 8.983728 2.579967  0.2063508      0.7227329 -0.2156646     0.9160302 0.9022434      1.176296  7.317844 3.224319  10.64961 4.028486  -3.331769      5.159935 
1 1 1 32 3  5  o 7.983483 2.517682  -0.5191634     0.8383754 -1.121636      1.182014  0.9076281E-01  1.189303  7.060059 3.310035  8.906908 3.794544  -1.846849      5.035364 
1 1 1 32 3  6  o 15.27664 3.458946  2.765032       1.197983  -0.4122508E-01 2.887922  3.348301       1.316608  13.04956 5.737894  17.50372 3.864427  -4.454164      6.917892 
1 1 1 32 3  7  o 17.90934 2.705848  3.407399       0.9010453 3.161658       1.105898  3.892680       1.554078  17.12021 3.349244  18.69847 4.250766  -1.578255      5.411695 
1 1 1 32 3  8  o 27.45987 2.037663  7.743807       1.106851  7.386574       1.448411  8.245255       1.716048  26.76085 2.706212  28.15888 3.047081  -1.398022      4.075327 
1 1 1 32 3  9  f 21.47617 2.344974  4.755751       0.9639462 4.416139       1.184747  5.420892       1.658024  20.53082 2.885288  22.42152 3.697394  -1.890696      4.689948 
1 1 1 32 3  10 f 12.07037 3.417918  1.171697       1.076679  1.006088       1.215406  1.775459       2.320660  10.56506 4.066574  13.57568 5.494692  -3.010615      6.835837 
1 1 1 32 3  11 o 10.39444 3.026408  0.8642970      1.018249  0.4807423      1.591715  1.129997       1.324792  10.04584 4.337379  10.74304 4.221815  -0.6971970     6.052816 
1 1 1 32 3  12 o 11.23976 3.429763  0.5909331      1.510041  1.820686       1.894710  -1.550098      2.500031  12.69144 5.029391  9.788080 4.664581  2.903359       6.859526 
1 1 1 32 4  0  o 35.46868 1.558929  12.68769       1.101264  12.68769       1.101264  12.68769       1.101264  35.46868 1.558929  35.46868 1.558929  0.000000       0.000000 
1 1 1 32 4  1  o 29.44581 1.497984  8.833061       0.8129954 8.953794       0.9799043 8.566397       1.456310  29.83104 1.642424  29.06058 2.505646  0.7704639      2.995967 
1 1 1 32 4  2  f 25.96376 1.342829  6.799692       0.6969784 6.710330       0.9968129 6.885168       0.9749048 25.79301 1.932332  26.13452 1.865167  -0.3415127     2.685657 
1 1 1 32 4  3  o 23.79100 1.801637  5.704091       0.8274348 5.572404       1.036888  5.934978       1.372971  23.46319 2.209607  24.11881 2.846265  -0.6556225     3.603274 
1 1 1 32 4  4  o 20.43314 2.657135  4.773025       1.004434  3.137474       1.581120  5.879682       1.300587  16.88641 4.570278  23.97987 2.711831  -7.093460      5.314270 
1 1 1 32 4  5  o 11.38492 2.828673  1.135960       0.8144307 0.6133908      1.085231  1.809752       1.232292  9.668534 3.814248  13.10130 4.178165  -3.432768      5.657345 
1 1 1 32 4  6  o 9.671484 2.813640  0.4154635      0.8679357 0.3769435      1.145969  0.4672867      1.329206  9.306666 3.828075  10.03630 4.124575  -0.7296352     5.627280 
1 1 1 32 4  7  o 13.37938 3.076944  1.909688       0.9363721 1.920760       1.227968  1.894305       1.447378  13.32759 4.159187  13.43118 4.535583  -0.1035900     6.153889 
1 1 1 32 4  8  o 13.48608 3.776817  1.535166       1.325855  1.786407       1.462973  0.3802081      3.136706  13.16732 4.555371  13.80483 6.025445  -0.6375084     7.553634 
1 1 1 32 4  9  o 22.16602 3.760736  4.469543       1.312173  3.647045       1.430337  8.839575       3.296957  17.93894 4.077974  26.39310 6.320021  -8.454168      7.521472 
1 1 1 32 4  10 o 9.399431 2.786513  -0.2739676     0.8972712 -1.198239      1.098915  1.574710       1.554157  6.478969 3.088846  12.31989 4.638712  -5.840924      5.573026 
1 1 1 32 4  11 o 9.126760 3.018910  -0.8653260     1.315517  -0.8861303     1.648416  -0.8288369     2.183097  8.470813 3.955431  9.782709 4.561779  -1.311896      6.037819 
1 1 1 32 4  12 o 13.56259 3.753237  2.277212       1.491320  2.667842       1.821574  1.483153       2.597110  14.31723 5.070274  12.80795 5.535294  1.509275       7.506474 
1 1 1 32 5  0  o 19.30367 2.313887  3.906587       0.8718886 3.906587       0.8718886 3.906587       0.8718886 19.30367 2.313887  19.30367 2.313887  0.000000       0.000000 
1 1 1 32 5  1  o 20.33160 1.692406  4.222344       0.6812035 4.837968       0.9547318 3.583932       0.9722415 21.87596 2.182148  18.78723 2.587506  3.088728       3.384813 
1 1 1 32 5  2  o 23.06587 1.537073  5.379033       0.7068859 5.369633       0.9623535 5.390047       1.041734  23.05395 2.087178  23.07780 2.257004  -0.2385139E-01 3.074147 
1 1 1 32 5  3  o 21.24090 3.781320  5.310688       0.9205558 5.411752       0.9484122 3.665661       3.826344  23.13618 2.049630  19.34561 7.279597  3.790571       7.562640 
1 1 1 32 5  4  o 17.11179 4.124601  2.270853       0.9338694 2.156100       0.9596865 4.318005       4.053426  14.14445 3.424201  20.07912 7.504945  -5.934669      8.249203 
1 1 1 32 5  5  o 14.34202 3.351725  2.400020       0.9055996 2.702475       0.9309909 -2.919049      3.904212  15.94531 3.028798  12.73873 5.980186  3.206573       6.703450 
1 1 1 32 5  6  o 11.51012 3.499776  0.6931469      1.040968  0.9498732      1.090651  -1.933667      3.488712  10.49015 3.898489  12.53009 5.813390  -2.039933      6.999551 
1 1 1 32 5  7  o 10.22476 3.476023  -1.455779      1.167888  -1.581901      1.237979  -0.4356518     3.520842  6.752433 3.233268  13.69709 6.154422  -6.944662      6.952045 
1 1 1 32 5  8  o 21.93480 2.506171  5.189415       1.053610  6.288899       1.495680  4.106389       1.484442  24.57725 3.042813  19.29235 3.983071  5.284899       5.012341 
1 1 1 32 5  9  o 15.35046 3.041938  2.580086       0.9559108 2.087303       1.213865  3.384598       1.550990  13.62192 4.112302  17.07900 4.483582  -3.457077      6.083875 
1 1 1 32 5  10 o 10.99312 3.327100  0.5687964      1.272884  0.4462315      1.621872  0.7653681      2.053970  10.33144 4.417224  11.65481 4.976594  -1.323368      6.654199 
1 1 1 32 5  11 o 11.58558 3.505084  0.8021510      1.357012  0.3724325      1.646854  1.711039       2.395070  10.07953 4.382638  13.09163 5.471284  -3.012098      7.010168 
1 1 1 32 5  12 o 12.98644 3.543794  1.988102       1.394351  2.798754       1.720038  0.4342625      2.381354  14.63753 4.944371  11.33536 5.078100  3.302176       7.087588 
1 1 1 32 6  0  f 5.508360 3.727543  -0.4428795     1.166135  -0.4428795     1.166135  -0.4428795     1.166135  5.508360 3.727543  5.508360 3.727543  0.000000       0.000000 
1 1 1 32 6  1  o 7.558651 2.307744  -0.8009352E-01 0.6385019 -0.2204335     0.8990372 0.6273431E-01  0.9069710 7.257072 3.196138  7.860230 3.329781  -0.6031575     4.615489 
1 1 1 32 6  2  o 9.971035 2.536144  0.8724496      0.6330758 0.8552052      0.8056018 0.9002944      1.023687  9.636081 3.375877  10.30599 3.785705  -0.6699085     5.072288 
1 1 1 32 6  3  o 21.27628 1.969272  4.685183       0.7588655 4.772268       0.9049560 4.478858       1.392926  21.71354 2.083852  20.83903 3.342108  0.8745098      3.938543 
1 1 1 32 6  4  o 15.52248 2.385485  2.929296       0.7565235 4.101571       0.9596912 1.005105       1.229535  20.05957 2.392103  10.98539 4.127954  9.074178       4.770971 
1 1 1 32 6  5  o 8.635144 2.582607  0.1369797      0.7445775 0.7784811E-01  0.9351593 0.2393837      1.230649  7.950826 3.375298  9.319462 3.909834  -1.368636      5.165215 
1 1 1 32 6  6  o 9.397816 2.782099  -0.7783300E-03 0.9018444 -0.6833084     1.179128  0.9612666      1.399902  7.594620 3.465393  11.20101 4.353314  -3.606392      5.564198 
1 1 1 32 6  7  o 19.25087 2.485559  3.949096       0.9320372 3.317545       1.282118  4.656875       1.357291  17.38294 3.792843  21.11880 3.213466  -3.735867      4.971119 
1 1 1 32 6  8  o 10.63172 2.860585  0.9577358      0.8246580 1.163326       0.9985335 0.5166934      1.462517  10.84246 3.762261  10.42098 4.310125  0.4214859      5.721170 
1 1 1 32 6  9  o 13.36712 2.977703  1.396280       1.169477  -1.356256      1.697994  3.880312       1.613052  8.446403 3.961306  18.28785 4.446900  -9.841445      5.955407 
1 1 1 32 6  10 o 11.62571 3.142845  1.037457       1.108446  2.329271       1.590248  -0.1832362     1.545853  14.03143 4.754169  9.219989 4.111907  4.811443       6.285690 
1 1 1 32 6  11 o 11.88168 3.505006  0.8078673      1.291495  0.1128519      1.544325  2.424726       2.355470  9.521716 4.191265  14.24164 5.619036  -4.719927      7.010012 
1 1 1 32 7  0  o 5.161521 3.410425  -0.1060274     0.8746023 -0.1060274     0.8746023 -0.1060274     0.8746023 5.161521 3.410425  5.161521 3.410425  0.000000       0.000000 
1 1 1 32 7  1  o 10.85995 2.741127  0.8915957      0.7665762 1.710620       1.217104  0.3530606      0.9869300 12.91408 4.155764  8.805831 3.575576  4.108248       5.482255 
1 1 1 32 7  2  o 26.51526 1.304175  7.049278       0.6892887 6.356278       0.9358575 7.870961       1.019050  25.09721 1.864465  27.93330 1.824078  -2.836086      2.608350 
1 1 1 32 7  3  o 29.24237 1.397614  8.692835       0.7734530 8.778119       0.9538612 8.529114       1.321616  29.51005 1.616163  28.97470 2.280638  0.5353527      2.795227 
1 1 1 32 7  4  o 9.758532 2.636763  0.7343869      0.7199568 1.001083       0.8902518 0.2302531      1.223989  10.23099 3.552193  9.286077 3.897691  0.9449100      5.273525 
1 1 1 32 7  5  o 20.32863 2.094038  4.244792       0.8431880 4.130193       1.111654  4.400040       1.293879  20.04560 2.772813  20.61166 3.138707  -0.5660572     4.188075 
1 1 1 32 7  6  f 13.70369 2.915771  2.074794       0.8707311 2.355217       1.121857  1.649907       1.380915  14.64641 3.798526  12.76097 4.424712  1.885445       5.831542 
1 1 1 32 7  7  o 10.54196 2.909614  0.8288031      0.8825669 0.9546602      1.150835  0.6490899      1.375196  10.60931 3.992271  10.47462 4.233816  0.1346941      5.819229 
1 1 1 32 7  8  o 7.863612 2.503910  -0.4105391     0.8171116 -0.2913539E-01 1.004513  -1.156498      1.404820  7.941317 3.437406  7.785908 3.641771  0.1554089      5.007820 
1 1 1 32 7  9  o 10.97003 3.079799  0.5988882      1.075649  1.863839       1.593791  -0.4592599     1.457699  13.21506 4.736355  8.725003 3.937967  4.490054       6.159597 
1 1 1 32 7  10 o 12.52145 3.322718  1.583926       1.126508  2.178189       1.719091  1.136702       1.491323  13.73734 4.919464  11.30556 4.467740  2.431787       6.645436 
1 1 1 32 7  11 o 12.72907 3.589965  1.201646       1.341403  0.2396750      1.639376  3.150473       2.333374  9.942419 4.347675  15.51571 5.713942  -5.573295      7.179931 
1 1 1 32 8  0  o 3.918071 2.795598  -1.052588      0.8852621 -1.052588      0.8852621 -1.052588      0.8852621 3.918071 2.795598  3.918071 2.795598  0.000000       0.000000 
1 1 1 32 8  1  o 12.07902 2.458823  1.561753       0.6278953 1.745210       0.8164076 1.296103       0.9824157 12.79086 3.196912  11.36719 3.736711  1.423667       4.917647 
1 1 1 32 8  2  o 8.890520 2.600726  0.2981247      0.7182330 0.3204709      0.8747625 0.2518945      1.258201  8.302734 3.368156  9.478305 3.963663  -1.175570      5.201451 
1 1 1 32 8  3  o 14.69939 2.498590  2.548014       0.7212258 3.019480       0.8588504 1.420248       1.328317  17.19946 2.496736  12.19932 4.328756  5.000138       4.997181 
1 1 1 32 8  4  o 19.32968 1.983095  3.352699       0.6954079 2.770982       0.8035855 5.087519       1.387724  16.47718 2.438481  22.18218 3.128015  -5.705002      3.966190 
1 1 1 32 8  5  o 19.06726 2.365280  3.985842       0.8146015 4.251923       1.000079  3.461259       1.404215  20.39028 2.452342  17.74425 4.045272  2.646036       4.730561 
1 1 1 32 8  6  o 21.05737 2.128517  4.485805       0.8274381 4.304586       0.9869979 4.914363       1.517816  20.49931 2.407393  21.61544 3.510953  -1.116133      4.257033 
1 1 1 32 8  7  o 24.94144 1.976687  6.138457       0.9602012 5.210748       1.202066  7.773973       1.596062  22.48926 2.672533  27.39362 2.913200  -4.904356      3.953374 
1 1 1 32 8  8  o 14.26294 3.362336  2.230643       1.118822  2.350280       1.686432  2.136591       1.495266  14.57611 4.895828  13.94977 4.609998  0.6263418      6.724672 
1 1 1 32 8  9  o 10.30652 3.133129  0.3016417      1.153592  0.2050273      1.788343  0.3704927      1.509680  10.52156 4.570805  10.09149 4.286459  0.4300709      6.266258 
1 1 1 32 8  10 o 14.02887 3.374579  2.345919       1.134704  2.450349       1.590982  2.237805       1.618809  14.27938 4.755257  13.77837 4.789433  0.5010033      6.749158 
1 1 1 32 8  11 o 12.75344 3.758308  0.4096557      2.004813  -5.892049      3.492609  3.506385       2.448345  9.469307 4.709702  16.03757 5.858176  -6.568262      7.516617 
1 1 1 32 9  0  o 22.78607 2.925939  5.505362       1.298099  5.505362       1.298099  5.505362       1.298099  22.78607 2.925939  22.78607 2.925939  0.000000       0.000000 
1 1 1 32 9  1  o 10.48190 2.490350  1.004758       0.6272491 0.6176687      0.8323344 1.513536       0.9542367 8.956819 3.388532  12.00698 3.650372  -3.050158      4.980700 
1 1 1 32 9  2  o 8.797786 2.566407  0.3337007      0.7060177 0.5609397      0.8400542 -0.2128889     1.302856  8.798844 3.382051  8.796727 3.861025  0.2117157E-02  5.132814 
1 1 1 32 9  3  o 23.14355 1.688161  5.253536       0.7252223 4.928998       0.8645051 6.024419       1.332382  22.05589 1.959805  24.23120 2.749312  -2.175306      3.376322 
1 1 1 32 9  4  o 23.78789 1.661020  5.699076       0.7509983 5.548077       0.9225462 5.995715       1.293051  23.39383 1.971772  24.18195 2.673587  -0.7881126     3.322041 
1 1 1 32 9  5  o 11.30137 2.772036  1.180411       0.7278085 1.001704       0.8841590 1.556006       1.281798  10.19063 3.539841  12.41212 4.266879  -2.221487      5.544072 
1 1 1 32 9  6  o 9.321822 2.520212  0.5396574      0.7465028 1.253570       0.8712720 -1.431324      1.447680  10.96950 3.514733  7.674148 3.612828  3.295348       5.040424 
1 1 1 32 9  7  o 20.36090 2.163659  4.153020       0.8212118 3.889154       0.9829355 4.762906       1.494367  19.45550 2.526112  21.26629 3.513465  -1.810789      4.327318 
1 1 1 32 9  8  o 19.54690 3.043552  4.341785       1.155481  4.420660       1.705042  4.274796       1.571329  19.64622 4.442974  19.44758 4.160867  0.1986446      6.087103 
1 1 1 32 9  9  o 9.823131 3.015710  0.7335352E-01  1.101973  0.6129336      1.651226  -0.3599450     1.479695  10.77612 4.525301  8.870145 3.987441  1.905972       6.031420 
1 1 1 32 9  10 o 10.79234 3.711342  -1.240333      1.526514  -0.1285731E-01 4.418030  -1.406740      1.626700  13.62029 6.388172  7.964378 3.779879  5.655913       7.422683 
1 1 1 32 9  11 o 9.700331 3.162555  -0.3838615     1.301599  -0.2845724     1.533672  -0.6395060     2.460933  8.879171 4.021701  10.52149 4.881900  -1.642320      6.325110 
1 1 1 32 10 0  o 6.778238 3.965663  0.5892053      0.8819553 0.5892053      0.8819553 0.5892053      0.8819553 6.778238 3.965663  6.778238 3.965663  0.000000       0.000000 
1 1 1 32 10 1  o 11.74725 2.420308  1.288666       0.6364914 0.6039057      0.8227938 2.309053       1.004394  8.869656 3.365091  14.62485 3.479616  -5.755194      4.840616 
1 1 1 32 10 2  o 9.143782 2.563268  0.5313287      0.6925802 0.8372518      0.8208243 -0.2247372     1.290399  9.566381 3.401971  8.721183 3.835098  0.8451977      5.126537 
1 1 1 32 10 3  o 10.76501 3.626683  -0.1924841     0.9504105 -0.6861678E-01 0.9738370 -2.674542      4.359272  7.811093 3.382823  13.71892 6.416215  -5.907824      7.253366 
1 1 1 32 10 4  o 16.06391 2.478547  2.765880       0.7124451 2.795845       0.8343195 2.685199       1.369039  16.52665 2.524163  15.60116 4.266308  0.9254932      4.957094 
1 1 1 32 10 5  o 9.719498 2.657467  0.6839224      0.6983128 0.6102455      0.8493938 0.8375723      1.226619  8.925631 3.409464  10.51336 4.077263  -1.587733      5.314934 
1 1 1 32 10 6  o 14.16796 2.823964  2.041639       0.7633170 1.825323       0.8916731 2.634956       1.476742  12.95684 3.398705  15.37908 4.510864  -2.422248      5.647928 
1 1 1 32 10 7  o 14.08928 3.173334  2.171545       1.019634  2.526193       1.396900  1.767111       1.491729  15.04950 4.378605  13.12907 4.594347  1.920435       6.346668 
1 1 1 32 10 8  o 16.51777 2.629633  2.074448       0.9638480 0.2859213      1.152520  6.235602       1.757955  8.998849 3.779892  24.03669 3.656816  -15.03784      5.259266 
1 1 1 32 10 9  o 12.27127 3.258566  1.344959       1.109828  2.454600       1.714844  0.5452018      1.455837  14.39418 4.936543  10.14836 4.254827  4.245811       6.517132 
1 1 1 32 10 10 o 16.58480 2.894276  3.360946       1.106151  5.413858       1.558117  1.274943       1.570625  21.80066 3.573555  11.36894 4.553794  10.43173       5.788552 
1 1 1 32 10 11 o 9.486455 3.060125  -0.2234963     1.230914  0.8094666E-01  1.481062  -0.9034465     2.213395  9.216740 4.075361  9.756170 4.566058  -0.5394306     6.120250 
1 1 1 32 11 0  o 4.648217 3.186021  -0.4603904     0.8971077 -0.4603904     0.8971077 -0.4603904     0.8971077 4.648217 3.186021  4.648217 3.186021  0.000000       0.000000 
1 1 1 32 11 1  o 16.82554 2.356359  2.976621       0.7195988 2.950793       0.8621622 3.035929       1.306487  16.99015 2.537242  16.66094 3.971412  0.3292046      4.712718 
1 1 1 32 11 2  o 17.02295 2.449760  3.104940       0.8056479 2.672471       1.108523  3.589114       1.172919  15.70546 3.603613  18.34044 3.319529  -2.634974      4.899521 
1 1 1 32 11 3  o 10.18787 2.506659  0.9774756      0.6880847 1.515488       0.8163674 -0.3423889     1.278658  11.89382 3.311550  8.481927 3.763907  3.411889       5.013318 
1 1 1 32 11 4  o 9.862135 2.608339  0.8418521      0.6585135 1.014522       0.7627131 0.3362413      1.305152  10.01875 3.292474  9.705523 4.046398  0.3132219      5.216678 
1 1 1 32 11 5  o 18.62735 2.094842  3.166234       0.7033954 2.673541       0.8103585 4.671753       1.416551  16.13716 2.510846  21.11753 3.353969  -4.980368      4.189684 
1 1 1 32 11 6  o 26.91790 2.344989  7.725855       1.226533  6.837679       1.903995  8.355876       1.603592  25.40424 3.747396  28.43157 2.820090  -3.027330      4.689978 
1 1 1 32 11 7  o 15.32524 3.198629  2.553735       1.057646  3.438981       1.616850  1.891620       1.398312  17.35257 4.588118  13.29791 4.458037  4.054667       6.397259 
1 1 1 32 11 8  o 24.07040 2.696257  6.318488       1.295878  6.317688       1.784531  6.319381       1.884881  24.12821 3.698018  24.01259 3.924776  0.1156158      5.392514 
1 1 1 32 11 9  o 17.98302 3.255335  4.116166       1.184867  3.043556       1.977337  4.717074       1.480008  15.62593 5.301302  20.34011 3.779554  -4.714183      6.510670 
1 1 1 32 11 10 o 12.23026 3.200714  1.689381       1.054009  1.249208       1.558906  2.060049       1.430541  11.38911 4.546608  13.07141 4.506289  -1.682294      6.401428 
1 1 1 32 11 11 o 11.32546 3.156929  0.8660415      1.138106  -0.4093490     1.514853  2.518873       1.724500  8.634352 3.936595  14.01656 4.936399  -5.382208      6.313859 
1 1 1 32 12 0  o 7.620474 4.191664  0.8523676      0.9076653 0.8523676      0.9076653 0.8523676      0.9076653 7.620474 4.191664  7.620474 4.191664  0.000000       0.000000 
1 1 1 32 12 1  f 8.920566 2.550328  0.3988244      0.7064561 0.5848376      1.014313  0.2235806      0.9845129 9.387268 3.692504  8.453863 3.518822  0.9334049      5.100657 
1 1 1 32 12 2  o 30.11109 1.387666  9.096992       0.7858644 8.916012       0.9561396 9.473802       1.379649  29.72180 1.608482  30.50039 2.261691  -0.7785912     2.775331 
1 1 1 32 12 3  o 9.374669 2.549909  0.6732289      0.6429124 0.7702152      0.7663302 0.4427395      1.181370  9.199695 3.285544  9.549644 3.900428  -0.3499489     5.099817 
1 1 1 32 12 4  o 12.66814 3.407173  1.389422       1.278053  2.317407       1.382074  -4.088526      3.357915  14.52363 4.388685  10.81266 5.212943  3.710973       6.814347 
1 1 1 32 12 5  o 10.95905 3.015463  0.8418970      0.9779425 1.400952       1.365891  0.2538923      1.400809  12.11117 4.380292  9.806934 4.145492  2.304239       6.030925 
1 1 1 32 12 6  o 7.968891 2.634170  -1.337186      1.059830  -2.115706      1.589341  -0.7138002     1.422200  7.522296 3.616719  8.415486 3.830763  -0.8931904     5.268340 
1 1 1 32 12 7  o 9.550251 2.842118  0.7326617E-01  0.9620720 -0.7222996     1.315843  0.9870237      1.410203  7.971252 3.646715  11.12925 4.360275  -3.157998      5.684235 
1 1 1 32 12 8  o 11.47388 3.568548  0.1524324      1.598528  1.089898       1.877047  -2.322222      3.049684  12.06435 4.920187  10.88341 5.170098  1.180939       7.137097 
1 1 1 32 12 9  o 13.51606 3.501586  2.055264       1.231235  2.238803       1.854205  1.910511       1.646671  13.92643 5.096981  13.10568 4.802625  0.8207464      7.003172 
1 1 1 32 12 10 f 21.66558 2.920462  5.519937       1.234378  5.780831       1.689175  5.220964       1.808249  22.61971 3.733858  20.71146 4.491624  1.908243       5.840923 
1 1 1 32 13 0  o 5.503542 3.691033  -0.2905382     1.099600  -0.2905382     1.099600  -0.2905382     1.099600  5.503542 3.691033  5.503542 3.691033  0.000000       0.000000 
1 1 1 32 13 1  o 8.876102 2.570553  0.5174710E-02  0.7180177 -0.5133137     0.8756260 1.069413       1.254494  6.586978 3.000401  11.16523 4.174754  -4.578249      5.141107 
1 1 1 32 13 2  f 18.13114 2.218876  3.647630       0.6973001 3.900334       0.8321936 3.052087       1.277541  19.58025 2.125084  16.68204 3.895852  2.898212       4.437752 
1 1 1 32 13 3  o 35.61174 1.311662  12.73427       0.8434508 12.57069       0.9951755 13.15144       1.589222  35.31330 1.409066  35.91018 2.212773  -0.5968819     2.623325 
1 1 1 32 13 4  o 17.09774 2.430635  3.148336       0.7340260 3.179883       0.8632935 3.066017       1.394535  17.60858 2.451343  16.58690 4.197960  1.021681       4.861270 
1 1 1 32 13 5  o 12.05838 3.165981  1.302344       1.023079  1.591037       1.485135  1.041611       1.411385  12.74607 4.571679  11.37070 4.381038  1.375364       6.331962 
1 1 1 32 13 6  o 14.27783 3.796962  1.982397       1.551072  2.910118       1.792436  -0.7833093     3.094838  16.02623 5.029744  12.52943 5.689409  3.496795       7.593925 
1 1 1 32 13 7  o 13.04193 3.811497  1.014442       1.164719  0.8149660      1.249406  2.338046       3.218381  10.36452 4.091403  15.71934 6.431986  -5.354820      7.622993 
1 1 1 32 13 8  o 12.39095 3.295399  1.317811       1.148877  2.555798       1.762128  0.4024729      1.515201  14.69958 5.004501  10.08233 4.288774  4.617250       6.590798 
1 1 1 32 13 9  o 17.21186 3.304677  3.695027       1.168913  4.097791       1.693903  3.328867       1.615095  18.13535 4.648693  16.28836 4.698216  1.846996       6.609355 
1 1 1 32 13 10 o 12.25657 3.348716  1.581315       1.185118  1.033644       1.679906  2.123935       1.672141  11.20427 4.625830  13.30887 4.843274  -2.104609      6.697433 
1 1 1 32 14 0  o 9.849327 4.405931  1.444901       0.9173959 1.444901       0.9173959 1.444901       0.9173959 9.849327 4.405931  9.849327 4.405931  0.000000       0.000000 
1 1 1 32 14 1  o 9.370127 2.257165  0.4504433      0.6160581 -0.6403238     0.8445937 1.690595       0.9005737 6.232244 2.879527  12.50801 3.476708  -6.275765      4.514330 
1 1 1 32 14 2  o 9.089182 2.422324  0.6478909      0.6320926 1.067683       0.7426386 -0.4557676     1.204142  10.17036 3.243536  8.008006 3.598624  2.162353       4.844648 
1 1 1 32 14 3  o 17.91188 3.469866  3.486436       0.7986660 3.513342       0.8256939 3.095514       3.147288  18.55051 2.225529  17.27325 6.573195  1.277264       6.939732 
1 1 1 32 14 4  o 16.41748 4.006294  2.822517       1.386458  2.795502       1.542625  2.936045       3.162330  15.80192 4.602558  17.03304 6.558814  -1.231124      8.012589 
1 1 1 32 14 5  o 11.25829 3.013765  0.7851714      1.023134  1.968437       1.441655  -0.4155729     1.452264  13.60306 4.526599  8.913517 3.980077  4.689544       6.027529 
1 1 1 32 14 6  o 12.27772 3.228852  1.394048       1.086139  0.7874479      1.597745  1.915211       1.480959  11.16869 4.544582  13.38674 4.587889  -2.218044      6.457705 
1 1 1 32 14 7  o 16.50551 3.170435  3.337611       1.158739  1.677582       1.822705  4.463547       1.501121  13.08274 4.995331  19.92829 3.905548  -6.845554      6.340870 
1 1 1 32 14 8  o 16.13897 3.101928  3.081669       1.072649  4.289330       1.555021  1.985428       1.481553  19.11131 4.183130  13.16663 4.581402  5.944680       6.203856 
1 1 1 32 14 9  f 14.75101 3.365914  2.800179       1.128462  2.851292       1.608939  2.750693       1.583146  14.86478 4.777580  14.63724 4.742597  0.2275381      6.731827 
1 1 1 32 14 10 o 13.68125 3.191728  1.892238       1.204710  -0.1236546     1.650440  4.191192       1.762509  9.344704 4.205416  18.01780 4.802394  -8.673096      6.383456 
1 1 1 32 15 0  o 6.514374 3.852554  0.5286739      0.8469871 0.5286739      0.8469871 0.5286739      0.8469871 6.514374 3.852554  6.514374 3.852554  0.000000       0.000000 
1 1 1 32 15 1  o 10.80434 2.733887  0.8653865      0.6458113 0.6217188      0.7297128 1.745972       1.387199  8.605639 3.190671  13.00305 4.440289  -4.397408      5.467774 
1 1 1 32 15 2  o 11.30200 2.976381  1.135353       0.9023216 1.300280       1.195110  0.9166917      1.376095  11.57768 4.106195  11.02631 4.309819  0.5513716      5.952763 
1 1 1 32 15 3  o 26.34677 2.046343  7.191675       1.077934  7.008185       1.527782  7.373563       1.521098  25.99800 2.938268  26.69554 2.848975  -0.6975307     4.092686 
1 1 1 32 15 4  o 21.64857 2.452338  4.972052       1.031143  5.774199       1.499386  4.252257       1.420335  23.52714 3.186503  19.77001 3.728544  3.757130       4.904676 
1 1 1 32 15 5  o 13.30883 3.251300  1.629855       1.134241  0.4440029      1.568751  2.928818       1.641865  10.55302 4.420263  16.06463 4.769181  -5.511616      6.502601 
1 1 1 32 15 6  o 12.32060 5.630689  0.000000       0.000000  ?              ?         -0.8136893     3.128062  ?        ?         12.32060 5.630689  ?              ?        
1 1 1 32 15 7  o 10.30074 3.051488  0.3658794      1.100611  -0.5300508     1.586258  1.197596       1.528356  8.979010 4.076149  11.62247 4.542171  -2.643464      6.102975 
1 1 1 32 15 8  o 10.18023 2.997698  0.3397156      1.122271  -1.674854      1.890745  1.435557       1.394491  8.559824 4.068463  11.80063 4.403678  -3.240804      5.995396 
1 1 1 32 15 9  o 8.359843 2.732281  -0.8419361     1.077270  -1.433866      1.471147  -0.1575705     1.581849  7.479385 3.567723  9.240302 4.139177  -1.760917      5.464562 
1 1 1 32 15 10 o 8.192085 2.767183  -1.585168      1.264771  -1.756128      1.710776  -1.379099      1.878242  7.816003 3.756569  8.568169 4.064159  -0.7521658     5.534366 
1 1 1 32 16 0  o 12.63315 3.880462  2.026630       0.8552326 2.026630       0.8552326 2.026630       0.8552326 12.63315 3.880462  12.63315 3.880462  0.000000       0.000000 
1 1 1 32 16 1  o 9.576471 2.622121  0.5328259      0.6337958 0.3211352      0.7289848 1.188348       1.282807  7.701429 3.095063  11.45151 4.233516  -3.750085      5.244242 
1 1 1 32 16 2  o 17.83685 2.910848  3.522325       1.018338  3.241733       1.406302  3.831655       1.476562  17.06850 4.153230  18.60519 4.079562  -1.536684      5.821696 
1 1 1 32 16 3  o 27.26322 1.873465  7.657872       1.019842  8.205618       1.449783  7.121326       1.434882  28.25331 2.565686  26.27312 2.730703  1.980192       3.746930 
1 1 1 32 16 4  o 21.36210 2.640814  4.949289       1.077537  6.646235       1.568289  3.431862       1.483018  25.23411 3.107479  17.49009 4.270733  7.744019       5.281628 
1 1 1 32 16 5  o 21.31507 2.659362  4.948362       1.103626  4.314923       1.531231  5.633138       1.592071  19.63040 4.038547  22.99974 3.461064  -3.369347      5.318724 
1 1 1 32 16 6  o 11.88234 3.268657  1.235291       1.132074  0.6418172      1.793023  1.628699       1.459845  11.22121 4.714064  12.54346 4.529246  -1.322258      6.537313 
1 1 1 32 16 7  o 11.78346 3.207148  1.271756       1.144419  -0.9078668E-01 1.889758  2.060843       1.438116  10.21003 4.550090  13.35688 4.521047  -3.146857      6.414296 
1 1 1 32 16 8  o 9.551167 2.935864  0.1518004      1.083316  -0.7218785     1.616105  0.8647141      1.459863  8.593722 3.975416  10.50861 4.321258  -1.914887      5.871729 
1 1 1 32 16 9  o 13.75121 3.472944  2.243650       1.226808  1.562002       1.670546  3.041619       1.807471  12.15792 4.749309  15.34450 5.068474  -3.186582      6.945888 
1 1 1 32 17 0  o 5.090030 3.316580  0.6161129E-02  0.7922837 0.6161129E-02  0.7922837 0.6161129E-02  0.7922837 5.090030 3.316580  5.090030 3.316580  0.000000       0.000000 
1 1 1 32 17 1  o 21.81744 2.537549  5.187263       1.050376  4.507079       1.608192  5.693295       1.387119  20.20535 4.122363  23.42954 2.960192  -3.224195      5.075098 
1 1 1 32 17 2  o 11.56341 2.965146  1.256402       0.8856625 1.197231       1.255324  1.315047       1.249727  11.42098 4.192491  11.70583 4.194210  -0.2848492     5.930293 
1 1 1 32 17 3  o 15.94611 3.032047  2.839211       0.9878520 3.113244       1.439677  2.595400       1.357969  16.65105 4.295891  15.24117 4.280016  1.409887       6.064093 
1 1 1 32 17 4  o 8.637156 2.741983  -0.4298896     0.9844080 -0.6094092     1.470467  -0.2840942     1.325169  8.647747 3.925445  8.626563 3.829460  0.2118397E-01  5.483966 
1 1 1 32 17 5  o 19.90801 3.919796  5.462482       1.352451  1.637344       4.696866  5.808313       1.412266  16.34759 7.239193  23.46842 3.008865  -7.120834      7.839591 
1 1 1 32 17 6  o 18.89360 3.302998  4.251920       1.198729  4.187719       2.058996  4.284839       1.474356  18.37704 5.306023  19.41015 3.935137  -1.033112      6.605996 
1 1 1 32 17 7  o 13.01932 3.458374  1.562729       1.422608  3.113518       1.795000  -1.056594      2.332827  15.85565 5.041270  10.18298 4.735715  5.672668       6.916748 
1 1 1 32 17 8  o 11.60181 3.288494  1.190156       1.154588  1.947433       1.812535  0.6730452      1.497788  12.96986 4.972895  10.23377 4.304309  2.736092       6.576988 
1 1 1 32 17 9  o 12.54431 3.736026  1.414266       1.713613  -4.507704      4.325616  2.516659       1.866307  11.05681 5.446178  14.03181 5.115731  -2.975000      7.472052 
1 1 1 32 18 0  o 12.16986 4.987648  2.152618       1.192104  2.152618       1.192104  2.152618       1.192104  12.16986 4.987648  12.16986 4.987648  0.000000       0.000000 
1 1 1 32 18 1  o 12.23641 3.089938  1.408419       0.9553351 1.907624       1.462608  1.036967       1.261653  13.44727 4.559384  11.02554 4.171677  2.421726       6.179876 
1 1 1 32 18 2  o 22.60893 2.171286  5.343269       0.9807518 5.430075       1.363458  5.250201       1.411789  22.82539 2.986715  22.39248 3.152374  0.4329128      4.342571 
1 1 1 32 18 3  o 15.21040 3.051627  2.570559       0.9968789 3.427683       1.454768  1.811789       1.368759  17.39781 4.218484  13.02298 4.410681  4.374832       6.103254 
1 1 1 32 18 4  o 25.40642 4.000593  10.45335       1.559161  3.158876       4.803198  11.31251       1.648426  17.78201 7.602140  33.03084 2.495283  -15.24884      8.001185 
1 1 1 32 18 5  o 26.25804 4.994212  8.574602       2.383359  11.73377       4.912356  7.602001       2.725658  27.74175 8.252124  24.77433 5.627705  2.967422       9.988423 
1 1 1 32 18 6  o 19.89230 3.185188  4.831299       1.265463  3.721855       1.921409  5.681206       1.681717  17.18396 5.171026  22.60065 3.720507  -5.416689      6.370375 
1 1 1 32 18 7  o 14.23405 4.138782  1.714086       1.384815  4.591346       3.752562  1.260473       1.489983  17.13008 6.966590  11.33802 4.470421  5.792051       8.277563 
1 1 1 32 18 8  f 14.82895 4.173464  2.193013       1.479181  4.370426       3.592551  1.748534       1.623149  17.10868 6.872859  12.54921 4.736560  4.559473       8.346928 
1 1 1 32 19 0  o 5.872262 4.065235  -0.8717992     1.527912  -0.8717992     1.527912  -0.8717992     1.527912  5.872262 4.065235  5.872262 4.065235  0.000000       0.000000 
1 1 1 32 19 1  o 21.26096 2.639039  4.925087       1.088545  5.802830       1.561921  4.096131       1.517894  23.41537 3.335248  19.10655 4.090748  4.308821       5.278078 
1 1 1 32 19 2  o 27.60232 2.114600  8.001419       1.163463  8.042944       1.585842  7.953015       1.712181  27.73628 2.858788  27.46836 3.116643  0.2679234      4.229200 
1 1 1 32 19 3  o 35.39325 2.370820  0.000000       0.000000  ?              ?         12.94835       1.678220  ?        ?         35.39325 2.370820  ?              ?        
1 1 1 32 19 4  o 22.29199 4.063839  7.230404       1.506225  3.338404       4.797155  7.656061       1.586454  17.65883 7.574956  26.92515 2.946045  -9.266319      8.127678 
1 1 1 32 19 5  o 12.58755 4.061011  -0.1329316     1.366506  3.216513       4.254864  -0.5181463     1.442948  16.66870 7.141550  8.506409 3.868529  8.162291       8.122023 
1 1 1 32 19 6  o 18.08968 3.598155  4.893866       1.455845  -0.3634190     4.196499  5.613163       1.552246  13.56503 6.325208  22.61433 3.431998  -9.049296      7.196310 
1 1 1 32 19 7  o 11.15955 3.680516  -0.3626817     1.377529  1.648475       3.652298  -0.6962286     1.487379  14.05064 6.291830  8.268452 3.820689  5.782187       7.361032 
1 1 1 32 19 8  o 15.35289 4.585944  2.929760       2.322256  4.901893       3.913911  1.858266       2.884947  17.15999 7.069185  13.54579 5.843812  3.614194       9.171887 
1 1 1 32 20 0  o 27.51583 3.116398  8.067917       1.677169  8.067917       1.677169  8.067917       1.677169  27.51583 3.116398  27.51583 3.116398  0.000000       0.000000 
1 1 1 32 20 1  o 10.55209 2.992278  0.7446563      0.9791538 1.166431       1.351116  0.2781291      1.420990  11.34796 4.310182  9.756219 4.151776  1.591743       5.984556 
1 1 1 32 20 2  o 23.14507 4.282734  6.609804       1.521894  6.651222       4.501153  6.604459       1.617134  21.39317 7.925907  24.89697 3.247652  -3.503801      8.565469 
1 1 1 32 20 3  o 14.20809 4.429619  0.000000       0.000000  ?              ?         2.320693       1.393302  ?        ?         14.20809 4.429619  ?              ?        
1 1 1 32 20 4  o 11.06238 3.636393  -0.1842414     1.238210  0.1394861      3.764455  -0.2235141     1.311167  13.61238 6.206041  8.512382 3.791895  5.099996       7.272786 
1 1 1 32 20 5  o 23.27409 3.982311  7.599485       1.412865  5.795578       4.102121  7.842279       1.504946  19.37161 7.467850  27.17657 2.768829  -7.804962      7.964622 
1 1 1 32 20 6  o 14.18894 3.722848  2.714090       1.443539  0.2212743      3.433639  3.249275       1.590968  12.48842 5.783788  15.88947 4.688942  -3.401047      7.445695 
1 1 1 32 20 7  o 10.24057 3.470490  -2.316256      2.039783  -1.184369      3.024312  -3.260840      2.762774  11.13589 5.236512  9.345245 4.555892  1.790641       6.940980 
1 1 1 32 20 8  o 11.93275 3.941383  -0.2105547     2.296558  -1.781124      3.991904  0.5664245      2.807736  11.82636 5.697272  12.03913 5.447851  -0.2127705     7.882766 
1 1 1 32 21 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 32 21 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 32 21 2  o 14.26695 6.537782  0.2286082E-01  4.248937  0.2286082E-01  4.248937  ?              ?         14.26695 6.537782  ?        ?         ?              ?        
1 1 1 32 21 3  o 14.77315 6.714539  0.9968872      4.332917  0.9968872      4.332917  ?              ?         14.77315 6.714539  ?        ?         ?              ?        
1 1 1 32 21 4  o 12.72600 4.001616  0.6668338      1.885848  0.3329307      3.641978  0.7891610      2.204391  13.50389 6.142522  11.94810 5.130414  1.555790       8.003232 
1 1 1 32 21 5  o 12.54162 3.939199  1.047016       1.823370  0.3759494      3.703863  1.261668       2.094787  13.00595 6.017191  12.07728 5.085525  0.9286709      7.878398 
1 1 1 32 21 6  o 15.45211 4.334730  2.979043       1.953140  3.867750       3.127932  2.411095       2.500534  16.56918 6.493375  14.33503 5.744181  2.234156       8.669460 
1 1 1 32 21 7  o 18.16741 4.588291  5.152187       2.088821  5.400657       3.282511  4.983103       2.707825  18.18053 6.761918  18.15429 6.203719  0.2624893E-01  9.176582 
1 1 1 32 22 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 32 22 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 32 22 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 32 22 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 32 22 4  o 12.32650 5.723719  -0.6629923E-01 3.390979  -0.6629923E-01 3.390979  ?              ?         12.32650 5.723719  ?        ?         ?              ?        
1 1 1 32 22 5  o 15.96430 4.165216  3.414703       1.924381  1.195921       3.041097  4.896516       2.485247  13.24313 5.849779  18.68547 5.930953  -5.442337      8.330433 
1 1 1 32 22 6  o 12.29103 3.824415  0.8633505      1.825905  1.817273       2.710828  0.7117611E-01  2.470335  13.40305 5.719981  11.17901 5.078032  2.224041       7.648829 
1 1 1 32 23 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 32 23 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 32 23 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 32 23 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 32 23 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 32 23 5  o 9.671553 4.658191  -2.280555      2.665002  -2.280555      2.665002  ?              ?         9.671553 4.658191  ?        ?         ?              ?        
1 1 1 32 23 6  o 9.937474 3.360242  -1.437186      1.612223  -0.3051626     3.105547  -1.854838      1.886331  11.67848 5.443881  8.196470 3.940693  3.482008       6.720484 
1 1 1 32 24 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 32 24 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 32 24 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 32 24 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 32 24 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 32 24 5  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 32 25 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 32 25 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 32 25 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 32 25 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 32 25 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 32 26 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 32 26 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 32 26 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 33 0  1  o 13.98742 5.355043  2.359246       1.231812  3.213886       5.468448  2.313563       1.264305  15.26419 9.404938  12.71066 5.123777  0.000000       0.000000 
1 1 1 33 0  2  o 7.814098 3.275635  0.7477851      0.8824234 0.4506760      1.310917  0.9939464      1.193238  7.286023 4.545406  8.342174 4.717884  0.000000       0.000000 
1 1 1 33 0  3  o 7.569542 3.352713  0.4684193      0.9725981 0.5550625      1.666364  0.4236525      1.197789  8.141749 5.096954  6.997335 4.357039  0.000000       0.000000 
1 1 1 33 0  4  o 8.912084 4.576049  -0.6825411     1.159068  0.1865589      5.496708  -0.7229834     1.185730  12.64598 8.421340  5.178192 3.583565  0.000000       0.000000 
1 1 1 33 0  5  o 11.36073 4.857245  1.581725       1.208129  -0.1418253     5.525003  1.668274       1.238091  12.35148 8.280646  10.36999 5.079587  0.000000       0.000000 
1 1 1 33 0  6  o 8.637556 4.110521  0.3895107      1.275910  -4.840974      5.122907  0.7354187      1.317425  9.424222 6.724482  7.850890 4.729364  0.000000       0.000000 
1 1 1 33 0  7  o 10.08200 4.202912  1.423107       1.339717  -2.113908      3.947618  1.883506       1.424243  9.227730 6.414068  10.93628 5.433012  0.000000       0.000000 
1 1 1 33 0  8  o 7.253217 3.636393  -0.9355715     1.343954  -1.793391      3.576440  -0.7945205     1.450244  8.765524 6.093826  5.740911 3.969722  0.000000       0.000000 
1 1 1 33 0  9  o 8.115619 3.844388  0.1014017      1.366304  0.1879010      2.977939  0.7833815E-01  1.537704  9.287760 6.188371  6.943478 4.563043  0.000000       0.000000 
1 1 1 33 0  10 o 6.443551 4.475815  -0.8846698     1.894231  -0.8846698     1.894231  -0.8846698     1.894231  6.443551 4.475815  6.443551 4.475815  0.000000       0.000000 
1 1 1 33 0  11 o 11.51496 6.264685  2.428785       2.009591  2.428785       2.009591  2.428785       2.009591  11.51496 6.264685  11.51496 6.264685  0.000000       0.000000 
1 1 1 33 1  0  o 11.53555 5.223480  2.002023       1.289469  2.002023       1.289469  2.002023       1.289469  11.53555 5.223480  11.53555 5.223480  0.000000       0.000000 
1 1 1 33 1  1  o 20.48538 1.564246  4.267096       0.6404588 4.440863       0.9053537 4.093027       0.9061376 20.91001 2.164881  20.06074 2.258485  0.8492737      3.128492 
1 1 1 33 1  2  o 22.01542 1.500639  4.936193       0.6578445 5.452862       0.9293616 4.417357       0.9313067 23.19166 2.003655  20.83918 2.234509  2.352478       3.001277 
1 1 1 33 1  3  o 17.22965 2.192403  3.148659       0.7308832 2.585921       1.041206  3.695300       1.026207  15.47639 3.452599  18.98291 2.702975  -3.506527      4.384805 
1 1 1 33 1  4  o 16.97560 2.306807  3.023686       0.7442784 2.739925       0.9592636 3.452888       1.179757  16.01957 3.104845  17.93163 3.412532  -1.912066      4.613614 
1 1 1 33 1  5  o 14.55747 2.864558  2.291190       0.8784847 1.705472       1.197501  2.973716       1.292681  12.70708 4.125455  16.40785 3.975346  -3.700767      5.729115 
1 1 1 33 1  6  o 14.13167 2.976209  2.145428       0.9153634 1.631013       1.242462  2.756097       1.353721  12.52987 4.202262  15.73347 4.215718  -3.203600      5.952418 
1 1 1 33 1  7  o 20.82516 2.449123  4.637526       0.9873570 4.680274       1.317606  4.582778       1.491100  21.17176 3.111706  20.47856 3.782868  0.6932030      4.898245 
1 1 1 33 1  8  o 20.22411 2.577031  4.464464       1.015102  4.407990       1.366347  4.534032       1.516509  20.31949 3.362160  20.12873 3.906435  0.1907597      5.154062 
1 1 1 33 1  9  o 24.65071 2.025020  6.461179       0.9972148 6.051108       1.384792  6.902886       1.437218  23.81651 2.907211  25.48492 2.819742  -1.668409      4.050040 
1 1 1 33 1  10 o 10.57491 3.171118  0.6728685      1.080227  0.3965470      1.293644  1.309312       1.963304  9.243011 3.948218  11.90680 4.963420  -2.663788      6.342237 
1 1 1 33 1  11 o 8.657579 2.823787  -0.5745570     1.125872  -2.484555      2.169327  0.1295777      1.317154  8.444924 4.096363  8.870234 3.887790  -0.4253092     5.647574 
1 1 1 33 2  0  o 40.35420 1.473277  16.40809       1.185600  16.40809       1.185600  16.40809       1.185600  40.35420 1.473277  40.35420 1.473277  0.000000       0.000000 
1 1 1 33 2  1  o 17.96287 2.251559  3.416415       0.7289118 3.455037       0.8804537 3.332277       1.299534  18.41082 2.391131  17.51492 3.815832  0.8959045      4.503119 
1 1 1 33 2  2  o 13.92735 2.630557  1.927047       0.7278483 1.452095       0.8971004 2.841914       1.245074  11.72216 3.534544  16.13255 3.896962  -4.410394      5.261113 
1 1 1 33 2  3  o 10.53856 2.618141  1.029567       0.6864782 0.8073627      0.9359560 1.288274       1.009910  9.759588 3.614538  11.31752 3.788635  -1.557934      5.236281 
1 1 1 33 2  4  o 12.11518 2.769212  1.518796       0.7546900 1.465115       0.9789707 1.597429       1.184841  11.80735 3.719422  12.42301 4.103663  -0.6156559     5.538424 
1 1 1 33 2  5  o 15.10502 2.773347  2.568547       0.8968359 3.560696       1.219820  1.401277       1.323101  18.15382 3.483965  12.05622 4.315995  6.097596       5.546695 
1 1 1 33 2  6  o 13.32378 3.022705  1.771131       0.9264193 1.140011       1.210854  2.662143       1.438725  11.19692 4.116848  15.45064 4.427025  -4.253720      6.045410 
1 1 1 33 2  7  o 9.885152 2.800481  0.4201665      0.9012098 1.242810       1.236009  -0.5135828     1.316834  11.46983 4.165007  8.300472 3.744797  3.169359       5.600963 
1 1 1 33 2  8  o 14.30567 3.043571  2.274624       0.9860212 1.384546       1.379965  3.203067       1.409390  11.89705 4.392372  16.71429 4.214305  -4.817234      6.087142 
1 1 1 33 2  9  o 14.60587 3.169141  2.542163       1.013611  2.450723       1.453389  2.628754       1.414335  14.35570 4.533404  14.85603 4.429681  -0.5003300     6.338283 
1 1 1 33 2  10 o 11.60350 3.826519  1.568899       1.030207  1.568899       1.030207  ?              ?         11.60350 3.826519  ?        ?         ?              ?        
1 1 1 33 2  11 o 9.380920 3.156943  -1.593996      1.630625  -1.964627      2.444934  -1.297053      2.188431  9.397711 4.510462  9.364131 4.418244  0.3357983E-01  6.313885 
1 1 1 33 3  0  f 16.77329 2.872687  3.053200       0.8868173 3.053200       0.8868173 3.053200       0.8868173 16.77329 2.872687  16.77329 2.872687  0.000000       0.000000 
1 1 1 33 3  1  o 10.01210 2.480441  0.8401607      0.6455849 0.2908581      0.8886121 1.454180       0.9395017 8.260712 3.379852  11.76349 3.631384  -3.502775      4.960882 
1 1 1 33 3  2  o 13.97056 2.943660  1.682267       0.7621991 1.301299       0.8568762 3.126091       1.668132  11.16604 3.472296  16.77509 4.754334  -5.609047      5.887320 
1 1 1 33 3  3  o 11.38662 2.609042  1.335472       0.6769332 1.399092       0.8986807 1.252030       1.029193  11.53539 3.549723  11.23785 3.824640  0.2975368      5.218084 
1 1 1 33 3  4  o 15.03263 2.823829  2.497464       0.8660878 2.731352       1.173688  2.217848       1.283305  15.80555 3.762039  14.25970 4.212255  1.545842       5.647657 
1 1 1 33 3  5  o 10.23204 2.843282  0.7416390      0.8465853 0.7298199      1.136187  0.7563909      1.269356  10.02925 3.916962  10.43484 4.122428  -0.4055834     5.686563 
1 1 1 33 3  6  o 18.23839 2.566415  3.947615       0.9432597 6.166594       1.282626  1.333986       1.392020  24.47844 2.619910  11.99834 4.413844  12.48010       5.132830 
1 1 1 33 3  7  o 15.07103 2.950405  2.581622       0.9582986 3.330047       1.291432  1.664552       1.429546  17.36019 3.822680  12.78188 4.495183  4.578314       5.900810 
1 1 1 33 3  8  o 9.137255 2.489440  0.1076087      0.8278393 -2.451148      1.397087  1.492143       1.027687  6.519829 3.191052  11.75468 3.821836  -5.234851      4.978880 
1 1 1 33 3  9  o 17.94931 3.171141  4.531981       1.306384  5.918310       1.539310  0.9625341      2.469981  23.32260 3.300040  12.57602 5.416112  10.74658       6.342281 
1 1 1 33 3  10 o 14.69225 3.653327  2.824625       1.340755  2.426850       1.898186  3.220668       1.894049  13.86019 5.144634  15.52431 5.188442  -1.664121      7.306654 
1 1 1 33 3  11 o 10.68668 3.373156  0.1149284      1.523747  1.055527       2.004863  -1.171474      2.344612  11.59171 4.932156  9.781647 4.602886  1.810068       6.746312 
1 1 1 33 4  0  o 9.489706 4.283516  1.339438       0.8671303 1.339438       0.8671303 1.339438       0.8671303 9.489706 4.283516  9.489706 4.283516  0.000000       0.000000 
1 1 1 33 4  1  o 9.971380 2.474500  0.8763012      0.6159366 0.5666856      0.8168553 1.284331       0.9377337 8.733529 3.341358  11.20923 3.650744  -2.475702      4.949000 
1 1 1 33 4  2  o 9.061222 2.361421  0.3128660      0.6400744 -0.5575175     0.8541015 1.427933       0.9667288 6.422867 2.938214  11.69958 3.697584  -5.276710      4.722842 
1 1 1 33 4  3  o 18.04719 2.263159  3.420641       0.7941341 3.468818       1.195787  3.382628       1.062195  17.97881 3.448562  18.11557 2.931719  -0.1367645     4.526318 
1 1 1 33 4  4  o 18.82426 3.403672  4.959359       1.009252  5.354301       1.053594  0.5614070      3.515864  22.90468 2.299954  14.74384 6.407038  8.160845       6.807343 
1 1 1 33 4  5  o 19.04403 3.945892  2.914127       0.8142080 2.783983       0.8321707 5.831539       3.940021  16.46494 2.527099  21.62313 7.476232  -5.158186      7.891785 
1 1 1 33 4  6  o 22.53669 4.454919  5.847183       2.074799  4.458321       2.658440  8.011431       3.318567  19.41210 6.131327  25.66128 6.464678  -6.249178      8.909839 
1 1 1 33 4  7  o 22.68141 4.294152  6.261652       2.052255  4.380970       2.861676  8.253122       2.944759  19.03970 6.377519  26.32312 5.752062  -7.283426      8.588304 
1 1 1 33 4  8  o 16.23521 2.737648  2.864051       0.9703146 1.264016       1.326632  4.704682       1.422883  11.51542 4.295603  20.95499 3.395092  -9.439575      5.475295 
1 1 1 33 4  9  o 10.97629 2.958650  0.8994160      0.9977115 -0.3478929     1.447385  2.028666       1.377185  8.715880 3.929458  13.23670 4.424228  -4.520823      5.917300 
1 1 1 33 4  10 o 13.09525 3.586423  1.997119       1.346320  2.255191       1.785286  1.656836       2.050017  13.55699 4.997489  12.63350 5.145370  0.9234858      7.172847 
1 1 1 33 4  11 o 12.02510 3.588693  0.8626091      1.522189  -0.4677243     2.005581  2.670192       2.337810  9.731310 4.472875  14.31890 5.613222  -4.587586      7.177386 
1 1 1 33 5  0  f 10.95479 4.200092  1.665703       0.8653644 1.665703       0.8653644 1.665703       0.8653644 10.95479 4.200092  10.95479 4.200092  0.000000       0.000000 
1 1 1 33 5  1  o 10.58612 2.477618  1.121060       0.6195862 1.360242       0.8487474 0.8481820      0.9065614 11.36521 3.440190  9.807043 3.566434  1.558163       4.955235 
1 1 1 33 5  2  o 18.47396 2.278754  3.545670       0.8155143 3.870407       1.264642  3.314501       1.067005  19.01694 3.452304  17.93098 2.975311  1.085962       4.557508 
1 1 1 33 5  3  o 14.18008 2.690271  2.188084       0.7542643 2.221543       0.9283022 2.123078       1.293913  14.35251 3.300770  14.00765 4.249135  0.3448572      5.380542 
1 1 1 33 5  4  o 15.23257 2.806513  2.634595       0.9494719 1.055567       1.427561  3.887188       1.271466  11.46250 4.408222  19.00264 3.474715  -7.540138      5.613026 
1 1 1 33 5  5  o 11.55673 2.649632  0.7934176      0.8477424 -0.6602100     1.119575  2.746880       1.297864  7.382126 3.371603  15.73133 4.088335  -8.349207      5.299263 
1 1 1 33 5  6  o 9.435499 2.750107  0.3114458      0.8679683 0.8247339      1.172021  -0.3119903     1.291668  10.33723 3.990328  8.533766 3.785451  1.803466       5.500214 
1 1 1 33 5  7  o 16.93238 2.814933  3.178530       0.9347687 2.903620       1.255344  3.520669       1.400453  16.12466 3.924256  17.74010 4.036782  -1.615438      5.629866 
1 1 1 33 5  8  o 11.08958 3.046714  1.038497       0.9702958 1.230004       1.386724  0.8548054      1.358134  11.52088 4.369317  10.65828 4.247228  0.8626060      6.093429 
1 1 1 33 5  9  o 8.353018 2.680066  -0.7105881     1.026034  -2.050401      1.584639  0.2565984      1.346366  7.358245 3.555087  9.347791 4.011530  -1.989545      5.360132 
1 1 1 33 5  10 o 13.18752 3.508807  1.829064       1.246379  2.991151       2.030032  1.125966       1.579035  15.14996 5.353810  11.22508 4.536919  3.924877       7.017615 
1 1 1 33 5  11 o 13.31178 3.624776  2.159480       1.384124  2.571099       1.816871  1.590201       2.136679  14.11130 5.057032  12.51225 5.194461  1.599044       7.249552 
1 1 1 33 6  0  o 27.93139 1.764641  7.936129       0.9776818 7.936129       0.9776818 7.936129       0.9776818 27.93139 1.764641  27.93139 1.764641  0.000000       0.000000 
1 1 1 33 6  1  o 8.145452 2.319764  0.2322410      0.6126731 -0.3225736     0.8887234 0.7347247      0.8457727 6.977608 3.114644  9.313297 3.438636  -2.335689      4.639528 
1 1 1 33 6  2  o 15.92911 2.155637  2.698525       0.6608745 2.664694       0.9078134 2.736669       0.9639457 15.83931 2.975239  16.01890 3.120100  -0.1795835     4.311273 
1 1 1 33 6  3  o 23.58226 2.007366  5.801142       0.9295627 5.275996       1.415530  6.199313       1.232578  22.55507 3.137941  24.60946 2.504277  -2.054380      4.014732 
1 1 1 33 6  4  o 15.25337 2.599763  2.474707       0.7654480 2.240515       0.9641265 2.874018       1.258939  14.36017 3.404381  16.14656 3.930048  -1.786390      5.199527 
1 1 1 33 6  5  o 27.02760 1.651321  7.523514       0.8538187 7.648852       1.068481  7.302084       1.420183  27.43493 1.947300  26.62026 2.667485  0.8146725      3.302643 
1 1 1 33 6  6  o 36.07559 1.525827  13.04424       1.088142  11.84436       1.413877  14.78746       1.704195  34.10323 2.072938  38.04795 2.239535  -3.944725      3.051654 
1 1 1 33 6  7  o 25.93306 2.088168  6.990113       1.075713  6.662787       1.427675  7.419996       1.636115  25.28456 2.823216  26.58156 3.077537  -1.297007      4.176336 
1 1 1 33 6  8  o 12.63790 4.416484  0.000000       0.000000  ?              ?         1.716492       1.378071  ?        ?         12.63790 4.416484  ?              ?        
1 1 1 33 6  9  o 10.97394 3.171763  0.8492271      1.090591  1.272371       1.695131  0.5503798      1.424571  11.88848 4.742626  10.05941 4.212816  1.829066       6.343526 
1 1 1 33 6  10 o 13.27227 3.389668  2.082534       1.164112  1.725866       1.768973  2.354975       1.546058  12.63937 4.897485  13.90517 4.687646  -1.265800      6.779335 
1 1 1 33 7  0  o 4.319585 3.001643  -0.6081765     0.8592672 -0.6081765     0.8592672 -0.6081765     0.8592672 4.319585 3.001643  4.319585 3.001643  0.000000       0.000000 
1 1 1 33 7  1  o 7.514405 2.262403  -0.1504825E-01 0.6083142 0.3142252      0.8683377 -0.3323862     0.8524546 8.234595 3.350434  6.794215 3.041128  1.440381       4.524806 
1 1 1 33 7  2  o 18.89549 2.393573  3.805102       0.8324964 3.707194       1.427845  3.855525       1.024686  18.40184 3.991789  19.38915 2.642421  -0.9873104     4.787146 
1 1 1 33 7  3  o 7.380419 2.328683  -0.3347001     0.7009168 0.1063527      0.8392740 -1.351527      1.274330  7.616999 3.213732  7.143839 3.370904  0.4731593      4.657367 
1 1 1 33 7  4  o 14.74251 2.886803  2.414353       0.8823034 2.607978       1.185094  2.173566       1.321562  15.38737 3.855245  14.09765 4.297861  1.289721       5.773606 
1 1 1 33 7  5  f 8.284517 2.574226  -0.2006718     0.7848564 -0.3540179     0.9699419 0.9016805E-01  1.335784  7.242176 3.242728  9.326859 3.998910  -2.084683      5.148453 
1 1 1 33 7  6  o 11.47973 2.803545  1.346303       0.7861969 1.643211       0.9488229 0.6958899      1.404330  12.33044 3.615476  10.62901 4.285767  1.701432       5.607091 
1 1 1 33 7  7  o 19.61724 2.634586  3.977062       0.9924751 3.118173       1.248364  5.452478       1.636175  16.69841 3.819208  22.53606 3.630126  -5.837656      5.269172 
1 1 1 33 7  8  o 7.786605 3.632917  0.000000       0.000000  ?              ?         -1.009313      1.386913  ?        ?         7.786605 3.632917  ?              ?        
1 1 1 33 7  9  o 9.997593 3.111224  0.1204862      1.172675  0.2040735      1.901003  0.6913984E-01  1.489937  10.57720 4.653040  9.417990 4.131352  1.159206       6.222448 
1 1 1 33 7  10 o 15.29028 3.188138  2.550370       1.201311  4.981493       1.805572  0.6193921      1.609162  20.13340 4.585153  10.44716 4.430946  9.686236       6.376277 
1 1 1 33 8  0  o 4.388369 3.146892  -1.472179      1.161501  -1.472179      1.161501  -1.472179      1.161501  4.388369 3.146892  4.388369 3.146892  0.000000       0.000000 
1 1 1 33 8  1  o 17.64977 2.494026  3.733814       0.7990477 2.228833       1.386999  4.481425       0.9775714 14.33837 4.409431  20.96116 2.331863  -6.622790      4.988053 
1 1 1 33 8  2  o 15.60611 2.160178  2.535170       0.6408873 2.217030       0.8259167 3.016640       1.016042  14.40254 2.968732  16.80967 3.138807  -2.407125      4.320356 
1 1 1 33 8  3  o 17.52555 2.406304  3.295120       0.8200601 3.505178       1.105798  3.038410       1.222435  18.38990 3.006534  16.66120 3.757919  1.728704       4.812609 
1 1 1 33 8  4  o 8.782641 2.569654  0.2959081      0.7424360 0.6271563      0.9179006 -0.3308295     1.262588  9.163559 3.532565  8.401724 3.732755  0.7618351      5.139307 
1 1 1 33 8  5  f 16.00581 2.588340  2.756940       0.7668095 2.687963       0.9256022 2.907858       1.369126  15.85284 3.027729  16.15877 4.198914  -0.3059235     5.176681 
1 1 1 33 8  6  o 13.68374 2.860152  1.802451       0.7837047 1.369563       0.9286590 2.873609       1.460814  11.39174 3.626483  15.97575 4.423855  -4.584014      5.720304 
1 1 1 33 8  7  o 10.60837 3.483803  -0.2627706     1.235746  -2.228028      3.696722  -0.1553765E-01 1.311174  12.25941 5.771989  8.957329 3.902777  3.302081       6.967606 
1 1 1 33 8  8  o 10.76837 2.945740  0.9005184      0.9385827 0.2232327      1.304533  1.627367       1.351422  9.235804 3.955594  12.30093 4.366097  -3.065131      5.891479 
1 1 1 33 8  9  o 11.18035 3.203737  1.058242       1.106269  1.214867       1.701693  0.9435948      1.455905  11.62926 4.705896  10.73145 4.348593  0.8978109      6.407474 
1 1 1 33 8  10 o 12.06786 3.480264  1.038887       1.561659  -3.812876      3.180501  2.580202       1.792633  9.816871 4.807084  14.31884 5.033974  -4.501972      6.960528 
1 1 1 33 9  0  o 18.85912 2.556650  3.791172       0.9368153 3.791172       0.9368153 3.791172       0.9368153 18.85912 2.556650  18.85912 2.556650  0.000000       0.000000 
1 1 1 33 9  1  o 7.239396 2.381946  -0.7871608     0.7384809 -0.8199568     0.8682287 -0.7013659     1.404283  6.078816 2.847632  8.399976 3.819118  -2.321160      4.763892 
1 1 1 33 9  2  o 8.318813 2.296672  -0.7703937E-01 0.6276879 -0.9700342     0.8165589 1.212783       0.9813591 5.626966 2.674098  11.01066 3.734704  -5.383694      4.593344 
1 1 1 33 9  3  o 11.90765 2.737640  1.095896       0.7569454 0.4014533      0.9181350 2.569541       1.337472  8.595089 3.465479  15.22021 4.239002  -6.625117      5.475279 
1 1 1 33 9  4  o 31.07952 1.440593  10.24968       0.8242877 11.05152       1.012356  8.672432       1.419848  33.07851 1.530232  29.08053 2.441235  3.997980       2.881187 
1 1 1 33 9  5  o 12.04909 2.782443  1.521377       0.7478181 1.604197       0.9069882 1.345536       1.321579  12.19141 3.522130  11.90676 4.308429  0.2846479      5.564886 
1 1 1 33 9  6  o 11.23465 3.127398  0.7620754      1.114287  -0.4888218     1.685200  1.733853       1.485334  9.481894 4.259205  12.98740 4.580573  -3.505511      6.254796 
1 1 1 33 9  7  o 11.14337 3.753336  -0.3090241     1.358310  -5.650244      5.356484  0.5804168E-01  1.404208  12.94900 6.318299  9.337739 4.053298  3.611264       7.506672 
1 1 1 33 9  8  o 15.68467 4.167261  2.840687       1.378317  1.881917       4.668640  2.932233       1.442619  15.70079 7.069040  15.66854 4.415078  0.3224468E-01  8.334521 
1 1 1 33 9  9  o 10.04753 3.066894  0.4728741      1.116706  0.5041500      1.697693  0.4490215      1.482594  10.31156 4.466115  9.783488 4.204422  0.5280733      6.133787 
1 1 1 33 9  10 o 9.721565 3.011707  0.1159498      1.139969  -0.5495117     1.576019  0.8461560      1.650908  8.661777 3.974455  10.78135 4.526061  -2.119578      6.023414 
1 1 1 33 10 0  o 7.148061 4.463350  0.4354205      1.267578  0.4354205      1.267578  0.4354205      1.267578  7.148061 4.463350  7.148061 4.463350  0.000000       0.000000 
1 1 1 33 10 1  o 28.14419 1.303880  8.106503       0.7232842 8.573638       0.9627616 7.501266       1.095875  29.12123 1.653024  27.16715 2.016911  1.954077       2.607761 
1 1 1 33 10 2  o 9.095423 2.595695  0.4489039      0.6912934 0.3883305      0.8422803 0.5739191      1.210033  8.303580 3.331108  9.887265 3.981740  -1.583685      5.191390 
1 1 1 33 10 3  o 15.41759 2.617545  2.474459       0.7371210 2.291371       0.8692856 2.943020       1.390643  14.59038 3.075171  16.24480 4.236683  -1.654417      5.235090 
1 1 1 33 10 4  o 15.17110 2.451775  2.809211       0.7075662 3.336731       0.8380687 1.499887       1.320334  18.06124 2.320076  12.28096 4.319959  5.780275       4.903549 
1 1 1 33 10 5  o 18.88351 2.225226  3.864504       0.7381769 3.993593       0.8829541 3.564799       1.345363  19.76894 2.233186  17.99808 3.849599  1.770857       4.450452 
1 1 1 33 10 6  o 17.28758 3.347982  3.380967       1.164930  3.875932       1.895661  3.080628       1.476655  18.15738 5.043231  16.41778 4.404743  1.739603       6.695965 
1 1 1 33 10 7  o 14.47029 3.238263  2.383496       1.036851  2.582661       1.616876  2.244390       1.351269  14.91663 4.788857  14.02394 4.360303  0.8926821      6.476527 
1 1 1 33 10 8  o 13.47737 3.296762  2.104046       1.090549  1.750808       1.595963  2.413446       1.493653  12.71796 4.717995  14.23677 4.605983  -1.518817      6.593524 
1 1 1 33 10 9  f 11.80003 3.268158  1.471530       1.121783  1.383301       1.658523  1.545930       1.523007  11.71493 4.684850  11.88513 4.558026  -0.1702013     6.536316 
1 1 1 33 10 10 f 8.346963 2.722183  -0.6311805     1.062379  -0.8392659     1.508320  -0.4263142     1.496608  8.120644 3.788698  8.573282 3.909846  -0.4526386     5.444366 
1 1 1 33 11 0  o 28.51235 2.311697  8.376660       1.301358  8.376660       1.301358  8.376660       1.301358  28.51235 2.311697  28.51235 2.311697  0.000000       0.000000 
1 1 1 33 11 1  o 9.305507 2.466124  0.7167570      0.6200269 0.7586205      0.8437107 0.6676031      0.9142297 9.342284 3.436343  9.268729 3.538164  0.7355499E-01  4.932247 
1 1 1 33 11 2  o 8.401148 2.542974  0.1052152      0.6763206 0.8168714E-01  0.7833498 0.1741015      1.340385  7.314460 3.096359  9.487837 4.034776  -2.173377      5.085947 
1 1 1 33 11 3  o 12.44949 2.676456  1.581390       0.6912806 1.391782       0.8413021 1.975473       1.212879  11.42189 3.418609  13.47708 4.119075  -2.055192      5.352912 
1 1 1 33 11 4  o 7.425961 2.341533  -0.3415258     0.6467903 -0.5062202     0.7718738 0.4673774E-01  1.185141  6.091370 2.789333  8.760552 3.761745  -2.669182      4.683066 
1 1 1 33 11 5  o 18.08304 2.828500  3.288743       1.027180  5.500246       1.675727  1.957654       1.300059  22.73973 3.684582  13.42636 4.292494  9.313366       5.657000 
1 1 1 33 11 6  o 11.62010 3.071928  0.3910546      1.083556  2.796860       1.746253  -1.115173      1.381727  15.54050 4.975524  7.699702 3.604321  7.840799       6.143856 
1 1 1 33 11 7  o 14.97709 3.374330  2.716993       1.173319  1.717916       1.991205  3.248405       1.452218  13.27284 5.185065  16.68135 4.319666  -3.408512      6.748660 
1 1 1 33 11 8  o 10.70742 3.391371  0.1893389E-01  1.355375  -0.4538180E-01 1.589738  0.1901105      2.593518  9.529589 4.216866  11.88525 5.312592  -2.355664      6.782742 
1 1 1 33 11 9  f 14.62495 3.477082  2.665652       1.201810  2.918008       1.752201  2.441469       1.651497  15.16375 4.990381  14.08615 4.843189  1.077600       6.954163 
1 1 1 33 11 10 o 10.10105 3.030260  0.1653082      1.109150  -0.9435794     1.450288  1.727713       1.721501  7.826278 3.668766  12.37582 4.823905  -4.549540      6.060520 
1 1 1 33 12 0  o 3.860879 2.758994  -1.048206      0.8714990 -1.048206      0.8714990 -1.048206      0.8714990 3.860879 2.758994  3.860879 2.758994  0.000000       0.000000 
1 1 1 33 12 1  o 9.595577 2.546134  0.7097322      0.7167279 1.261208       0.8611712 -0.5332299     1.292871  10.98268 3.491815  8.208474 3.706537  2.774206       5.092268 
1 1 1 33 12 2  o 19.15269 3.479877  4.144817       0.7982214 4.181913       0.8248334 3.597590       3.167996  20.27121 2.034495  18.03416 6.655750  2.237049       6.959754 
1 1 1 33 12 3  o 14.47077 3.573989  1.735473       0.7559310 1.678119       0.7802043 2.614434       3.054295  12.45900 3.132052  16.48255 6.425251  -4.023547      7.147978 
1 1 1 33 12 4  o 17.32687 2.988199  3.377831       1.028361  3.687047       1.405285  3.021345       1.508879  18.26824 3.957813  16.38550 4.478064  1.882738       5.976398 
1 1 1 33 12 5  o 10.77185 2.849377  0.9100803      0.8130866 1.561708       1.342733  0.5327908      1.021709  12.36240 4.355651  9.181307 3.674791  3.181095       5.698753 
1 1 1 33 12 6  o 11.40387 3.590586  -0.2836354E-01 1.581048  0.5671211E-01  1.942234  -0.1954792     2.722121  10.73745 4.713494  12.07030 5.417769  -1.332850      7.181173 
1 1 1 33 12 7  o 14.63228 4.509693  1.439228       2.199019  3.047974       4.340288  0.8836540      2.550622  16.58675 7.161910  12.67780 5.482370  3.908951       9.019386 
1 1 1 33 12 8  o 9.916632 3.052401  0.3001405      1.115009  0.7285341E-01  1.822023  0.4362206      1.409820  10.11944 4.491484  9.713820 4.134631  0.4056225      6.104802 
1 1 1 33 12 9  o 15.15188 3.541400  2.689890       1.263007  4.183926       2.010291  1.715570       1.623414  17.83188 5.273499  12.47188 4.728240  5.359999       7.082799 
1 1 1 33 13 0  o 12.92255 4.091063  2.148110       0.9270350 2.148110       0.9270350 2.148110       0.9270350 12.92255 4.091063  12.92255 4.091063  0.000000       0.000000 
1 1 1 33 13 1  o 9.763659 2.679883  0.7103705      0.7030314 0.7307175      0.8378372 0.6619560      1.292400  9.239602 3.420257  10.28771 4.126612  -1.048113      5.359765 
1 1 1 33 13 2  o 11.03032 2.670167  1.239469       0.6607385 1.384567       0.7500510 0.7367275      1.396154  11.35358 3.178463  10.70706 4.291451  0.6465225      5.340335 
1 1 1 33 13 3  o 9.731425 2.835801  0.2217226      0.9390771 1.069935       1.331291  -0.6182930     1.324843  11.26209 4.278186  8.200760 3.723466  3.061331       5.671603 
1 1 1 33 13 4  f 14.87872 3.097980  2.389501       0.9634980 2.955677       1.567745  2.045859       1.221384  16.12717 4.621392  13.63028 4.127063  2.496891       6.195960 
1 1 1 33 13 5  o 16.98537 3.082722  3.289347       1.039512  3.442259       1.636148  3.185842       1.346114  17.20211 4.646173  16.76863 4.052872  0.4334774      6.165444 
1 1 1 33 13 6  o 9.528238 2.957201  0.1168309E-01  1.049537  -0.2213677     1.778532  0.1362008      1.300026  9.928419 4.419670  9.128058 3.930225  0.8003607      5.914402 
1 1 1 33 13 7  o 12.06554 3.180033  1.422280       1.041606  2.133687       1.571745  0.8651742      1.390887  13.55838 4.718689  10.57269 4.264318  2.985689       6.360065 
1 1 1 33 13 8  o 10.73133 3.142655  0.8333026      1.079371  1.518206       1.742238  0.4066767      1.375044  12.01076 4.802264  9.451894 4.055043  2.558862       6.285310 
1 1 1 33 13 9  o 14.73155 3.438896  2.787352       1.197386  2.231171       1.744767  3.282492       1.646242  13.48326 4.943351  15.97983 4.781976  -2.496569      6.877792 
1 1 1 33 14 0  o 4.788766 3.239908  -0.3211576     0.8803470 -0.3211576     0.8803470 -0.3211576     0.8803470 4.788766 3.239908  4.788766 3.239908  0.000000       0.000000 
1 1 1 33 14 1  o 8.989315 2.453462  0.6032034      0.6203716 0.7153812      0.7921881 0.4253187      0.9975722 9.071445 3.330445  8.907185 3.603616  0.1642599      4.906925 
1 1 1 33 14 2  o 8.247761 2.556719  -0.1682016     0.8113213 -0.9098607E-02 1.128347  -0.3385121     1.167413  8.456245 3.651477  8.039275 3.579660  0.4169703      5.113438 
1 1 1 33 14 3  o 20.29951 2.530958  4.330729       0.9963108 5.268097       1.540644  3.656942       1.306196  22.33734 3.448584  18.26169 3.705436  4.075657       5.061916 
1 1 1 33 14 4  o 13.15044 3.498560  1.733980       1.254545  2.345709       1.388500  -0.9853874     2.927525  14.42720 4.406759  11.87368 5.435088  2.553520       6.997121 
1 1 1 33 14 5  o 10.63157 2.976399  0.8150883      0.9565337 0.3501388      1.362319  1.267191       1.343366  9.709764 4.095474  11.55338 4.320058  -1.843620      5.952799 
1 1 1 33 14 6  o 10.70772 3.732833  -1.585909      1.261067  0.3608919      4.482480  -1.753238      1.314145  14.66648 6.718434  6.748950 3.255580  7.917535       7.465665 
1 1 1 33 14 7  f 10.65046 2.933450  0.1451107      1.056531  2.373654       1.587680  -1.626112      1.415432  14.11962 4.750325  7.181304 3.443100  6.938316       5.866900 
1 1 1 33 14 8  f 11.35891 3.241492  0.8993210      1.219773  -0.3721621     1.741739  2.123126       1.708771  9.354593 4.253187  13.36322 4.892800  -4.008629      6.482985 
1 1 1 33 14 9  o 10.11152 3.135509  0.1550075      1.243761  1.111931       1.805861  -0.7085501     1.715503  11.40681 4.757955  8.816231 4.085036  2.590577       6.271017 
1 1 1 33 15 0  o 3.810800 2.714664  -0.9384997     0.8252640 -0.9384997     0.8252640 -0.9384997     0.8252640 3.810800 2.714664  3.810800 2.714664  0.000000       0.000000 
1 1 1 33 15 1  o 8.732402 2.342118  0.6104998      0.5610354 0.7651961      0.7013893 0.3356912      0.9348338 8.989223 3.149900  8.475581 3.467016  0.5136414      4.684236 
1 1 1 33 15 2  o 28.72594 1.802107  8.531137       1.030735  8.235575       1.514116  8.786401       1.407118  28.21389 2.683281  29.23800 2.406317  -1.024101      3.604214 
1 1 1 33 15 3  o 28.35418 1.966652  8.206382       1.103087  9.558336       1.721883  7.265316       1.436590  30.26993 2.844214  26.43844 2.716859  3.831486       3.933303 
1 1 1 33 15 4  o 17.54263 3.011127  3.452749       1.050236  4.433749       1.593287  2.699013       1.396590  19.75860 4.162395  15.32665 4.352242  4.431950       6.022253 
1 1 1 33 15 5  o 11.36617 3.895436  -0.7839826     1.382633  -1.576690      5.150622  -0.7224241     1.435315  14.43175 6.800133  8.300589 3.802090  6.131157       7.790872 
1 1 1 33 15 6  o 12.77925 3.960831  1.095955       1.314104  0.4113895      4.460531  1.161018       1.375135  14.40404 6.640790  11.15447 4.318870  3.249570       7.921662 
1 1 1 33 15 7  o 12.58915 3.236157  1.855133       1.112044  0.8116467      1.812280  2.485307       1.408355  11.01970 4.689044  14.15861 4.461357  -3.138911      6.472314 
1 1 1 33 15 8  o 11.19121 3.270737  0.8901688      1.216169  0.1757089      1.700192  1.638783       1.740356  9.965872 4.391673  12.41654 4.848103  -2.450673      6.541475 
1 1 1 33 16 0  o 16.79170 2.808504  3.060049       0.8733467 3.060049       0.8733467 3.060049       0.8733467 16.79170 2.808504  16.79170 2.808504  0.000000       0.000000 
1 1 1 33 16 1  o 22.47023 2.069506  4.987083       0.8654612 6.077580       1.597586  4.534121       1.029634  23.97222 3.332162  20.96824 2.455223  3.003977       4.139012 
1 1 1 33 16 2  o 19.43417 2.664771  4.120568       0.9891126 4.202097       1.591923  4.069303       1.262352  19.24750 4.249210  19.62083 3.216866  -0.3733311     5.329542 
1 1 1 33 16 3  o 20.14862 2.604491  4.431928       1.021284  5.265880       1.489652  3.692300       1.402880  22.21708 3.352492  18.08016 3.986765  4.136917       5.208982 
1 1 1 33 16 4  o 15.48992 3.025250  2.776332       0.9694177 2.919001       1.345287  2.622227       1.398170  15.92285 4.173666  15.05699 4.380533  0.8658628      6.050501 
1 1 1 33 16 5  o 16.94250 4.045925  3.505878       1.286861  2.680199       4.312213  3.586599       1.348297  16.24082 7.076974  17.64418 3.923580  -1.403357      8.091850 
1 1 1 33 16 6  o 15.73974 3.864358  3.143332       1.313072  1.323343       3.922378  3.373035       1.393472  14.56931 6.522297  16.91017 4.146408  -2.340867      7.728716 
1 1 1 33 16 7  o 9.542647 2.950070  0.1969417      1.068862  0.4962518      1.581092  -0.5497748E-01 1.450531  10.10744 4.342677  8.977855 3.994098  1.129585       5.900141 
1 1 1 33 16 8  o 16.12483 3.290078  3.136405       1.260023  1.229802       1.710884  5.396289       1.862659  11.50279 4.695292  20.74687 4.610063  -9.244081      6.580156 
1 1 1 33 17 0  o 9.853127 5.351945  1.538318       1.464768  1.538318       1.464768  1.538318       1.464768  9.853127 5.351945  9.853127 5.351945  0.000000       0.000000 
1 1 1 33 17 1  o 16.34444 2.683310  2.812606       0.8347461 3.801157       1.419586  2.290146       1.032021  18.36204 3.977695  14.32684 3.602576  4.035201       5.366620 
1 1 1 33 17 2  o 18.92715 2.967708  4.071898       1.080204  4.181746       1.691871  3.996305       1.403503  18.97286 4.517353  18.88144 3.850023  0.9142113E-01  5.935416 
1 1 1 33 17 3  o 16.25164 2.997774  2.934745       0.9758001 3.796325       1.553779  2.373623       1.253921  18.09903 4.341657  14.40425 4.134804  3.694776       5.995547 
1 1 1 33 17 4  o 15.97641 3.837997  3.270313       1.292114  -0.2112385     4.461926  3.589003       1.349958  14.26051 6.600172  17.69231 3.919008  -3.431804      7.675994 
1 1 1 33 17 5  o 13.70629 4.217564  0.7474709      1.235065  4.601607       4.360630  0.4113279      1.287798  17.94350 7.433205  9.469074 3.987335  8.474424       8.435127 
1 1 1 33 17 6  o 11.42586 3.845607  -1.152075      2.167519  -0.3791702     4.089544  -1.454016      2.556071  12.84071 6.053052  10.01100 4.745031  2.829715       7.691213 
1 1 1 33 17 7  o 11.29125 3.353979  0.8240097      1.358767  -2.994780      3.052155  1.767917       1.517429  10.06401 4.874668  12.51848 4.608071  -2.454472      6.707958 
1 1 1 33 17 8  o 15.28833 4.051383  2.744693       1.552117  5.010646       2.905483  1.839829       1.836051  17.90656 6.397234  12.67011 4.972946  5.236449       8.102765 
1 1 1 33 18 0  o 38.59156 2.537963  15.38302       1.941571  15.38302       1.941571  15.38302       1.941571  38.59156 2.537963  38.59156 2.537963  0.000000       0.000000 
1 1 1 33 18 1  o 36.44373 1.895265  13.88928       1.381339  14.08215       1.962787  13.70002       1.944360  36.69799 2.674244  36.18948 2.686361  0.5085106      3.790529 
1 1 1 33 18 2  o 17.59101 3.467175  4.372186       1.309958  -0.2651596     3.683361  5.043651       1.401591  13.46236 6.137964  21.71966 3.226549  -8.257305      6.934351 
1 1 1 33 18 3  o 11.81679 4.022677  -0.7055871     1.274078  1.708993       4.904714  -0.8803090     1.319370  15.95612 7.211395  7.677453 3.567003  8.278667       8.045355 
1 1 1 33 18 4  o 10.44586 3.360442  0.1999173      1.180559  -3.615664      3.773402  0.6139241      1.242958  11.14618 5.405385  9.745527 3.994009  1.400656       6.720885 
1 1 1 33 18 5  o 10.19213 3.351284  -0.3815725E-02 1.169904  -2.790502      3.755126  0.2957428      1.231179  11.35434 5.483515  9.029918 3.854282  2.324425       6.702568 
1 1 1 33 18 6  o 13.81063 3.612907  2.413089       1.394711  -0.3433580     3.162346  3.078732       1.554015  11.95259 5.541360  15.66867 4.637424  -3.716084      7.225813 
1 1 1 33 18 7  o 10.79810 3.371048  0.5314178      1.322388  -0.4404394     2.708808  0.8355005      1.515210  11.07953 5.133541  10.51667 4.370655  0.5628653      6.742096 
1 1 1 33 19 0  o 12.27793 5.518604  2.371595       1.439265  2.371595       1.439265  2.371595       1.439265  12.27793 5.518604  12.27793 5.518604  0.000000       0.000000 
1 1 1 33 19 1  o 10.44148 4.438369  0.000000       0.000000  ?              ?         0.4704685      1.620687  ?        ?         10.44148 4.438369  ?              ?        
1 1 1 33 19 2  o 14.74625 3.660758  2.693740       1.385542  1.127319       2.635922  3.291768       1.628692  13.04424 5.605927  16.44826 4.709373  -3.404020      7.321517 
1 1 1 33 19 3  o 17.06649 4.338802  3.374589       1.330531  3.598158       5.294513  3.359518       1.374645  17.21890 7.647746  16.91409 4.100341  0.3048077      8.677604 
1 1 1 33 19 4  o 12.22126 3.792633  0.9812688      1.316282  -0.2699901E-01 3.991416  1.104302       1.394280  13.43964 6.228757  11.00288 4.328839  2.436754       7.585267 
1 1 1 33 19 5  o 11.75369 3.807376  -0.6192553     1.486468  3.496682       3.590032  -1.470903      1.633029  15.64709 6.626417  7.860290 3.751673  7.786804       7.614752 
1 1 1 33 19 6  f 11.31566 3.623760  -0.9225097     1.901423  -3.736353      2.676279  1.945555       2.701942  8.909232 4.376665  13.72210 5.776793  -4.812865      7.247519 
1 1 1 33 19 7  o 10.70788 3.587538  -1.255340      2.058825  -1.103987      2.851815  -1.420090      2.975350  10.72132 5.054200  10.69444 5.092817  0.2688122E-01  7.175076 
1 1 1 33 20 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 33 20 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 33 20 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 33 20 3  o 12.22052 5.972429  -3.905178      4.846952  -3.905178      4.846952  ?              ?         12.22052 5.972429  ?        ?         ?              ?        
1 1 1 33 20 4  o 20.48094 7.278303  7.383449       3.756485  7.383449       3.756485  ?              ?         20.48094 7.278303  ?        ?         ?              ?        
1 1 1 33 20 5  o 11.58668 5.344977  -0.4117544     2.895057  -0.4117544     2.895057  ?              ?         11.58668 5.344977  ?        ?         ?              ?        
1 1 1 33 20 6  o 12.69118 5.542851  0.000000       0.000000  ?              ?         1.305545       2.657835  ?        ?         12.69118 5.542851  ?              ?        
1 1 1 33 21 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 33 21 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 33 21 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 33 21 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 33 21 4  o 11.39633 5.404544  -1.556029      3.319945  -1.556029      3.319945  ?              ?         11.39633 5.404544  ?        ?         ?              ?        
1 1 1 33 21 5  o 18.45978 6.344063  5.221744       2.833398  5.221744       2.833398  ?              ?         18.45978 6.344063  ?        ?         ?              ?        
1 1 1 33 22 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 33 22 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 33 22 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 33 22 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 33 22 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 33 23 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 33 23 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 33 23 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 33 23 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 33 24 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 33 24 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 33 24 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 34 0  0  o 9.551805 6.714231  -3.840937      4.638326  -3.840937      4.638326  -3.840937      4.638326  9.551805 6.714231  9.551805 6.714231  0.000000       0.000000 
1 1 1 34 0  1  o 6.342934 2.934711  -0.4436216E-01 0.8980721 0.2519470      1.263091  -0.3473076     1.277157  6.792694 4.332165  5.893174 3.960108  0.000000       0.000000 
1 1 1 34 0  2  o 30.51506 1.779726  9.593103       1.067946  10.72229       1.552732  8.579424       1.471173  32.28016 2.432503  28.74996 2.598583  0.000000       0.000000 
1 1 1 34 0  3  o 35.15370 1.866510  12.88699       1.280967  11.22698       1.867579  14.36176       1.760298  32.85266 2.884675  37.45474 2.369406  0.000000       0.000000 
1 1 1 34 0  4  o 21.40423 3.317405  6.039011       1.141021  3.339999       1.760023  7.995807       1.498610  15.14891 6.033974  27.65955 2.758959  0.000000       0.000000 
1 1 1 34 0  5  o 19.19093 4.383160  6.183790       1.401103  2.511168       4.156974  6.654478       1.488180  13.36987 8.218633  25.01198 3.049988  0.000000       0.000000 
1 1 1 34 0  6  o 9.685193 4.355362  0.9979940      1.383663  -0.3571513     4.039974  1.178079       1.472734  10.39399 7.002511  8.976392 5.180884  0.000000       0.000000 
1 1 1 34 0  7  o 5.778304 2.956813  -1.609096      1.194367  -5.218262      3.165338  -1.009933      1.289702  6.451980 4.711122  5.104629 3.574394  0.000000       0.000000 
1 1 1 34 0  8  o 10.82856 5.737459  1.978767       1.650433  1.978767       1.650433  1.978767       1.650433  10.82856 5.737459  10.82856 5.737459  0.000000       0.000000 
1 1 1 34 0  9  o 7.245543 4.796254  0.1050965      1.740358  0.1050965      1.740358  0.1050965      1.740358  7.245543 4.796254  7.245543 4.796254  0.000000       0.000000 
1 1 1 34 0  10 f 7.607140 5.289265  -1.106912      2.702714  -1.106912      2.702714  -1.106912      2.702714  7.607140 5.289265  7.607140 5.289265  0.000000       0.000000 
1 1 1 34 1  0  o 19.55552 2.521155  4.058493       0.9597898 4.058493       0.9597898 4.058493       0.9597898 19.55552 2.521155  19.55552 2.521155  0.000000       0.000000 
1 1 1 34 1  1  o 11.54986 2.791706  1.291611       0.7424972 1.174114       0.9088013 1.527489       1.287655  10.77051 3.593982  12.32922 4.272913  -1.558703      5.583412 
1 1 1 34 1  2  o 19.08573 1.777932  3.732479       0.6780577 3.583648       0.9353445 3.897321       0.9843695 18.68773 2.502564  19.48373 2.526132  -0.7960072     3.555864 
1 1 1 34 1  3  o 12.65562 2.615408  1.735598       0.7001551 1.759511       0.9313132 1.704515       1.061808  12.72543 3.535023  12.58581 3.855522  0.1396170      5.230817 
1 1 1 34 1  4  o 12.04349 2.567030  1.534638       0.6809404 1.936280       0.9766450 1.154691       0.9499021 13.32252 3.585761  10.76446 3.674357  2.558054       5.134060 
1 1 1 34 1  5  o 10.71635 2.906273  0.7657427      0.9102231 0.7518093E-01  1.243208  1.563632       1.336331  8.990754 3.856430  12.44195 4.348982  -3.451198      5.812546 
1 1 1 34 1  6  o 8.901498 2.665836  -0.4187776E-01 0.8846828 0.8389909      1.191036  -1.126045      1.321348  10.31370 4.014008  7.489295 3.509198  2.824407       5.331672 
1 1 1 34 1  7  o 8.838511 2.751434  -0.1229060     0.9462818 0.3900959E-01  1.358317  -0.2755925     1.319037  9.143270 3.977963  8.533750 3.802284  0.6095209      5.502868 
1 1 1 34 1  8  o 10.21080 2.915328  0.6316563      0.9523242 -0.6685313E-01 1.322481  1.383993       1.372490  8.760530 3.865225  11.66108 4.365386  -2.900547      5.830657 
1 1 1 34 1  9  o 17.82000 3.137626  3.941512       1.121639  3.360565       1.574416  4.540241       1.598330  16.30641 4.618004  19.33360 4.248863  -3.027189      6.275253 
1 1 1 34 1  10 x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 34 2  0  o 16.44127 3.087495  3.001574       0.9138750 3.001574       0.9138750 3.001574       0.9138750 16.44127 3.087495  16.44127 3.087495  0.000000       0.000000 
1 1 1 34 2  1  o 18.81846 2.150330  3.643037       0.7450199 3.476741       0.9076729 3.986409       1.304278  18.41823 2.464061  19.21869 3.524779  -0.8004665     4.300659 
1 1 1 34 2  2  o 14.00485 2.704722  2.038965       0.7512881 1.741851       0.9271437 2.607131       1.282105  12.67058 3.529497  15.33912 4.099360  -2.668541      5.409445 
1 1 1 34 2  3  o 9.551190 2.773651  0.1842273      0.7952059 -0.2085403     0.9445979 1.139807       1.473373  7.396987 3.264744  11.70539 4.484864  -4.308406      5.547302 
1 1 1 34 2  4  o 12.49713 2.822488  1.682295       0.8059986 1.979807       1.029229  1.210526       1.296059  13.46054 3.707202  11.53373 4.257041  1.926811       5.644976 
1 1 1 34 2  5  o 20.85146 2.358421  4.623693       0.9453177 4.632474       1.235785  4.611308       1.467689  21.11996 2.925633  20.58296 3.699901  0.5370026      4.716842 
1 1 1 34 2  6  f 13.57187 3.015713  1.998326       0.9262233 1.484302       1.259250  2.604211       1.367148  12.01748 4.219678  15.12624 4.309573  -3.108760      6.031426 
1 1 1 34 2  7  o 22.07326 2.318381  5.481422       0.9456307 7.002558       1.297722  3.759321       1.380788  25.93542 2.501832  18.21110 3.903896  7.724319       4.636763 
1 1 1 34 2  8  o 15.80608 2.704843  2.807383       0.8552793 3.839223       1.302700  2.025638       1.133889  18.37570 3.674502  13.23645 3.970230  5.139254       5.409685 
1 1 1 34 2  9  o 11.90241 3.535591  1.182876       1.421394  0.5100605      2.389240  1.551447       1.768367  11.58413 5.142228  12.22070 4.853773  -0.6365719     7.071182 
1 1 1 34 2  10 o 14.92288 5.357913  0.000000       0.000000  ?              ?         2.985747       2.040347  ?        ?         14.92288 5.357913  ?              ?        
1 1 1 34 3  0  o 18.20304 2.624024  3.478531       0.9234694 3.478531       0.9234694 3.478531       0.9234694 18.20304 2.624024  18.20304 2.624024  0.000000       0.000000 
1 1 1 34 3  1  o 23.21597 1.451148  5.563505       0.6635416 4.775268       0.9770836 6.238170       0.9039562 21.62534 2.259117  24.80661 1.822007  -3.181269      2.902296 
1 1 1 34 3  2  o 8.479616 2.397048  0.2971549      0.6394361 -0.1914697     0.8807360 0.8418072      0.9298606 7.161890 3.157819  9.797343 3.607151  -2.635453      4.794096 
1 1 1 34 3  3  f 6.821533 2.185891  -0.6232727     0.6756812 0.7028583E-02  0.8958857 -1.454793      1.028999  7.613760 3.270015  6.029305 2.901633  1.584455       4.371781 
1 1 1 34 3  4  o 18.97915 2.129104  3.909947       0.7615342 4.727398       1.037451  2.954878       1.121383  21.47883 2.415055  16.47946 3.507114  4.999365       4.258208 
1 1 1 34 3  5  o 11.81981 3.571198  0.6483843      1.098244  0.6777202      1.178128  0.4538075      3.034155  9.993339 3.964086  13.64629 5.941367  -3.652953      7.142396 
1 1 1 34 3  6  o 14.22264 3.741886  2.014156       1.169840  2.057939       1.268573  1.765273       3.024521  13.57734 4.225443  14.86794 6.176768  -1.290605      7.483772 
1 1 1 34 3  7  o 13.95894 2.836940  2.216954       0.8400303 1.871729       1.178986  2.572922       1.197188  12.91286 4.083624  15.00502 3.939153  -2.092163      5.673880 
1 1 1 34 3  8  o 23.63579 2.125738  5.712374       0.9717160 8.260898       1.552758  4.071827       1.245816  27.88350 2.784368  19.38808 3.212840  8.495420       4.251476 
1 1 1 34 3  9  o 14.89717 3.684972  3.086063       1.343829  -3.852913      5.214953  3.579604       1.390799  12.51336 6.135043  17.28099 4.083787  -4.767630      7.369944 
1 1 1 34 3  10 o 9.462324 3.089823  -0.6040840     1.343141  -0.9697644     1.758139  -0.9150887E-01 2.081523  8.646246 4.050685  10.27840 4.666903  -1.632157      6.179647 
1 1 1 34 4  0  o 6.705836 3.908589  0.5916961      0.8516229 0.5916961      0.8516229 0.5916961      0.8516229 6.705836 3.908589  6.705836 3.908589  0.000000       0.000000 
1 1 1 34 4  1  o 16.87080 1.958943  2.963618       0.6446695 2.649276       0.8830935 3.322269       0.9432808 15.77150 2.908845  17.97009 2.624585  -2.198593      3.917886 
1 1 1 34 4  2  o 22.40138 1.893772  5.340970       0.7748085 5.632194       0.9397835 4.722899       1.369092  23.53370 1.996676  21.26907 3.218506  2.264631       3.787545 
1 1 1 34 4  3  f 9.246712 2.480475  0.4843314      0.6547552 -0.4152142E-01 0.8505093 1.249396       1.025879  7.326774 3.167061  11.16665 3.818474  -3.839876      4.960949 
1 1 1 34 4  4  o 11.65361 2.702973  1.136047       0.7521749 0.4443522      0.9456658 2.327274       1.241017  8.787744 3.527846  14.51947 4.096163  -5.731727      5.405946 
1 1 1 34 4  5  o 6.877287 2.299486  -1.199734      0.7863708 -1.401989      0.9769884 -0.8276427     1.325149  5.846717 2.817085  7.907857 3.635186  -2.061141      4.598972 
1 1 1 34 4  6  f 8.879745 2.740951  -0.2998368E-01 0.9077307 0.4523910E-02  1.187432  -0.7850324E-01 1.408023  8.597150 3.729507  9.162341 4.017714  -0.5651913     5.481902 
1 1 1 34 4  7  o 9.137321 2.751268  0.2448554      0.8797879 0.3610359      1.169578  0.9343459E-01  1.335228  9.136503 3.821176  9.138139 3.959360  -0.1635551E-02 5.502537 
1 1 1 34 4  8  o 16.54468 4.513241  1.825462       1.146277  7.851538       4.662626  1.437823       1.182571  21.52767 8.048622  11.56170 4.086202  9.965970       9.026482 
1 1 1 34 4  9  o 14.23998 4.097298  1.998330       1.264966  2.892620       4.327719  1.914789       1.322731  15.70869 6.953522  12.77127 4.335887  2.937413       8.194595 
1 1 1 34 4  10 o 12.48891 3.654233  1.586898       1.496606  1.869513       2.060151  1.271087       2.177786  12.88276 5.192398  12.09507 5.143218  0.7876883      7.308466 
1 1 1 34 5  0  o 10.65174 4.190068  1.599913       0.8527367 1.599913       0.8527367 1.599913       0.8527367 10.65174 4.190068  10.65174 4.190068  0.000000       0.000000 
1 1 1 34 5  1  o 21.54911 1.605400  4.731215       0.6893892 4.592357       0.9305749 4.900121       1.026331  21.21505 2.193195  21.88317 2.345023  -0.6681213     3.210800 
1 1 1 34 5  2  o 14.92266 2.404837  2.364540       0.6960669 2.029789       0.9055351 2.847989       1.088228  13.66283 3.337822  16.18250 3.462934  -2.519670      4.809674 
1 1 1 34 5  3  o 9.004745 2.465036  0.5802763      0.6360435 0.7542011      0.8986672 0.4057041      0.9003381 9.468248 3.534778  8.541241 3.436706  0.9270077      4.930071 
1 1 1 34 5  4  o 22.93136 1.936314  5.547240       0.8662761 6.269313       1.160844  4.639780       1.301361  24.74834 2.345297  21.11438 3.081693  3.633965       3.872629 
1 1 1 34 5  5  o 19.77346 2.363969  4.505548       0.8313254 5.183907       1.034568  3.269319       1.396624  22.47937 2.301150  17.06755 4.130145  5.411814       4.727937 
1 1 1 34 5  6  o 28.46292 2.930866  9.721817       1.401901  7.247207       2.507535  10.84698       1.690836  24.64426 5.244172  32.28158 2.618887  -7.637318      5.861732 
1 1 1 34 5  7  o 17.62470 3.030035  4.107016       1.073801  2.002298       2.067526  4.884445       1.256565  13.79766 5.305325  21.45174 2.928818  -7.654076      6.060070 
1 1 1 34 5  8  o 13.50993 4.094076  1.467572       1.169765  1.316045       5.046645  1.476176       1.202515  15.36409 7.075881  11.65577 4.120407  3.708322       8.188152 
1 1 1 34 5  9  o 12.25681 3.983696  0.3331611      1.409491  2.027387       4.367579  0.1362014      1.489168  15.07992 6.810783  9.433700 4.134317  5.646217       7.967392 
1 1 1 34 5  10 o 10.74294 3.336439  0.3161098      1.345664  -0.3377262     1.698822  1.417290       2.204666  9.173785 4.178839  12.31210 5.202365  -3.138318      6.672878 
1 1 1 34 6  0  o 15.65051 3.276122  2.789317       0.9034504 2.789317       0.9034504 2.789317       0.9034504 15.65051 3.276122  15.65051 3.276122  0.000000       0.000000 
1 1 1 34 6  1  o 23.78432 1.458078  5.754722       0.6928234 5.660841       0.9544987 5.859260       1.007227  23.58736 2.023326  23.98129 2.100027  -0.3939209     2.916155 
1 1 1 34 6  2  o 11.18474 2.560312  1.305492       0.6536631 1.415123       0.8580655 1.153898       1.009008  11.51378 3.453793  10.85569 3.780491  0.6580877      5.120625 
1 1 1 34 6  3  o 8.686462 2.632971  0.7315662E-01  0.8084428 0.1804538      1.045609  -0.8632579E-01 1.274769  8.538057 3.593975  8.834867 3.848830  -0.2968102     5.265942 
1 1 1 34 6  4  o 11.45762 2.826862  0.8714836      0.9533341 -0.7923083     1.372617  2.422017       1.325075  8.140984 3.724444  14.77427 4.253599  -6.633283      5.653723 
1 1 1 34 6  5  o 11.52391 2.889645  1.257952       0.8039523 1.081992       0.9913056 1.596083       1.374180  10.55366 3.740054  12.49416 4.405926  -1.940495      5.779289 
1 1 1 34 6  6  o 8.147446 2.539219  -0.9756584E-01 0.7569654 -0.7873241E-01 0.9170758 -0.1378278     1.340875  7.453156 3.255524  8.841736 3.897703  -1.388579      5.078437 
1 1 1 34 6  7  o 11.10769 3.570692  0.5107894      1.166266  -7.493411      5.335964  0.9123455      1.195163  11.89328 5.902317  10.32210 4.020201  1.571179       7.141383 
1 1 1 34 6  8  o 10.56677 3.630781  -0.5821310     1.156415  -0.2508252     4.421888  -0.6064535     1.198112  13.61329 6.385980  7.520241 3.456813  6.093051       7.261563 
1 1 1 34 6  9  o 11.93326 3.764580  0.3438945      1.339188  2.377962       3.405117  -0.2829186E-01 1.456564  14.77315 6.360772  9.093369 4.028504  5.679781       7.529160 
1 1 1 34 7  0  o 12.27417 4.096092  1.978232       0.8934259 1.978232       0.8934259 1.978232       0.8934259 12.27417 4.096092  12.27417 4.096092  0.000000       0.000000 
1 1 1 34 7  1  o 18.59567 1.956996  3.711169       0.6777689 4.974581       0.9629411 2.470747       0.9541394 22.08035 2.180539  15.11100 3.250320  6.969353       3.913992 
1 1 1 34 7  2  o 7.995922 2.455567  -0.1727459     0.7498260 -0.6655939     1.069221  0.3041920      1.051821  7.171688 3.283566  8.820156 3.652044  -1.648468      4.911134 
1 1 1 34 7  3  o 10.72347 2.908131  0.9160039      0.8739335 0.7902907      1.208119  1.053998       1.265752  10.34793 4.039536  11.09900 4.184620  -0.7510681     5.816262 
1 1 1 34 7  4  o 9.610065 2.648560  0.3260275      0.7264270 -0.2065265     0.8805566 1.460646       1.285288  7.120121 3.146098  12.10001 4.261636  -4.979888      5.297120 
1 1 1 34 7  5  o 8.551489 2.590943  0.1149616      0.7666962 0.1420434      0.9585576 0.6686845E-01  1.277383  8.084533 3.423902  9.018444 3.889581  -0.9339113     5.181886 
1 1 1 34 7  6  o 11.01543 3.144361  0.8644263      1.075637  0.3111526      1.734696  1.210039       1.371033  10.57932 4.547192  11.45154 4.344083  -0.8722191     6.288721 
1 1 1 34 7  7  o 9.976845 3.471325  -0.9390138     1.164246  -2.380659      4.341805  -0.8273237     1.208504  12.62901 6.049058  7.324675 3.407241  5.304340       6.942650 
1 1 1 34 7  8  o 11.22660 3.661290  0.5182427      1.259412  -2.905460      4.910135  0.7593439      1.303002  12.45584 6.072564  9.997358 4.091960  2.458479       7.322579 
1 1 1 34 7  9  o 12.66363 3.287199  1.839591       1.081956  1.980142       1.667322  1.737354       1.422021  13.00399 4.822674  12.32327 4.468166  0.6807232      6.574397 
1 1 1 34 8  0  o 3.651450 2.635745  -1.254276      0.8658280 -1.254276      0.8658280 -1.254276      0.8658280 3.651450 2.635745  3.651450 2.635745  0.000000       0.000000 
1 1 1 34 8  1  o 33.51258 1.158005  11.36167       0.7755904 11.28469       1.116157  11.43355       1.078512  33.39499 1.671145  33.63018 1.603489  -0.2351952     2.316010 
1 1 1 34 8  2  o 15.97371 3.268922  3.220977       1.022492  -0.1700004     3.104556  3.633560       1.082911  13.21412 5.864244  18.73330 2.890337  -5.519179      6.537844 
1 1 1 34 8  3  o 8.318489 2.524764  -0.4070175E-01 0.6967599 -0.2496105     0.8317128 0.4509785      1.275958  6.828480 3.032217  9.808499 4.037745  -2.980020      5.049527 
1 1 1 34 8  4  o 19.27550 2.307741  4.245591       0.7777933 4.716853       0.9458797 3.261573       1.366805  21.46877 2.202920  17.08224 4.055838  4.386532       4.615482 
1 1 1 34 8  5  o 22.26127 1.912022  5.151486       0.8028640 5.127031       0.9847070 5.199982       1.386657  22.33316 2.204586  22.18938 3.124597  0.1437778      3.824043 
1 1 1 34 8  6  o 9.574057 2.780446  -0.3999884     1.040952  -2.746234      1.534769  1.598812       1.416580  6.756342 3.317543  12.39177 4.462894  -5.635428      5.560892 
1 1 1 34 8  7  o 13.47508 4.158823  1.178066       1.190477  2.542168       4.802756  1.088768       1.228826  16.19917 7.235474  10.75099 4.102578  5.448178       8.317645 
1 1 1 34 8  8  o 13.06309 3.827032  1.796993       1.267768  0.9696248      4.075943  1.885609       1.333934  13.59715 6.298923  12.52903 4.348361  1.068127       7.654063 
1 1 1 34 8  9  o 10.13828 3.047838  0.4519164      1.128099  -0.5056473     1.677230  1.242963       1.524438  8.976556 4.111012  11.30000 4.500762  -2.323441      6.095676 
1 1 1 34 9  0  o 3.576362 2.589415  -1.407604      0.8813919 -1.407604      0.8813919 -1.407604      0.8813919 3.576362 2.589415  3.576362 2.589415  0.000000       0.000000 
1 1 1 34 9  1  o 13.53401 2.458212  2.074255       0.6699452 1.527855       1.098480  2.397861       0.8453662 12.08539 3.951282  14.98264 2.925507  -2.897249      4.916423 
1 1 1 34 9  2  o 8.951262 2.442668  0.4866255      0.6340491 0.9256034E-01  0.8432969 0.9990978      0.9616826 7.585822 3.212013  10.31670 3.680960  -2.730880      4.885335 
1 1 1 34 9  3  o 13.37603 2.780793  1.790680       0.7518257 1.449220       0.9054047 2.549010       1.349281  11.64054 3.559098  15.11152 4.273648  -3.470976      5.561587 
1 1 1 34 9  4  o 7.836314 2.399696  -0.4618611E-01 0.7015302 0.4008239      0.8396411 -1.079734      1.276734  8.277622 3.323728  7.395006 3.462223  0.8826165      4.799392 
1 1 1 34 9  5  o 8.273355 2.635066  -0.5247763     0.9445419 -1.503360      1.517322  0.9436329E-01  1.206905  7.743796 3.663542  8.802915 3.788502  -1.059118      5.270132 
1 1 1 34 9  6  o 9.604918 3.018884  -0.1215540     1.138684  -0.4663134     1.868297  0.8219716E-01  1.436276  9.811730 4.441727  9.398104 4.089707  0.4136267      6.037768 
1 1 1 34 9  7  o 10.63826 2.971984  0.7567098      0.9224896 1.687443       1.528355  0.2233060      1.157017  12.52163 4.622595  8.754883 3.736626  3.766746       5.943968 
1 1 1 34 9  8  o 10.91689 3.516913  0.4096218      1.343196  -3.995783      4.351996  0.8734560      1.412137  11.40150 5.594595  10.43228 4.263240  0.9692192      7.033826 
1 1 1 34 9  9  o 9.337931 2.945727  -0.8655443E-01 1.137416  -0.7119949     1.638364  0.4953424      1.580304  8.620862 3.993601  10.05500 4.331326  -1.434136      5.891454 
1 1 1 34 10 0  o 11.14604 4.897963  1.854715       1.133736  1.854715       1.133736  1.854715       1.133736  11.14604 4.897963  11.14604 4.897963  0.000000       0.000000 
1 1 1 34 10 1  o 23.47766 1.618078  5.377641       0.7179629 6.434796       1.282793  4.895437       0.8663686 25.01381 2.564169  21.94150 1.974269  3.072304       3.236155 
1 1 1 34 10 2  o 15.88792 2.133463  2.696316       0.6519334 2.816990       0.8548626 2.528582       1.007859  16.53863 2.584442  15.23721 3.395191  1.301417       4.266926 
1 1 1 34 10 3  o 8.418617 2.559957  -0.1389755E-03 0.6776655 -0.1597880     0.7808704 0.4869185      1.363910  6.759998 2.977945  10.07724 4.164777  -3.317239      5.119915 
1 1 1 34 10 4  o 8.351387 2.644075  -0.3699996     0.9117574 -0.8670927     1.435435  -0.3381043E-01 1.180474  8.184753 3.771084  8.518022 3.707216  -0.3332682     5.288149 
1 1 1 34 10 5  f 9.835356 2.923799  0.3837420      0.9835072 -0.1038169     1.521898  0.7333704      1.288770  9.420493 4.152704  10.25022 4.116971  -0.8297253     5.847598 
1 1 1 34 10 6  o 10.33553 3.037488  0.4325886      1.001618  1.389922       1.696797  -0.7940172E-01 1.240878  12.15538 4.777588  8.515673 3.752330  3.639710       6.074975 
1 1 1 34 10 7  o 14.55162 4.131147  2.257378       1.396904  1.818282       4.473248  2.304825       1.470440  15.21979 6.882314  13.88345 4.571570  1.336341       8.262294 
1 1 1 34 10 8  o 9.982679 4.751415  0.000000       0.000000  ?              ?         -1.762919      2.586851  ?        ?         9.982679 4.751415  ?              ?        
1 1 1 34 10 9  o 11.75449 3.301581  1.400340       1.167615  1.836551       1.690099  1.002047       1.614974  12.57156 4.807267  10.93743 4.526802  1.634128       6.603162 
1 1 1 34 11 0  o 5.117875 3.414787  -0.1803455     0.9144084 -0.1803455     0.9144084 -0.1803455     0.9144084 5.117875 3.414787  5.117875 3.414787  0.000000       0.000000 
1 1 1 34 11 1  o 9.542156 2.613437  0.6965510      0.6791145 0.7811235      0.8133169 0.5018086      1.234171  9.314840 3.378966  9.769473 3.987832  -0.4546328     5.226875 
1 1 1 34 11 2  o 16.30573 2.295485  2.904238       0.6767204 3.003371       0.8132693 2.681103       1.220136  17.09794 2.378267  15.51352 3.926938  1.584426       4.590969 
1 1 1 34 11 3  o 13.72963 3.347360  2.077837       1.091986  2.378321       1.276038  1.255726       2.110655  14.53325 4.170873  12.92600 5.236707  1.607245       6.694720 
1 1 1 34 11 4  o 9.149204 2.977785  -0.4875297     1.094057  0.3160019E-01  1.208521  -2.845135      2.575442  8.701571 3.768462  9.596838 4.611671  -0.8952665     5.955570 
1 1 1 34 11 5  o 12.50947 3.414054  1.489104       1.152896  1.601633       1.368022  1.213303       2.141698  12.32821 4.391114  12.69073 5.228878  -0.3625231     6.828107 
1 1 1 34 11 6  o 11.51529 3.409472  0.8884504      1.319374  1.039745       1.888228  0.7441134      1.844301  11.78592 4.887419  11.24465 4.755116  0.5412674      6.818944 
1 1 1 34 11 7  o 10.91254 3.767800  -2.156111      1.386221  3.069891       4.207975  -2.792287      1.468173  15.45951 6.848219  6.365575 3.144386  9.093931       7.535601 
1 1 1 34 11 8  o 12.41350 3.026675  1.593778       1.069618  -0.1932428     1.621764  2.969585       1.422989  9.276678 4.172096  15.55032 4.385961  -6.273638      6.053349 
1 1 1 34 12 0  o 7.275499 4.483309  0.5414990      1.242952  0.5414990      1.242952  0.5414990      1.242952  7.275499 4.483309  7.275499 4.483309  0.000000       0.000000 
1 1 1 34 12 1  o 11.08288 2.515275  1.296287       0.6302016 1.331849       0.8440923 1.251499       0.9472868 11.16190 3.441327  11.00385 3.669291  0.1580496      5.030550 
1 1 1 34 12 2  o 10.26159 2.646972  0.9678433      0.6735005 0.9674692      0.8133364 0.9686598      1.201343  9.867357 3.398221  10.65582 4.059302  -0.7884607     5.293943 
1 1 1 34 12 3  o 9.302226 2.796738  0.2353278      0.9035806 0.1561254      1.384294  0.2941245      1.192713  9.461112 4.064154  9.143340 3.843127  0.3177719      5.593476 
1 1 1 34 12 4  o 14.88543 3.106581  2.552477       0.9741694 2.507337       1.570133  2.580729       1.242158  14.73760 4.717898  15.03326 4.042872  -0.2956591     6.213162 
1 1 1 34 12 5  o 22.20218 2.369158  5.197961       1.010312  5.864676       1.719107  4.846190       1.248715  23.05740 3.727885  21.34696 2.924808  1.710436       4.738315 
1 1 1 34 12 6  o 16.45354 4.000889  3.225765       1.186185  2.477111       4.477603  3.282272       1.230136  15.99017 7.076180  16.91690 3.735789  -0.9267349     8.001778 
1 1 1 34 12 7  o 11.15597 3.727025  -0.2689825     1.222506  2.048372       4.013962  -0.5059152     1.283481  14.45165 6.528021  7.860294 3.598305  6.591358       7.454049 
1 1 1 34 12 8  o 10.85524 3.121109  0.8803886      1.158445  -0.8427263     1.970935  1.789858       1.431889  9.322544 4.342259  12.38794 4.484427  -3.065397      6.242219 
1 1 1 34 13 0  o 10.39651 4.197837  1.553796       0.8482177 1.553796       0.8482177 1.553796       0.8482177 10.39651 4.197837  10.39651 4.197837  0.000000       0.000000 
1 1 1 34 13 1  o 9.775925 2.467783  0.9165426      0.6071837 1.004279       0.7902017 0.7900657      0.9487529 9.938696 3.351281  9.613153 3.623358  0.3255434      4.935566 
1 1 1 34 13 2  o 10.98565 2.924230  1.044769       0.9177986 0.2008958      1.447732  1.611820       1.186754  9.713300 4.163803  12.25800 4.106973  -2.544699      5.848460 
1 1 1 34 13 3  o 11.83782 2.948367  1.394520       0.8911630 1.982129       1.273676  0.8309728      1.247326  13.30702 4.248148  10.36862 4.089586  2.938398       5.896734 
1 1 1 34 13 4  o 11.31834 3.111008  0.9519550      0.9965973 1.826122       1.636652  0.4368149      1.256382  13.10466 4.789381  9.532026 3.971816  3.572629       6.222017 
1 1 1 34 13 5  o 11.12307 3.723014  -0.9267612E-01 1.208688  -0.9287531     4.541078  -0.2892781E-01 1.253921  13.63468 6.413023  8.611458 3.783710  5.023222       7.446027 
1 1 1 34 13 6  o 10.42103 3.637683  -1.395486      1.166467  1.192909       4.259264  -1.605364      1.212837  14.39468 6.575168  6.447381 3.114179  7.947299       7.275365 
1 1 1 34 13 7  o 10.08768 3.319634  -0.1968759     1.160245  -0.6170417     3.164666  -0.1316299     1.247080  11.82869 5.506756  8.346663 3.708843  3.482030       6.639267 
1 1 1 34 13 8  o 8.206680 2.733401  -1.096267      1.119946  -0.6565130     1.795027  -1.376560      1.433087  9.067138 4.192615  7.346222 3.508261  1.720916       5.466802 
1 1 1 34 14 0  o 5.586482 3.528261  0.2103317      0.8199126 0.2103317      0.8199126 0.2103317      0.8199126 5.586482 3.528261  5.586482 3.528261  0.000000       0.000000 
1 1 1 34 14 1  o 10.87829 2.955185  0.9157369      0.9581620 0.1458106E-01  1.441515  1.629017       1.282477  9.382323 4.090017  12.37426 4.266641  -2.991939      5.910369 
1 1 1 34 14 2  f 19.15199 2.545786  4.013782       0.9489689 4.956309       1.383761  3.176925       1.303887  21.57904 3.206263  16.72494 3.955249  4.854101       5.091573 
1 1 1 34 14 3  o 12.78351 3.524257  1.561330       1.246447  1.797559       1.461049  0.9296737      2.389122  12.88914 4.543271  12.67788 5.388900  0.2112541      7.048514 
1 1 1 34 14 4  o 15.05431 3.295006  2.713858       1.089224  2.800120       1.618731  2.642484       1.472432  15.22481 4.780135  14.88381 4.536361  0.3409996      6.590012 
1 1 1 34 14 5  o 12.93807 3.906764  0.8180543      1.155263  3.299011       3.572874  0.5283836      1.220845  16.35297 6.748399  9.523164 3.938315  6.829804       7.813528 
1 1 1 34 14 6  o 11.66562 3.521072  1.200609       1.281059  -3.215357      4.154374  1.664640       1.346685  11.34088 5.539457  11.99035 4.348125  -0.6494675     7.042143 
1 1 1 34 14 7  o 17.52374 3.459164  4.133832       1.170130  2.958307       2.883253  4.365621       1.280306  15.13860 6.125714  19.90888 3.215415  -4.770276      6.918328 
1 1 1 34 15 0  o 7.796706 4.787477  0.6923056      1.407525  0.6923056      1.407525  0.6923056      1.407525  7.796706 4.787477  7.796706 4.787477  0.000000       0.000000 
1 1 1 34 15 1  o 7.662355 2.416441  -0.5533945E-01 0.6598642 -1.758980      1.634141  0.2765628      0.7212831 7.854397 3.749835  7.470313 3.048852  0.3840847      4.832883 
1 1 1 34 15 2  o 8.819450 2.737250  -0.1216478     0.9305199 0.3008159      1.373584  -0.4799689     1.265018  9.598978 4.083310  8.039923 3.646468  1.559055       5.474499 
1 1 1 34 15 3  o 9.860167 2.871690  0.5938047      0.9155721 0.1587905      1.467577  0.8710054      1.171511  9.548249 4.144197  10.17208 3.976435  -0.6238346     5.743380 
1 1 1 34 15 4  o 13.34201 4.154713  1.282398       1.462715  -0.8216529E-01 5.255416  1.396979       1.522889  14.80569 6.948308  11.87834 4.557146  2.927350       8.309426 
1 1 1 34 15 5  o 14.95375 3.944606  0.000000       0.000000  ?              ?         2.664124       1.196871  ?        ?         14.95375 3.944606  ?              ?        
1 1 1 34 15 6  o 14.55127 3.924119  2.473290       1.289768  2.056840       3.815797  2.527006       1.370427  14.70374 6.516361  14.39880 4.373999  0.3049326      7.848237 
1 1 1 34 15 7  o 10.85935 3.370584  0.6111706      1.243423  0.4442070      2.604563  0.6604566      1.415095  11.71786 5.277655  10.00084 4.194009  1.717015       6.741169 
1 1 1 34 16 0  o 7.372453 4.703762  0.3987677      1.490350  0.3987677      1.490350  0.3987677      1.490350  7.372453 4.703762  7.372453 4.703762  0.000000       0.000000 
1 1 1 34 16 1  o 24.27225 2.226645  6.326960       1.080003  6.605358       1.527207  6.048453       1.527504  24.84603 3.073342  23.69848 3.222789  1.147551       4.453290 
1 1 1 34 16 2  o 13.92837 2.720483  2.105403       0.9537295 0.1203803      1.375782  3.941876       1.323303  9.218099 4.006874  18.63863 3.680907  -9.420535      5.440966 
1 1 1 34 16 3  o 10.73142 3.445461  0.8145984E-01  1.135096  0.3932010      3.102536  0.3328342E-01  1.219655  12.85453 5.776474  8.608315 3.757279  4.246217       6.890922 
1 1 1 34 16 4  o 12.48232 4.239043  -1.410074      1.920378  2.904824       5.185057  -2.096056      2.067401  16.33090 7.395894  8.633732 4.144719  7.697172       8.478086 
1 1 1 34 16 5  f 14.46621 3.863480  2.486496       1.269081  2.986239       3.265501  2.397589       1.377351  15.03399 6.340935  13.89843 4.415707  1.135551       7.726961 
1 1 1 34 16 6  o 12.00214 3.584661  1.238314       1.255617  0.3172235E-01  3.267859  1.447302       1.360016  12.39412 5.702137  11.61016 4.345665  0.7839584      7.169322 
1 1 1 34 16 7  o 12.01118 3.355684  1.488876       1.325723  -2.128154      2.925463  2.423631       1.487194  10.15727 4.889283  13.86508 4.597538  -3.707813      6.711367 
1 1 1 34 17 0  o 27.64732 3.299973  8.288610       1.781183  8.288610       1.781183  8.288610       1.781183  27.64732 3.299973  27.64732 3.299973  0.000000       0.000000 
1 1 1 34 17 1  o 15.37469 3.283185  2.877022       1.101322  2.536996       1.622248  3.167709       1.499941  14.52881 4.801758  16.22056 4.478875  -1.691754      6.566369 
1 1 1 34 17 2  o 9.271978 3.057441  -1.050393      1.370115  -4.229616      2.766089  -0.1678639E-01 1.577187  9.001101 4.430695  9.542855 4.214346  -0.5417538     6.114881 
1 1 1 34 17 3  o 11.17798 3.623314  -0.2671210     1.173636  2.038597       3.388572  -0.5814156     1.251071  14.60540 6.317549  7.750561 3.549955  6.854835       7.246627 
1 1 1 34 17 4  o 12.70006 3.662467  1.803298       1.291011  -2.040213      4.376541  2.169620       1.351134  12.13199 5.869507  13.26813 4.382186  -1.136139      7.324935 
1 1 1 34 17 5  o 10.08447 3.417543  -0.5061491     1.210631  -1.644444      3.854367  -0.3815597     1.275165  12.09952 5.772341  8.069430 3.660394  4.030087       6.835086 
1 1 1 34 17 6  o 9.339657 3.051434  -0.3178784     1.194043  -1.612148      2.537916  0.5005489E-01  1.353161  9.834168 4.689785  8.845144 3.905242  0.9890242      6.102868 
1 1 1 34 18 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 34 18 1  o 26.42328 3.127934  0.000000       0.000000  ?              ?         7.573102       1.653005  ?        ?         26.42328 3.127934  ?              ?        
1 1 1 34 18 2  o 17.05487 4.627635  0.000000       0.000000  ?              ?         3.643497       1.618507  ?        ?         17.05487 4.627635  ?              ?        
1 1 1 34 18 3  f 12.92525 3.826757  1.711568       1.377975  1.106470       3.735732  1.806864       1.482517  13.45162 6.149982  12.39888 4.555655  1.052747       7.653514 
1 1 1 34 18 4  o 10.60347 3.467427  0.8484010E-01  1.188863  -0.7471519     3.581929  0.1878402      1.260307  12.30106 5.766300  8.905880 3.852531  3.395177       6.934855 
1 1 1 34 18 5  o 15.79371 4.314331  1.725118       1.302714  7.860826       4.000313  0.9972345      1.377820  20.98958 7.505601  10.59784 4.256731  10.39174       8.628661 
1 1 1 34 18 6  o 15.65367 4.226864  3.528919       1.838895  3.636293       2.446628  3.389509       2.787833  15.90970 5.851751  15.39763 6.101027  0.5120697      8.453728 
1 1 1 34 19 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 34 19 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 34 19 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 34 19 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 34 19 4  o 10.92947 5.282390  -2.562290      3.510629  -2.562290      3.510629  ?              ?         10.92947 5.282390  ?        ?         ?              ?        
1 1 1 34 19 5  o 11.79455 3.859218  -0.1669217     1.876590  1.702827       3.623995  -0.8519682     2.193592  13.84408 6.230887  9.745025 4.555249  4.099052       7.718436 
1 1 1 34 20 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 34 20 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 34 20 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 34 20 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 34 20 4  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 34 21 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 34 21 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 34 21 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 34 21 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 34 22 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 34 22 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 35 0  1  o 8.408107 3.423893  0.9582055      0.9081277 0.6912641      1.221598  1.287959       1.357736  7.589138 4.563443  9.227077 5.105601  0.000000       0.000000 
1 1 1 35 0  2  o 17.62679 4.351667  4.909137       1.346012  5.245097       1.440638  2.600844       3.776211  22.04225 3.471060  13.21132 7.981213  0.000000       0.000000 
1 1 1 35 0  3  o 6.342438 2.960634  -0.1514006     0.9593104 -1.036784      1.594586  0.3508081      1.200948  5.876046 4.083700  6.808829 4.287749  0.000000       0.000000 
1 1 1 35 0  4  o 17.86388 3.295403  4.273717       1.014315  2.818562       1.661416  5.138368       1.280690  13.49810 5.929234  22.22967 2.878003  0.000000       0.000000 
1 1 1 35 0  5  o 6.601083 3.318211  -0.9322796     1.224369  -3.194591      3.307079  -0.5729348     1.318026  7.549966 5.390617  5.652200 3.870831  0.000000       0.000000 
1 1 1 35 0  6  o 7.042176 3.403383  -0.5772547     1.138378  0.5850611      2.349124  -0.9339763     1.301393  8.901762 5.765612  5.182590 3.617982  0.000000       0.000000 
1 1 1 35 0  7  o 10.12234 3.974976  1.743470       1.209648  0.3663993      2.606391  2.121516       1.365633  8.865678 5.869021  11.37901 5.362493  0.000000       0.000000 
1 1 1 35 0  8  o 5.662126 3.937989  -0.9241497     1.507203  -0.9241497     1.507203  -0.9241497     1.507203  5.662126 3.937989  5.662126 3.937989  0.000000       0.000000 
1 1 1 35 0  9  o 10.27652 5.853439  1.863746       1.851851  1.863746       1.851851  1.863746       1.851851  10.27652 5.853439  10.27652 5.853439  0.000000       0.000000 
1 1 1 35 1  0  o 4.467878 3.105652  -0.6580625     0.9260957 -0.6580625     0.9260957 -0.6580625     0.9260957 4.467878 3.105652  4.467878 3.105652  0.000000       0.000000 
1 1 1 35 1  1  o 19.94622 1.955039  3.952060       0.7557322 4.771992       1.272820  3.505620       0.9392032 21.43126 2.969542  18.46119 2.543724  2.970066       3.910078 
1 1 1 35 1  2  o 8.634163 2.380451  0.3216140      0.6554750 -0.5140665     0.9581233 1.056837       0.8986917 6.919578 3.148328  10.34875 3.571304  -3.429170      4.760901 
1 1 1 35 1  3  o 8.732317 2.532918  0.1383628      0.8000709 0.9719211      0.9443133 -1.982232      1.506180  10.14922 3.644931  7.315410 3.518121  2.833815       5.065836 
1 1 1 35 1  4  o 16.72053 2.024312  2.899748       0.6556932 3.384805       1.035483  2.575063       0.8471839 17.96935 2.881247  15.47171 2.844254  2.497638       4.048625 
1 1 1 35 1  5  o 18.79603 2.329812  3.824900       0.8561448 3.798042       1.178289  3.854938       1.246098  18.90648 3.116098  18.68559 3.464393  0.2208862      4.659623 
1 1 1 35 1  6  o 10.88423 2.798447  1.137267       0.8126947 0.6088787      1.127126  1.709429       1.172887  9.454243 3.828196  12.31421 4.082907  -2.859967      5.596894 
1 1 1 35 1  7  o 8.594721 2.645511  0.8439586E-01  0.8583798 0.3514016      1.159033  -0.2399573     1.277453  8.917371 3.770202  8.272071 3.712208  0.6452999      5.291022 
1 1 1 35 1  8  f 13.24619 3.105095  1.807353       0.9263885 3.117668       1.637758  1.190866       1.123373  15.75214 4.780932  10.74023 3.963476  5.011912       6.210189 
1 1 1 35 1  9  o 11.93016 3.988174  -0.5121970     2.351139  -0.6443458     4.192581  -0.4515740     2.839673  12.66223 6.035901  11.19809 5.214405  1.464145       7.976347 
1 1 1 35 2  0  o 13.97524 5.070037  2.687551       1.297859  2.687551       1.297859  2.687551       1.297859  13.97524 5.070037  13.97524 5.070037  0.000000       0.000000 
1 1 1 35 2  1  o 12.98188 2.445960  1.834090       0.6457491 1.904097       0.9443423 1.772607       0.8849979 13.20316 3.513498  12.76059 3.403852  0.4425707      4.891919 
1 1 1 35 2  2  o 15.71889 2.203950  2.653520       0.6775993 2.127094       0.9626167 3.170544       0.9539819 13.93289 3.464750  17.50489 2.724901  -3.572000      4.407900 
1 1 1 35 2  3  o 25.05143 1.518408  6.423100       0.7593545 6.958919       1.087271  5.912872       1.060990  26.08803 2.083850  24.01482 2.209032  2.073210       3.036816 
1 1 1 35 2  4  o 12.48188 2.385507  1.587494       0.7019428 0.3587155      0.9720938 2.926263       1.014669  8.585871 3.527668  16.37788 3.212186  -7.792013      4.771015 
1 1 1 35 2  5  o 10.13070 2.601223  0.9310364      0.7320578 1.486814       0.9411429 0.7966167E-01  1.164837  11.64793 3.642422  8.613475 3.714594  3.034453       5.202446 
1 1 1 35 2  6  o 8.456500 2.781385  -0.5777731     0.9873949 -0.2472566     1.110702  -1.823326      2.156165  7.789158 3.479294  9.123842 4.340384  -1.334684      5.562771 
1 1 1 35 2  7  o 6.768823 2.274784  -1.175663      0.8388075 -0.8140184     1.118600  -1.640273      1.267880  6.940152 3.247536  6.597494 3.186234  0.3426580      4.549569 
1 1 1 35 2  8  o 13.60508 3.805237  1.977353       1.184460  1.343972       3.764653  2.046939       1.247831  14.07781 6.342569  13.13234 4.206082  0.9454632      7.610474 
1 1 1 35 2  9  o 13.34170 3.973921  1.978198       1.575213  -0.1626233     4.531503  2.272440       1.679981  13.21536 6.289399  13.46804 4.859181  -0.2526817     7.947841 
1 1 1 35 3  0  o 19.80747 2.479908  4.156325       0.9573072 4.156325       0.9573072 4.156325       0.9573072 19.80747 2.479908  19.80747 2.479908  0.000000       0.000000 
1 1 1 35 3  1  o 8.174353 2.435516  0.1406120      0.6845174 -0.7686451E-01 0.9816474 0.3464461      0.9550099 7.777864 3.382784  8.570841 3.504813  -0.7929764     4.871031 
1 1 1 35 3  2  o 20.84821 1.680004  4.475294       0.6981424 4.098119       0.9933682 4.843423       0.9813858 19.95110 2.489508  21.74531 2.256546  -1.794218      3.360007 
1 1 1 35 3  3  o 17.01179 2.180233  3.266381       0.6992512 4.789628       0.9806075 1.690559       0.9973872 21.59230 2.270734  12.43128 3.722557  9.161019       4.360466 
1 1 1 35 3  4  o 8.985471 2.677785  0.2568054      0.8252153 0.4587014      1.113292  0.1060629E-01  1.229387  9.234777 3.781522  8.736164 3.792391  0.4986134      5.355570 
1 1 1 35 3  5  o 14.17422 2.657844  2.351859       0.7531234 2.589410       0.9195661 1.867898       1.312530  15.37781 3.098660  12.97063 4.319126  2.407184       5.315689 
1 1 1 35 3  6  o 13.75230 2.643481  1.988265       0.8452473 0.6104156      1.136525  3.693595       1.264394  9.472329 3.840584  18.03226 3.633440  -8.559934      5.286963 
1 1 1 35 3  7  o 8.427036 2.621400  0.8266567E-02  0.8565283 0.1272252      1.235158  -0.1019300     1.188800  8.682991 3.785555  8.171082 3.627192  0.5119095      5.242800 
1 1 1 35 3  8  o 11.00202 3.395342  0.7855870      1.135656  -2.241742      3.580528  1.124202       1.197486  11.34049 5.446647  10.66355 4.055543  0.6769381      6.790685 
1 1 1 35 4  0  o 15.23940 3.542455  2.715750       0.9378911 2.715750       0.9378911 2.715750       0.9378911 15.23940 3.542455  15.23940 3.542455  0.000000       0.000000 
1 1 1 35 4  1  o 10.66217 2.698373  1.047153       0.7105257 0.9315196      0.8917671 1.248173       1.175795  9.948870 3.545140  11.37547 4.069012  -1.426599      5.396747 
1 1 1 35 4  2  f 14.16748 2.316179  2.162753       0.6513740 1.544814       0.8858113 2.890288       0.9611588 11.93620 3.491277  16.39877 3.044623  -4.462562      4.632359 
1 1 1 35 4  3  f 26.31511 1.641569  7.253574       0.8458225 5.765128       1.221401  8.625098       1.172447  23.58287 2.589594  29.04735 2.018166  -5.464476      3.283137 
1 1 1 35 4  4  o 10.00345 2.558536  0.8572414      0.7415994 1.552544       0.9215879 -0.4201586     1.249146  11.89345 3.581709  8.113447 3.654557  3.780000       5.117072 
1 1 1 35 4  5  o 9.549132 2.725708  0.4872852      0.7654606 0.2053426      0.9324269 1.070016       1.340506  8.064744 3.394275  11.03352 4.265774  -2.968777      5.451415 
1 1 1 35 4  6  o 21.95483 2.192785  5.228014       0.9538224 5.517759       1.291696  4.880572       1.414465  22.75723 2.837991  21.15244 3.343504  1.604792       4.385569 
1 1 1 35 4  7  o 12.24399 4.141713  -0.1056558     1.227142  4.408856       5.205820  -0.3712695     1.262726  16.51536 7.448641  7.972614 3.623934  8.542747       8.283426 
1 1 1 35 4  8  o 10.35520 3.382475  0.1710269      1.179225  -3.160934      3.956878  0.4958011      1.235360  11.34141 5.511068  9.368985 3.923350  1.972426       6.764950 
1 1 1 35 5  0  f 13.09048 4.184239  2.219702       0.9623744 2.219702       0.9623744 2.219702       0.9623744 13.09048 4.184239  13.09048 4.184239  0.000000       0.000000 
1 1 1 35 5  1  o 16.31393 2.122839  2.818126       0.6775968 2.611628       0.9490237 3.032870       0.9677849 15.53911 3.163479  17.08876 2.831641  -1.549659      4.245679 
1 1 1 35 5  2  o 25.28534 1.391506  6.552993       0.6999393 7.101736       0.9721460 5.962339       1.008587  26.42102 1.839721  24.14966 2.088201  2.271358       2.783012 
1 1 1 35 5  3  o 15.67250 2.211589  2.709446       0.6653799 3.020015       0.8689243 2.269168       1.034585  17.06862 2.545386  14.27638 3.617391  2.792234       4.423179 
1 1 1 35 5  4  o 15.01932 2.562653  2.320634       0.7396521 1.763090       0.9094386 3.410031       1.271239  12.60145 3.490863  17.43719 3.752685  -4.835734      5.125306 
1 1 1 35 5  5  o 19.51151 2.074011  3.932487       0.7848760 3.628582       0.9813489 4.471988       1.307526  18.59905 2.638169  20.42396 3.200960  -1.824905      4.148022 
1 1 1 35 5  6  o 13.43273 2.939853  2.077868       0.8556144 1.997109       1.097482  2.203023       1.366233  13.16210 3.897486  13.70335 4.402334  -0.5412540     5.879705 
1 1 1 35 5  7  o 12.32135 3.774763  1.381687       1.157194  -1.653018      5.216018  1.538785       1.186769  13.07007 6.343645  11.57264 4.093107  1.497426       7.549527 
1 1 1 35 5  8  o 11.54094 3.566501  0.9980248      1.152462  -1.488052      4.027647  1.219723       1.202751  12.22811 5.849597  10.85376 4.081904  1.374345       7.133002 
1 1 1 35 6  0  o 10.27026 4.450613  1.562554       0.9369042 1.562554       0.9369042 1.562554       0.9369042 10.27026 4.450613  10.27026 4.450613  0.000000       0.000000 
1 1 1 35 6  1  o 7.840569 2.340708  0.8371513E-01  0.6441935 0.4230940      0.8895071 -0.2906156     0.9341890 8.508910 3.419173  7.172228 3.197642  1.336682       4.681417 
1 1 1 35 6  2  o 11.00513 2.818365  1.140966       0.8222663 1.554677       1.095881  0.6079978      1.243842  12.06038 3.946604  9.949882 4.024555  2.110498       5.636730 
1 1 1 35 6  3  o 16.70483 2.077011  3.043965       0.6629120 3.537564       0.8991259 2.456085       0.9812457 18.49129 2.431215  14.91838 3.368247  3.572916       4.154021 
1 1 1 35 6  4  o 8.415583 2.507851  0.2520171      0.6957117 0.3776729      0.8489389 -0.4948349E-02 1.214011  8.195922 3.320843  8.635244 3.758892  -0.4393225     5.015702 
1 1 1 35 6  5  o 9.031296 2.625955  0.3916692      0.7357943 0.1626923      0.9171609 0.8051795      1.232517  7.885443 3.344850  10.17715 4.049017  -2.291706      5.251910 
1 1 1 35 6  6  o 9.561148 2.865882  0.2687679      0.9690272 0.8928349      1.407734  -0.2932406     1.335908  10.66479 4.294776  8.457507 3.795790  2.207280       5.731764 
1 1 1 35 6  7  o 11.47363 3.926822  -0.4614683     1.119710  3.381169       4.745718  -0.6879913     1.152241  15.75769 7.109125  7.189574 3.337674  8.568116       7.853644 
1 1 1 35 6  8  o 11.02808 3.656085  0.2786283      1.203515  -1.042309      4.555443  0.3777449      1.247851  12.92721 6.192899  9.128943 3.887908  3.798265       7.312170 
1 1 1 35 7  0  o 20.74105 2.316775  4.519078       0.9402851 4.519078       0.9402851 4.519078       0.9402851 20.74105 2.316775  20.74105 2.316775  0.000000       0.000000 
1 1 1 35 7  1  o 22.51014 1.685662  5.192715       0.7566501 5.754612       1.115404  4.713720       1.029840  23.63885 2.359261  21.38142 2.408259  2.257435       3.371324 
1 1 1 35 7  2  o 17.09045 2.122453  3.023587       0.7014359 2.537299       0.9080136 3.743217       1.104587  15.28507 3.078354  18.89582 2.922834  -3.610748      4.244905 
1 1 1 35 7  3  o 9.381789 2.517804  0.7364352      0.6467950 0.6941985      0.8581338 0.7919909      0.9841791 9.090651 3.440212  9.672928 3.677268  -0.5822773     5.035609 
1 1 1 35 7  4  o 10.76798 2.784655  1.046658       0.8355358 1.700567       1.112705  0.2012633      1.265177  12.39798 3.971919  9.137978 3.903982  3.260007       5.569310 
1 1 1 35 7  5  o 10.63965 2.920663  1.009049       0.8902059 0.8261953      1.349324  1.149979       1.184585  10.42986 4.202844  10.84944 4.056746  -0.4195719     5.841326 
1 1 1 35 7  6  o 8.860139 2.855858  -0.7460852     1.138184  0.2505687      1.659720  -1.630900      1.563827  10.08311 4.392155  7.637166 3.651394  2.445947       5.711717 
1 1 1 35 7  7  o 12.15859 4.446933  0.000000       0.000000  ?              ?         1.665399       1.411201  ?        ?         12.15859 4.446933  ?              ?        
1 1 1 35 7  8  o 11.19561 3.864734  -1.097637      1.316319  2.893189       4.590786  -1.455131      1.374012  15.29935 6.942340  7.091875 3.398321  8.207479       7.729467 
1 1 1 35 8  0  o 7.092387 4.277321  0.6015729      1.080402  0.6015729      1.080402  0.6015729      1.080402  7.092387 4.277321  7.092387 4.277321  0.000000       0.000000 
1 1 1 35 8  1  o 17.21107 1.954848  3.188970       0.6421698 3.582141       0.8657522 2.708059       0.9574922 18.64322 2.321896  15.77892 3.145556  2.864295       3.909696 
1 1 1 35 8  2  o 8.105143 2.338923  0.1423661      0.6279925 -0.4100065     0.8452125 0.8231010      0.9382937 6.549878 2.973941  9.660407 3.610807  -3.110529      4.677847 
1 1 1 35 8  3  o 10.87615 3.309509  0.5399995      1.124813  -0.5997050     2.621719  0.7971153      1.245244  11.46551 5.214330  10.28679 4.077030  1.178721       6.619019 
1 1 1 35 8  4  o 10.00352 2.830160  0.4777376      0.8896420 1.448116       1.366197  -0.2366765     1.172244  11.92838 4.374209  8.078668 3.592423  3.849711       5.660319 
1 1 1 35 8  5  o 10.61091 2.948839  0.8079162      0.9208842 1.627366       1.454483  0.2596566      1.189709  12.30740 4.513319  8.914416 3.796388  3.392987       5.897678 
1 1 1 35 8  6  o 7.690045 2.620822  -1.900615      1.184331  -2.043400      1.813499  -1.794433      1.563880  7.946538 3.831097  7.433553 3.577363  0.5129857      5.241644 
1 1 1 35 8  7  o 8.708909 3.803270  0.000000       0.000000  ?              ?         0.8390991E-01  1.251116  ?        ?         8.708909 3.803270  ?              ?        
1 1 1 35 8  8  o 12.86039 4.003852  1.354308       1.268963  1.694591       4.841761  1.329210       1.314928  14.54530 6.786874  11.17549 4.249903  3.369813       8.007705 
1 1 1 35 9  0  o 15.38957 3.513031  2.772195       0.9406255 2.772195       0.9406255 2.772195       0.9406255 15.38957 3.513031  15.38957 3.513031  0.000000       0.000000 
1 1 1 35 9  1  o 24.93046 1.685820  7.042368       0.7429017 8.162860       0.9145754 4.869066       1.273724  28.35118 1.612940  21.50974 2.960808  6.841446       3.371640 
1 1 1 35 9  2  o 11.55109 2.884547  1.426503       0.9236152 -2.899046      2.512033  2.102663       0.9931839 9.388879 4.522162  13.71330 3.582247  -4.324420      5.769094 
1 1 1 35 9  3  o 10.18758 2.525029  1.068078       0.6564683 1.406886       0.7743508 0.2024173      1.237755  11.31587 3.249625  9.059295 3.865620  2.256577       5.050058 
1 1 1 35 9  4  o 11.76073 2.900456  1.493486       0.8500386 1.121317       1.292173  1.777409       1.128628  10.98484 4.202575  12.53662 3.998616  -1.551780      5.800911 
1 1 1 35 9  5  o 10.75095 3.034301  0.9266690      0.9455584 1.136700       1.600751  0.8141103      1.171850  11.48804 4.599024  10.01386 3.959408  1.474175       6.068602 
1 1 1 35 9  6  o 7.975244 2.654937  -1.037302      1.062078  -0.8532757     1.696470  -1.155922      1.362021  8.611664 4.017890  7.338824 3.471502  1.272840       5.309875 
1 1 1 35 9  7  o 11.07900 3.750516  -0.2685490     1.179729  0.9047896      4.438077  -0.3577611     1.223757  14.23396 6.585828  7.924038 3.590593  6.309919       7.501033 
1 1 1 35 9  8  o 12.33098 3.856978  1.141391       1.751165  -2.147727      4.389286  1.764034       1.909737  12.07651 5.848802  12.58545 5.029575  -0.5089350     7.713955 
1 1 1 35 10 0  o 7.447424 4.112753  0.8348747      0.8786274 0.8348747      0.8786274 0.8348747      0.8786274 7.447424 4.112753  7.447424 4.112753  0.000000       0.000000 
1 1 1 35 10 1  o 8.471333 2.389102  0.4530243      0.6159616 0.6438676      0.8449072 0.2365328      0.8998930 8.899058 3.400117  8.043606 3.357146  0.8554525      4.778203 
1 1 1 35 10 2  o 8.986664 2.373873  0.6012556      0.6355593 1.196284       0.8157390 -0.3178958     1.013855  10.58372 3.401859  7.389602 3.311864  3.194123       4.747745 
1 1 1 35 10 3  o 11.96410 3.404448  1.131398       1.174890  0.9797334      1.414916  1.468184       2.108460  10.96037 4.345314  12.96782 5.242071  -2.007445      6.808896 
1 1 1 35 10 4  o 9.106632 2.793156  -0.2138181     1.050138  0.9411116      1.276308  -2.634411      1.847730  10.50588 4.139008  7.707390 3.751732  2.798486       5.586311 
1 1 1 35 10 5  o 11.12733 3.168597  0.9793521      1.136791  1.645673       1.358710  -0.5755059     2.075537  12.22162 4.373840  10.03304 4.585798  2.188583       6.337193 
1 1 1 35 10 6  o 12.46268 4.009255  0.6504969      1.682686  1.721023       4.224296  0.4486001      1.834511  14.39802 6.566902  10.52734 4.601336  3.870684       8.018510 
1 1 1 35 10 7  o 12.17486 3.871389  0.7185993      1.185746  2.385407       4.096746  0.5661982      1.238769  14.87312 6.661813  9.476589 3.945991  5.396533       7.742777 
1 1 1 35 11 0  o 4.915139 3.282975  -0.1647665     0.8505177 -0.1647665     0.8505177 -0.1647665     0.8505177 4.915139 3.282975  4.915139 3.282975  0.000000       0.000000 
1 1 1 35 11 1  o 15.48158 2.472713  2.743936       0.7418982 2.202732       1.228677  3.054481       0.9307213 13.89880 4.125556  17.06436 2.727091  -3.165562      4.945426 
1 1 1 35 11 2  o 15.12866 2.756852  2.391851       0.7802773 3.303778       1.461450  2.028256       0.9228113 16.80520 4.324002  13.45212 3.421102  3.353083       5.513704 
1 1 1 35 11 3  o 14.33797 2.900350  2.329264       0.8808679 3.074903       1.341304  1.763803       1.168058  16.19009 4.128751  12.48586 4.074497  3.704230       5.800699 
1 1 1 35 11 4  o 14.25877 4.123416  0.000000       0.000000  ?              ?         2.385431       1.242504  ?        ?         14.25877 4.123416  ?              ?        
1 1 1 35 11 5  o 11.66892 3.892023  0.4235895      1.177917  0.3857894E-02  5.301154  0.4453891      1.208119  14.15608 6.757299  9.181757 3.863974  4.974322       7.784047 
1 1 1 35 11 6  o 12.68591 3.688096  1.539612       1.132741  0.4199696      3.749094  1.652088       1.188275  13.34187 6.125302  12.02994 4.109608  1.311934       7.376192 
1 1 1 35 11 7  o 12.25286 3.791715  1.110948       1.216403  1.620629       3.858201  1.054694       1.281774  13.97795 6.348564  10.52777 4.147789  3.450185       7.583430 
1 1 1 35 12 0  o 9.990040 4.744297  1.571209       1.070974  1.571209       1.070974  1.571209       1.070974  9.990040 4.744297  9.990040 4.744297  0.000000       0.000000 
1 1 1 35 12 1  o 14.04550 2.715009  1.737672       0.7792922 3.914232       1.461615  0.8731881      0.9211417 18.41028 4.077708  9.680717 3.585721  8.729568       5.430018 
1 1 1 35 12 2  o 13.50451 2.899126  1.772735       0.7858193 3.124464       1.524665  1.283770       0.9169987 16.12615 4.537236  10.88287 3.610154  5.243272       5.798252 
1 1 1 35 12 3  o 11.78263 2.818731  1.183040       0.9753642 2.788889       1.317668  -0.7632865     1.450647  15.36153 4.178727  8.203719 3.784075  7.157814       5.637463 
1 1 1 35 12 4  o 12.84045 3.074454  1.942003       1.004529  0.7453190      1.717978  2.563689       1.238265  10.95317 4.608511  14.72773 4.070711  -3.774558      6.148908 
1 1 1 35 12 5  o 12.04532 4.016168  -0.3042439E-01 1.111817  4.298643       4.653733  -0.2924732     1.144973  16.38857 7.238166  7.702075 3.482436  8.686490       8.032335 
1 1 1 35 12 6  o 13.20950 3.972741  1.196041       1.165025  3.575779       3.823821  0.9525319      1.223180  16.12227 6.833772  10.29672 4.053422  5.825552       7.945481 
1 1 1 35 12 7  o 10.98148 3.336329  0.8774078      1.243640  -5.077189      3.963144  1.527811       1.309800  10.33028 5.118093  11.63269 4.281296  -1.302411      6.672658 
1 1 1 35 13 0  o 6.346767 4.242398  -0.1856269     1.426650  -0.1856269     1.426650  -0.1856269     1.426650  6.346767 4.242398  6.346767 4.242398  0.000000       0.000000 
1 1 1 35 13 1  o 9.596956 2.822115  0.4631025      0.8797598 0.8223437      1.400609  0.2290046      1.130635  10.50879 4.262400  8.685122 3.699904  1.823668       5.644231 
1 1 1 35 13 2  o 8.809336 2.701990  0.2142865      0.8029065 -0.4017850     1.645532  0.4067893      0.9198339 9.204878 4.167686  8.413794 3.439972  0.7910843      5.403981 
1 1 1 35 13 3  o 17.03268 3.005763  3.441870       1.020164  3.523557       1.491742  3.370102       1.398251  17.17458 4.338877  16.89078 4.160840  0.2837982      6.011525 
1 1 1 35 13 4  o 13.57598 3.867761  1.702392       1.166402  3.553873       3.339434  1.445130       1.244803  15.73765 6.511245  11.41432 4.176361  4.323333       7.735522 
1 1 1 35 13 5  o 11.59108 3.621469  0.6514558      1.153652  1.326361       3.343884  0.5602698      1.229118  13.67767 6.075994  9.504492 3.942390  4.173181       7.242938 
1 1 1 35 13 6  o 16.15844 3.871082  3.421925       1.232032  2.996940       3.909167  3.468794       1.298192  15.26263 6.693577  17.05424 3.890647  -1.791615      7.742165 
1 1 1 35 14 0  f 7.374600 4.726814  0.3931625      1.520141  0.3931625      1.520141  0.3931625      1.520141  7.374600 4.726814  7.374600 4.726814  0.000000       0.000000 
1 1 1 35 14 1  f 10.07225 2.930547  0.5323455E-01  1.024890  1.763628       1.592900  -1.155024      1.338815  12.74992 4.716731  7.394577 3.479207  5.355341       5.861094 
1 1 1 35 14 2  o 9.025497 2.571320  0.3513200      0.8108944 -1.298922      1.403983  1.177372       0.9933256 7.449756 3.524257  10.60124 3.745179  -3.151483      5.142641 
1 1 1 35 14 3  o 13.54096 3.692899  0.5554329      1.091358  5.610653       2.950276  -0.2459815     1.174684  19.18113 6.475501  7.900784 3.552170  11.28035       7.385798 
1 1 1 35 14 4  o 20.59400 3.190954  7.548641       1.283513  -0.7454385E-01 3.670927  8.610373       1.369982  12.67523 5.912464  28.51277 2.402400  -15.83754      6.381909 
1 1 1 35 14 5  o 11.59081 3.722605  0.1569383      1.712598  0.4793547      3.229613  0.3080872E-01  2.019995  12.74239 5.792986  10.43924 4.676801  2.303149       7.445210 
1 1 1 35 14 6  o 11.02661 3.485182  0.6841221      1.190577  -0.8766072     3.631862  0.8720354      1.260214  11.96187 5.663275  10.09135 4.063655  1.870524       6.970364 
1 1 1 35 15 0  o 12.64630 5.766230  2.607662       1.572620  2.607662       1.572620  2.607662       1.572620  12.64630 5.766230  12.64630 5.766230  0.000000       0.000000 
1 1 1 35 15 1  o 14.08257 3.360311  2.355672       1.119651  3.020281       1.722960  1.869853       1.473090  15.43768 4.942189  12.72745 4.554286  2.710236       6.720621 
1 1 1 35 15 2  f 19.00211 4.305350  0.000000       0.000000  ?              ?         4.430272       1.598606  ?        ?         19.00211 4.305350  ?              ?        
1 1 1 35 15 3  o 15.50429 3.697210  3.050699       1.199736  3.207782       2.829150  3.016257       1.324748  15.29776 6.118288  15.71082 4.152591  -0.4130602     7.394421 
1 1 1 35 15 4  o 9.987396 3.347403  -1.004995      1.152785  0.9935361      3.105044  -1.324503      1.241518  13.14732 5.846525  6.827477 3.261683  6.319839       6.694806 
1 1 1 35 15 5  o 13.60564 3.725079  2.211808       1.262197  1.393447       3.337917  2.348349       1.363433  13.43548 6.015691  13.77580 4.395031  -0.3403120     7.450157 
1 1 1 35 16 0  o 9.879814 5.503300  1.691236       1.591968  1.691236       1.591968  1.691236       1.591968  9.879814 5.503300  9.879814 5.503300  0.000000       0.000000 
1 1 1 35 16 1  o 12.96751 4.518746  0.000000       0.000000  ?              ?         2.049919       1.441755  ?        ?         12.96751 4.518746  ?              ?        
1 1 1 35 16 2  f 9.496721 4.095817  0.000000       0.000000  ?              ?         0.3302644      1.416408  ?        ?         9.496721 4.095817  ?              ?        
1 1 1 35 16 3  o 12.50288 3.683866  0.4468985      1.349340  3.673542       2.812482  -0.5178717     1.537893  16.32848 6.213722  8.677287 3.958929  7.651195       7.367731 
1 1 1 35 16 4  o 13.74049 3.106036  2.500746       1.208879  -1.362697      2.513651  3.663177       1.378800  10.01927 4.729657  17.46171 4.027428  -7.442443      6.212071 
1 1 1 35 16 5  o 14.81864 3.488392  3.144764       1.290102  -0.2230240E-01 3.325407  3.705885       1.399730  12.17998 5.660468  17.45730 4.078557  -5.277324      6.976784 
1 1 1 35 17 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 35 17 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 35 17 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 35 17 3  o 9.921220 4.458485  -0.4318389E-01 1.848439  -0.4318389E-01 1.848439  ?              ?         9.921220 4.458485  ?        ?         ?              ?        
1 1 1 35 17 4  o 12.65915 5.617933  1.111247       2.849195  1.111247       2.849195  ?              ?         12.65915 5.617933  ?        ?         ?              ?        
1 1 1 35 18 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 35 18 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 35 18 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 35 18 3  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 35 19 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 35 19 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 35 19 2  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 36 0  0  o 13.77417 4.989046  2.581872       1.257952  2.581872       1.257952  2.581872       1.257952  13.77417 4.989046  13.77417 4.989046  0.000000       0.000000 
1 1 1 36 0  1  o 7.600714 3.156840  0.6516520      0.8582619 -0.9502350E-01 1.258758  1.300359       1.173277  6.137060 4.068724  9.064368 4.827840  0.000000       0.000000 
1 1 1 36 0  2  o 6.951022 3.116322  0.3600816      0.9123940 0.3505102      1.297523  0.3694434      1.283236  6.947648 4.411805  6.954395 4.402479  0.000000       0.000000 
1 1 1 36 0  3  o 5.955711 2.847744  -0.3625352     0.8692150 0.1654928      1.513269  -0.6225267     1.061860  7.038739 4.585234  4.872684 3.378490  0.000000       0.000000 
1 1 1 36 0  4  o 8.777758 3.990256  0.7561104      1.151629  0.7700315      1.236775  0.6653228      3.158412  7.632353 4.590494  9.923162 6.528089  0.000000       0.000000 
1 1 1 36 0  5  o 5.900971 2.779459  -0.3247348     0.8853459 -1.123845      1.262348  0.4488645      1.242035  4.875139 3.446671  6.926804 4.361424  0.000000       0.000000 
1 1 1 36 0  6  o 7.532119 3.529310  0.2046315      1.110318  0.4870867      2.388803  0.1267938      1.254009  8.694486 5.702982  6.369751 4.159341  0.000000       0.000000 
1 1 1 36 0  7  o 8.358398 3.824765  0.3800211E-01  1.112381  2.330811       2.550089  -0.5008017     1.236194  11.28704 6.680371  5.429760 3.726653  0.000000       0.000000 
1 1 1 36 1  0  o 12.05665 4.032503  1.928678       0.8646349 1.928678       0.8646349 1.928678       0.8646349 12.05665 4.032503  12.05665 4.032503  0.000000       0.000000 
1 1 1 36 1  1  o 7.399494 2.254040  -0.9084181E-01 0.6288891 -0.5855401     0.8992317 0.3827634      0.8798519 6.492238 2.988681  8.306749 3.374994  -1.814511      4.508081 
1 1 1 36 1  2  o 9.254492 2.646558  0.4288220      0.7286673 0.9991043      1.259354  0.1418171      0.8934032 10.72221 4.136868  7.786776 3.302031  2.935431       5.293116 
1 1 1 36 1  3  f 5.817723 1.967073  -1.166270      0.6477051 -1.388830      0.8771157 -0.8993567     0.9605456 5.353644 2.599342  6.281803 2.953123  -0.9281583     3.934147 
1 1 1 36 1  4  o 10.80864 2.650622  1.133395       0.7107966 1.805214       1.101905  0.6546337      0.9302029 12.56279 3.943802  9.054494 3.542543  3.508294       5.301244 
1 1 1 36 1  5  o 6.690055 2.206985  -0.7711006     0.7306665 -0.4130242     0.9526994 -1.282569      1.138616  6.885192 3.134477  6.494918 3.107762  0.3902745      4.413970 
1 1 1 36 1  6  o 7.669865 2.439161  -0.3386702     0.7907537 -0.7364207     1.096190  0.9286273E-01  1.141793  6.961445 3.240893  8.378285 3.646180  -1.416841      4.878321 
1 1 1 36 1  7  o 7.031185 2.327097  -1.317875      0.8630121 0.1395183E-01  1.224487  -2.632424      1.216519  8.438111 3.721598  5.624259 2.794857  2.813853       4.654193 
1 1 1 36 2  0  o 4.629970 3.162540  -0.3789918     0.8674630 -0.3789918     0.8674630 -0.3789918     0.8674630 4.629970 3.162540  4.629970 3.162540  0.000000       0.000000 
1 1 1 36 2  1  o 9.890076 2.523509  0.8087080      0.7305722 -0.4335435     1.182109  1.576424       0.9292934 7.835341 3.540799  11.94481 3.596545  -4.109470      5.047019 
1 1 1 36 2  2  o 6.310820 2.060559  -0.5930212     0.6105068 -0.4572195     0.8336518 -0.7500878     0.8965493 6.395676 2.917108  6.225964 2.911030  0.1697121      4.121119 
1 1 1 36 2  3  o 18.59229 1.804603  3.618717       0.6697543 3.471753       0.9135010 3.789543       0.9848718 18.19978 2.509649  18.98479 2.593844  -0.7850132     3.609205 
1 1 1 36 2  4  o 12.06946 2.572057  1.649193       0.6722111 1.582209       0.9576398 1.714257       0.9438110 11.84807 3.668048  12.29085 3.606569  -0.4427843     5.144115 
1 1 1 36 2  5  o 10.94457 2.731766  1.309246       0.7574609 1.587460       0.9971941 0.9297729      1.164608  11.75233 3.759607  10.13681 3.964282  1.615521       5.463531 
1 1 1 36 2  6  o 8.125631 2.543705  -0.1163440     0.8068296 -0.3268435     1.056702  0.1779355      1.249416  7.403833 3.346657  8.847430 3.831662  -1.443597      5.087411 
1 1 1 36 2  7  o 10.63281 3.348265  0.5693207      1.081207  -0.2655245     3.105604  0.6844656      1.153362  11.77318 5.470945  9.492437 3.861642  2.280747       6.696530 
1 1 1 36 3  0  o 4.722744 3.185735  -0.2620352     0.8408805 -0.2620352     0.8408805 -0.2620352     0.8408805 4.722744 3.185735  4.722744 3.185735  0.000000       0.000000 
1 1 1 36 3  1  o 7.217069 2.231274  -0.1919604     0.6312519 0.2818621      0.8861464 -0.6801192     0.8994523 8.085349 3.350213  6.348788 2.947949  1.736561       4.462547 
1 1 1 36 3  2  o 7.643335 2.284982  0.1094169      0.6099756 -0.1630741     0.8530030 0.3945737      0.8726023 6.999807 3.094253  8.286863 3.363060  -1.287056      4.569964 
1 1 1 36 3  3  o 10.41578 2.680600  1.087913       0.7183806 0.8826156      1.170744  1.211891       0.9097928 10.18440 3.976384  10.64716 3.595947  -0.4627676     5.361200 
1 1 1 36 3  4  o 15.57357 2.400950  2.715060       0.7192168 2.611547       0.9425240 2.859354       1.112805  15.30854 3.183983  15.83860 3.594509  -0.5300598     4.801899 
1 1 1 36 3  5  o 6.681939 2.197993  -0.8337181     0.6828724 -1.254761      0.8548122 -0.9110638E-01 1.135242  5.340718 2.585620  8.023160 3.555174  -2.682442      4.395987 
1 1 1 36 3  6  o 13.38501 3.038130  2.158492       0.9571704 1.451379       1.450383  2.704072       1.273993  11.75915 4.465901  15.01086 4.120275  -3.251707      6.076261 
1 1 1 36 3  7  o 11.39103 3.480856  0.8687595      1.117119  1.311096       2.899689  0.7916649      1.210561  12.94627 5.716238  9.835800 3.973670  3.110465       6.961711 
1 1 1 36 4  0  o 9.187937 4.108179  1.273994       0.7975906 1.273994       0.7975906 1.273994       0.7975906 9.187937 4.108179  9.187937 4.108179  0.000000       0.000000 
1 1 1 36 4  1  f 8.513996 2.404398  0.4712602      0.6200455 0.3526712      0.8743109 0.5912516      0.8794655 8.203279 3.353813  8.824713 3.446225  -0.6214333     4.808797 
1 1 1 36 4  2  o 8.420053 2.403126  0.3390596      0.6548160 -0.2055230     0.9484659 0.8350374      0.9051510 7.296903 3.239412  9.543201 3.550532  -2.246298      4.806253 
1 1 1 36 4  3  o 12.09970 2.301368  1.628250       0.6368366 2.592542       0.8832642 0.5842432      0.9190472 15.34748 2.984037  8.851914 3.504382  6.495564       4.602735 
1 1 1 36 4  4  o 9.451355 2.325992  0.6567971      0.6402797 1.659618       0.8871371 -0.4335358     0.9250360 12.11556 3.477904  6.787149 3.089520  5.328412       4.651984 
1 1 1 36 4  5  o 8.879565 2.498443  0.5697750      0.7035598 1.030162       0.8936548 -0.1807948     1.141047  9.891271 3.546458  7.867860 3.520155  2.023410       4.996885 
1 1 1 36 4  6  f 9.203021 2.803508  0.1059826E-01  1.016454  -1.613996      1.658613  0.9877056      1.286304  7.887884 3.768675  10.51816 4.151593  -2.630275      5.607017 
1 1 1 36 4  7  o 10.50477 3.269474  0.6670904      1.075113  -1.540859      3.177629  0.9525133      1.142492  10.94880 5.227600  10.06074 3.928111  0.8880615      6.538949 
1 1 1 36 5  0  o 12.65428 3.979442  2.077623       0.8818287 2.077623       0.8818287 2.077623       0.8818287 12.65428 3.979442  12.65428 3.979442  0.000000       0.000000 
1 1 1 36 5  1  o 9.065317 2.580405  0.5323779      0.6836849 0.4857441      0.8344676 0.6276020      1.192427  8.400072 3.334898  9.730561 3.938581  -1.330489      5.160810 
1 1 1 36 5  2  f 8.986136 2.426723  0.6847476      0.6074668 0.7359596      0.8397291 0.6285250      0.8798502 9.088820 3.412177  8.883453 3.451520  0.2053661      4.853446 
1 1 1 36 5  3  o 9.824342 2.496271  0.8590946      0.6376579 0.4281471      0.8381125 1.451427       0.9825908 8.209406 3.310585  11.43928 3.737044  -3.229872      4.992541 
1 1 1 36 5  4  o 11.20800 2.672802  1.387696       0.7033389 1.533584       0.8676994 1.108209       1.200997  11.67344 3.467355  10.74257 4.068530  0.9308701      5.345604 
1 1 1 36 5  5  o 7.909252 2.521652  -0.3985238     0.8752418 -1.257018      1.312076  0.2897553      1.174823  7.069770 3.371616  8.748734 3.750616  -1.678965      5.043304 
1 1 1 36 5  6  o 10.41952 3.008355  0.8123122      0.9631731 1.049904       1.594964  0.6759346      1.208389  11.15124 4.539571  9.687798 3.948809  1.463446       6.016709 
1 1 1 36 5  7  o 13.67736 3.630342  2.243692       1.139722  1.810306       3.118135  2.310521       1.224446  13.61300 5.974058  13.74172 4.126519  -0.1287203     7.260684 
1 1 1 36 6  0  o 4.270290 3.003930  -0.8123234     0.9318184 -0.8123234     0.9318184 -0.8123234     0.9318184 4.270290 3.003930  4.270290 3.003930  0.000000       0.000000 
1 1 1 36 6  1  o 8.024557 2.398666  0.1667816      0.6739585 -0.2139760     1.031540  0.4503706      0.8902383 7.588461 3.372387  8.460652 3.411950  -0.8721914     4.797332 
1 1 1 36 6  2  o 8.052073 2.333140  0.2434066      0.6349322 0.7520154      0.8482140 -0.4047812     0.9575555 9.135832 3.429462  6.968314 3.164326  2.167518       4.666280 
1 1 1 36 6  3  o 5.559546 1.900865  -1.274006      0.6271768 -1.356074      0.8237577 -1.160826      0.9673750 5.134459 2.500332  5.984632 2.863823  -0.8501720     3.801729 
1 1 1 36 6  4  f 9.053106 2.651357  0.4744967      0.7811588 0.7082607      0.9821393 0.7198680E-01  1.288762  9.276367 3.637898  8.829845 3.858041  0.4465218      5.302715 
1 1 1 36 6  5  o 11.71017 2.952893  1.401319       0.9416765 0.4128416      1.309587  2.459602       1.355039  9.334679 3.979450  14.08565 4.363745  -4.750975      5.905785 
1 1 1 36 6  6  o 11.66765 4.299585  0.000000       0.000000  ?              ?         1.489706       1.321374  ?        ?         11.66765 4.299585  ?              ?        
1 1 1 36 6  7  o 13.32706 3.763741  2.077480       1.303300  0.7537075      3.741426  2.260294       1.390383  13.16636 6.074665  13.48777 4.445381  -0.3214073     7.527481 
1 1 1 36 7  0  o 5.149015 3.529383  -0.4905022     1.101062  -0.4905022     1.101062  -0.4905022     1.101062  5.149015 3.529383  5.149015 3.529383  0.000000       0.000000 
1 1 1 36 7  1  o 6.271535 2.018567  -0.4834108     0.5710067 -0.9678015     0.8252121 -0.3843111E-01 0.7909295 5.587273 2.666810  6.955797 3.030935  -1.368525      4.037133 
1 1 1 36 7  2  o 14.51213 2.101672  2.326174       0.5897192 2.242119       0.8354469 2.409646       0.8325384 14.21734 3.028198  14.80692 2.915153  -0.5895824     4.203343 
1 1 1 36 7  3  o 14.69096 2.213719  2.369478       0.6227955 2.202286       0.8082137 2.613884       0.9771795 14.12092 2.956997  15.26101 3.295206  -1.140091      4.427438 
1 1 1 36 7  4  o 9.565658 2.793634  0.5733523      0.8722959 0.9235948      1.270983  0.2614733      1.199356  10.30242 4.107668  8.828892 3.787430  1.473532       5.587268 
1 1 1 36 7  5  o 8.158640 2.644884  -0.5118091     0.9649005 -1.161967      1.645961  -0.1713893     1.191015  8.233080 3.869070  8.084199 3.607207  0.1488810      5.289768 
1 1 1 36 7  6  o 8.656229 2.767715  -0.2995104     0.9577174 0.1656907      1.684973  -0.5215250     1.164028  9.847895 4.351623  7.464563 3.421165  2.383331       5.535430 
1 1 1 36 8  0  o 5.110188 3.385262  -0.7094244E-01 0.8691312 -0.7094244E-01 0.8691312 -0.7094244E-01 0.8691312 5.110188 3.385262  5.110188 3.385262  0.000000       0.000000 
1 1 1 36 8  1  o 21.75791 1.588952  4.893434       0.6812131 4.729825       0.8844154 5.132080       1.068146  21.37950 2.068372  22.13631 2.412656  -0.7568111     3.177904 
1 1 1 36 8  2  o 10.43275 2.840698  1.045503       0.7291876 1.252778       0.7826492 -0.3180692     2.007395  10.66646 3.318808  10.19904 4.611265  0.4674225      5.681395 
1 1 1 36 8  3  o 7.938670 2.361238  0.6943104E-01  0.7020521 -1.576943      1.299957  0.7473366      0.8341598 6.818676 3.276590  9.058664 3.400845  -2.239988      4.722477 
1 1 1 36 8  4  o 7.993861 2.575839  -1.214207      0.9406443 0.7655129      1.491416  -2.521909      1.212136  10.31478 4.314557  5.672941 2.815029  4.641839       5.151678 
1 1 1 36 8  5  o 7.477733 2.502688  -1.446825      0.9468017 -0.2581960     1.549033  -2.155725      1.196273  9.030401 4.068509  5.925064 2.915651  3.105337       5.005376 
1 1 1 36 8  6  o 8.260688 2.766159  -0.9225699     1.104594  -4.700597      2.700213  -0.1632791     1.210513  8.409911 4.177035  8.111465 3.627523  0.2984467      5.532319 
1 1 1 36 9  0  o 8.267648 4.108955  1.077642       0.8147701 1.077642       0.8147701 1.077642       0.8147701 8.267648 4.108955  8.267648 4.108955  0.000000       0.000000 
1 1 1 36 9  1  o 6.688784 2.103171  -0.2824200     0.5886287 0.1467272      0.7816651 -0.8445492     0.8946140 7.323451 3.096239  6.054116 2.847213  1.269334       4.206342 
1 1 1 36 9  2  o 11.31235 2.907473  1.261236       0.8236120 1.702647       1.383455  1.018906       1.025054  12.40585 4.416111  10.21885 3.783062  2.187003       5.814946 
1 1 1 36 9  3  o 8.667247 2.534999  0.3066435      0.7801224 -1.074846      1.376013  0.9610237      0.9470304 7.514778 3.533274  9.819715 3.636049  -2.304937      5.069998 
1 1 1 36 9  4  f 8.549668 2.684474  -0.1524442     0.9504722 -1.085153      1.517853  0.4492118      1.219076  7.906070 3.715412  9.193266 3.875736  -1.287196      5.368949 
1 1 1 36 9  5  o 10.41987 2.953386  0.6364316      0.9265937 1.789472       1.555578  0.2340097E-02  1.153574  12.57310 4.659182  8.266641 3.630698  4.306456       5.906772 
1 1 1 36 9  6  o 10.72259 3.469584  0.7527294E-01  1.107534  1.523226       3.176524  -0.1251072     1.181686  13.37323 5.933722  8.071957 3.597636  5.301274       6.939167 
1 1 1 36 10 0  o 7.204074 4.040201  0.7845732      0.8659578 0.7845732      0.8659578 0.7845732      0.8659578 7.204074 4.040201  7.204074 4.040201  0.000000       0.000000 
1 1 1 36 10 1  o 22.87953 1.914212  5.062444       0.8242263 7.148577       1.512699  4.181591       0.9829540 25.81600 2.929771  19.94307 2.464400  5.872929       3.828424 
1 1 1 36 10 2  o 8.300248 2.582352  0.2298899E-01  0.7724842 0.9181558E-01  1.392000  -0.7639714E-02 0.9285932 9.103604 3.993354  7.496892 3.275254  1.606712       5.164703 
1 1 1 36 10 3  f 7.263570 3.319928  0.000000       0.000000  ?              ?         -0.4569485     1.087795  ?        ?         7.263570 3.319928  ?              ?        
1 1 1 36 10 4  o 10.08130 2.917866  0.6702009      0.8978577 1.176612       1.521560  0.3996620      1.112122  11.27939 4.495267  8.883200 3.721335  2.396194       5.835732 
1 1 1 36 10 5  o 9.167355 2.904947  0.6477313E-01  1.011865  -2.922623      2.564285  0.6157240      1.101226  9.081603 4.420366  9.253107 3.770311  -0.1715040     5.809895 
1 1 1 36 10 6  o 9.138541 3.025106  -0.5463753     1.224619  -3.342548      2.930918  0.4502791E-01  1.347918  9.472856 4.632999  8.804227 3.891067  0.6686287      6.050213 
1 1 1 36 11 0  o 5.918797 4.020697  -0.3923919     1.374776  -0.3923919     1.374776  -0.3923919     1.374776  5.918797 4.020697  5.918797 4.020697  0.000000       0.000000 
1 1 1 36 11 1  o 11.03434 2.829182  1.186919       0.7438226 1.785745       1.398304  0.9506004      0.8784151 12.40480 4.437339  9.663870 3.510999  2.740934       5.658365 
1 1 1 36 11 2  o 13.87950 3.837835  0.000000       0.000000  ?              ?         2.314543       1.100367  ?        ?         13.87950 3.837835  ?              ?        
1 1 1 36 11 3  o 8.471817 2.618576  -0.1496784     0.9032552 -1.386515      1.413046  0.7048898      1.174555  7.313300 3.490418  9.630335 3.904450  -2.317035      5.237151 
1 1 1 36 11 4  o 10.79188 3.412117  0.1577334      1.100469  1.478953       2.818952  -0.7982109E-01 1.195313  13.32022 5.761902  8.263532 3.656591  5.056689       6.824234 
1 1 1 36 11 5  o 9.857189 3.167706  0.1904163      1.059357  -0.9250990     2.864738  0.3671225      1.140179  10.90128 5.118497  8.813103 3.733423  2.088174       6.335413 
1 1 1 36 12 0  o 10.77393 5.451952  1.999451       1.445676  1.999451       1.445676  1.999451       1.445676  10.77393 5.451952  10.77393 5.451952  0.000000       0.000000 
1 1 1 36 12 1  o 9.665871 2.833457  0.5995747      0.8133916 0.9957105      1.558807  0.4513591      0.9534926 10.85034 4.464131  8.481400 3.490764  2.368940       5.666913 
1 1 1 36 12 2  o 10.04842 2.930657  0.6593501      0.8295244 1.155807       1.720929  0.5090886      0.9467732 11.46472 4.699272  8.632131 3.503119  2.832587       5.861313 
1 1 1 36 12 3  o 7.964463 2.603484  -0.8339489     0.8969287 0.9987745E-01  1.584518  -1.274248      1.088023  9.615384 4.238119  6.313542 3.025040  3.301842       5.206968 
1 1 1 36 12 4  o 9.776388 3.158264  -0.1576393E-01 1.073876  -0.1583383     2.632845  0.1268868E-01  1.176158  11.24304 5.149705  8.309732 3.657740  2.933312       6.316528 
1 1 1 36 12 5  o 9.238390 3.086620  -0.4602662     1.102515  -1.298233      2.903483  -0.3190843     1.191778  10.67023 5.057367  7.806552 3.540047  2.863677       6.173240 
1 1 1 36 13 0  o 5.942711 4.116383  -0.7617659     1.570226  -0.7617659     1.570226  -0.7617659     1.570226  5.942711 4.116383  5.942711 4.116383  0.000000       0.000000 
1 1 1 36 13 1  o 17.66009 3.163534  3.760424       1.110702  4.434233       1.720077  3.278541       1.454623  18.94118 4.583515  16.37900 4.361557  2.562172       6.327068 
1 1 1 36 13 2  o 10.31150 2.845915  0.8216529      0.7981812 1.530186       1.437120  0.5055944      0.9598356 11.92673 4.466558  8.696272 3.528000  3.230454       5.691830 
1 1 1 36 13 3  o 8.476470 3.676622  0.000000       0.000000  ?              ?         0.1416414      1.153680  ?        ?         8.476470 3.676622  ?              ?        
1 1 1 36 13 4  o 16.34579 3.187855  3.874417       1.116336  1.241989       2.750308  4.393657       1.221482  12.71428 5.594940  19.97730 3.057175  -7.263020      6.375709 
1 1 1 36 14 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 36 14 1  o 11.70882 4.444946  0.000000       0.000000  ?              ?         1.450623       1.436312  ?        ?         11.70882 4.444946  ?              ?        
1 1 1 36 14 2  o 11.48905 4.346269  0.000000       0.000000  ?              ?         1.410432       1.369262  ?        ?         11.48905 4.346269  ?              ?        
1 1 1 36 14 3  o 11.80029 3.597979  0.9944273      1.359928  1.469401       2.788365  0.8461855      1.557758  13.01025 5.679809  10.59033 4.418322  2.419925       7.195957 
1 1 1 36 14 4  o 11.91379 4.231317  0.000000       0.000000  ?              ?         1.656474       1.269450  ?        ?         11.91379 4.231317  ?              ?        
1 1 1 36 15 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 36 15 1  o 11.24961 4.647770  0.000000       0.000000  ?              ?         1.091415       1.697724  ?        ?         11.24961 4.647770  ?              ?        
1 1 1 36 15 2  o 12.32944 4.653607  0.000000       0.000000  ?              ?         1.747719       1.566792  ?        ?         12.32944 4.653607  ?              ?        
1 1 1 36 15 3  o 14.82149 3.913823  1.775541       1.314432  5.949601       3.017457  0.7979968      1.460259  19.33466 6.548815  10.30833 4.287782  9.026329       7.827647 
1 1 1 36 16 0  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 36 16 1  x ?        ?         ?              ?         ?              ?         ?              ?         ?        ?         ?        ?         ?              ?        
1 1 1 37 0  1  o 19.41575 2.699170  4.381883       0.9216611 3.714959       1.322464  5.011738       1.285186  17.24982 4.443070  21.58167 3.066139  0.000000       0.000000 
1 1 1 37 0  2  o 5.676105 2.733437  -0.6649699     0.9587017 -1.968643      1.474693  0.2893214      1.261705  4.729579 3.417451  6.622630 4.267053  0.000000       0.000000 
1 1 1 37 0  3  o 7.752604 3.288505  0.8237702      0.8886462 1.077600       1.353436  0.6314202      1.178182  8.360919 4.903301  7.144288 4.383458  0.000000       0.000000 
1 1 1 37 0  4  o 11.67048 3.885700  2.211547       0.9941638 2.324361       1.644029  2.146512       1.248252  11.65341 5.829360  11.68754 5.139380  0.000000       0.000000 
1 1 1 37 0  5  o 14.76083 3.299294  3.351226       0.9835409 1.778374       1.600124  4.306317       1.246902  10.11346 5.564422  19.40820 3.546630  0.000000       0.000000 
1 1 1 37 1  0  o 25.76273 1.816738  6.834871       0.9267044 6.834871       0.9267044 6.834871       0.9267044 25.76273 1.816738  25.76273 1.816738  0.000000       0.000000 
1 1 1 37 1  1  o 6.917376 2.189432  -0.2830575     0.6355179 -0.6963958     0.9185717 0.9644631E-01  0.8801736 6.314909 2.950266  7.519843 3.235795  -1.204935      4.378863 
1 1 1 37 1  2  o 7.039673 2.223095  -0.1764903     0.6383051 -0.3142161     0.9245045 -0.5103266E-01 0.8823683 6.883974 3.120001  7.195372 3.167680  -0.3113980     4.446190 
1 1 1 37 1  3  o 12.33934 2.668239  1.651125       0.7299342 2.551857       1.165615  1.070015       0.9362396 14.59104 3.912896  10.08764 3.628669  4.503399       5.336478 
1 1 1 37 1  4  f 11.99785 2.664769  1.514153       0.8881693 -0.4272028     1.388100  2.859900       1.155712  8.352853 3.797520  15.64286 3.739359  -7.290003      5.329537 
1 1 1 37 1  5  o 8.197962 2.559081  -0.2972992E-01 0.7691170 0.2971571      1.360826  -0.1831584     0.9323026 9.257132 4.003830  7.138793 3.188249  2.118339       5.118163 
1 1 1 37 2  0  o 6.533937 3.850267  0.5868888      0.8409032 0.5868888      0.8409032 0.5868888      0.8409032 6.533937 3.850267  6.533937 3.850267  0.000000       0.000000 
1 1 1 37 2  1  o 7.949005 2.316903  0.2846691      0.6112633 0.6658075      0.8664065 -0.9305795E-01 0.8625205 8.828921 3.426137  7.069088 3.119896  1.759833       4.633806 
1 1 1 37 2  2  o 11.52504 2.318331  1.396908       0.5860343 0.7583534      0.7593472 2.337429       0.9215634 8.818658 3.257772  14.23141 3.299325  -5.412757      4.636661 
1 1 1 37 2  3  o 11.08730 2.599950  1.276306       0.7953407 -0.1447658     1.234943  2.283484       1.039661  8.245654 3.676355  13.92895 3.677413  -5.683293      5.199900 
1 1 1 37 2  4  o 10.99432 2.677629  1.338055       0.7140733 1.475742       0.9347736 1.145127       1.106516  11.39804 3.639408  10.59060 3.928548  0.8074389      5.355258 
1 1 1 37 2  5  o 15.31783 2.371618  2.580616       0.7283013 1.711394       0.9561028 3.782188       1.124124  12.07801 3.650349  18.55766 3.028734  -6.479649      4.743235 
1 1 1 37 3  0  o 3.806779 2.711480  -0.8875495     0.8226432 -0.8875495     0.8226432 -0.8875495     0.8226432 3.806779 2.711480  3.806779 2.711480  0.000000       0.000000 
1 1 1 37 3  1  o 7.608253 2.226766  0.3967351E-01  0.6056916 -0.7170108     0.8494917 0.8221406      0.8638430 5.970505 2.800442  9.246002 3.462871  -3.275497      4.453533 
1 1 1 37 3  2  o 7.699785 2.292726  0.1956206      0.6129116 -0.1263968     0.8589292 0.5296988      0.8748663 6.953626 3.085407  8.445945 3.392143  -1.492319      4.585453 
1 1 1 37 3  3  o 8.724680 2.407861  0.5104142      0.6401488 -0.3839929E-01 0.8922004 1.092704       0.9190089 7.290282 3.197495  10.15908 3.601002  -2.868796      4.815723 
1 1 1 37 3  4  o 10.20910 2.560045  1.045977       0.6701276 0.6304064      0.9190224 1.517799       0.9792490 8.883661 3.508316  11.53454 3.729216  -2.650883      5.120090 
1 1 1 37 3  5  o 8.824993 2.722327  0.1877221      0.8893491 -0.4483555     1.583110  0.4810247      1.075014  8.777140 4.008961  8.872846 3.684086  -0.9570599E-01 5.444654 
1 1 1 37 4  0  o 5.364974 3.472691  0.1119767      0.8502357 0.1119767      0.8502357 0.1119767      0.8502357 5.364974 3.472691  5.364974 3.472691  0.000000       0.000000 
1 1 1 37 4  1  o 7.138181 2.430083  -1.099647      0.8062459 -0.9420082     1.713764  -1.144453      0.9136708 8.568503 4.011568  5.707858 2.743819  2.860645       4.860167 
1 1 1 37 4  2  o 8.149540 2.303405  0.1408656      0.6418034 -0.7626708     0.8864977 1.136080       0.9303861 6.056037 2.844195  10.24304 3.623984  -4.187005      4.606810 
1 1 1 37 4  3  o 11.89778 2.629618  1.628862       0.6941715 1.701646       0.9903594 1.558568       0.9732769 12.12687 3.725302  11.66869 3.712369  0.4581814      5.259235 
1 1 1 37 4  4  o 8.900214 2.604279  0.4376953      0.7794446 -0.2671570     1.281022  0.8520430      0.9821776 8.218327 3.701395  9.582102 3.664525  -1.363775      5.208557 
1 1 1 37 4  5  o 9.886293 2.771358  0.3450262      0.8676683 1.941687       1.414477  -0.6182297     1.098652  12.69147 4.470610  7.081113 3.276483  5.610361       5.542716 
1 1 1 37 5  0  o 6.425363 4.463428  -0.8888286     1.886032  -0.8888286     1.886032  -0.8888286     1.886032  6.425363 4.463428  6.425363 4.463428  0.000000       0.000000 
1 1 1 37 5  1  o 6.903004 2.149501  -0.3714702     0.6270220 -1.234404      0.8947962 0.4610825      0.8789036 5.521085 2.668159  8.284923 3.370807  -2.763837      4.299002 
1 1 1 37 5  2  o 9.627537 2.319197  0.7462218      0.6328465 -0.2996320     0.8928721 1.802011       0.8971033 6.800344 3.074959  12.45473 3.472655  -5.654386      4.638394 
1 1 1 37 5  3  o 9.603609 2.542561  0.8380799      0.6539593 0.6137632      0.8512393 1.161142       1.021560  8.679087 3.390242  10.52813 3.790081  -1.849046      5.085121 
1 1 1 37 5  4  o 9.424694 2.786453  0.4729037      0.9124339 -0.4295305     1.508986  0.9930190      1.145585  8.642480 3.937254  10.20691 3.944023  -1.564427      5.572906 
1 1 1 37 5  5  o 9.572733 3.072167  -0.9161065E-01 1.083426  0.3335083      2.261243  -0.2182821     1.234330  11.05825 4.951308  8.087215 3.638321  2.971035       6.144333 
1 1 1 37 6  0  o 4.370468 3.038077  -0.5720891     0.8870924 -0.5720891     0.8870924 -0.5720891     0.8870924 4.370468 3.038077  4.370468 3.038077  0.000000       0.000000 
1 1 1 37 6  1  o 7.343613 2.309922  -0.2345686     0.7103996 0.2643791      0.9065381 -1.028539      1.143565  7.936623 3.343894  6.750603 3.187686  1.186019       4.619845 
1 1 1 37 6  2  o 8.036221 2.320951  0.2697051      0.6230353 0.8054407      0.8683476 -0.2987119     0.8944414 9.243409 3.469909  6.829033 3.083339  2.414376       4.641901 
1 1 1 37 6  3  o 14.69724 2.857884  2.411284       0.8149569 3.129443       1.479331  2.098367       0.9764941 15.94439 4.463840  13.45009 3.569894  2.494300       5.715768 
1 1 1 37 6  4  o 7.883964 2.547361  -0.5083271     0.7719260 0.3265835      1.531675  -0.7925857     0.8937243 9.714221 4.225245  6.053707 2.846665  3.660514       5.094722 
1 1 1 37 6  5  o 7.981363 2.614311  -0.6457683     0.9413992 -0.3521079     1.585273  -0.8057402     1.170046  8.881016 4.043143  7.081711 3.315341  1.799304       5.228622 
1 1 1 37 7  0  o 14.04956 3.945535  2.501271       0.9586040 2.501271       0.9586040 2.501271       0.9586040 14.04956 3.945535  14.04956 3.945535  0.000000       0.000000 
1 1 1 37 7  1  o 8.008137 2.442336  0.5553306E-01  0.6962832 -0.1954706     0.8843393 0.4649223      1.129398  6.968388 3.108837  9.047885 3.767644  -2.079497      4.884671 
1 1 1 37 7  2  o 8.960716 2.634611  0.2621913      0.7041496 1.109490       1.359130  -0.4867958E-01 0.8232519 10.90002 4.278502  7.021416 3.075569  3.878600       5.269223 
1 1 1 37 7  3  o 10.87641 3.045260  1.086915       0.9757665 1.278931       1.471992  0.9363986      1.303249  11.36115 4.454031  10.39167 4.154039  0.9694777      6.090520 
1 1 1 37 7  4  o 11.18119 3.264305  0.9357213      1.240775  1.839356       1.707464  -0.7536718E-01 1.806133  12.60969 4.828979  9.752688 4.393598  2.857000       6.528610 
1 1 1 37 8  0  o 4.319425 3.040697  -0.8196102     0.9581735 -0.8196102     0.9581735 -0.8196102     0.9581735 4.319425 3.040697  4.319425 3.040697  0.000000       0.000000 
1 1 1 37 8  1  o 9.358753 2.653005  0.6906763      0.7242866 0.3209925      1.352860  0.8392110      0.8575348 9.380111 4.023154  9.337395 3.459476  0.4271603E-01  5.306010 
1 1 1 37 8  2  o 7.565306 2.417204  -0.2178130     0.7296402 -0.8114228     1.390795  0.7605941E-02  0.8570533 7.874956 3.660120  7.255656 3.158326  0.6192994      4.834408 
1 1 1 37 8  3  o 10.19656 2.900188  0.8633306      0.8264375 1.000489       1.611381  0.8143749      0.9626942 10.98499 4.532401  9.408129 3.619627  1.576858       5.800375 
1 1 1 37 8  4  o 9.487036 2.902731  0.3367642      0.9423758 0.6439598      1.701332  0.2007973      1.131874  10.50279 4.508393  8.471278 3.657564  2.031514       5.805462 
1 1 1 37 9  0  o 6.282981 4.043553  0.2318506      1.128076  0.2318506      1.128076  0.2318506      1.128076  6.282981 4.043553  6.282981 4.043553  0.000000       0.000000 
1 1 1 37 9  1  o 8.323595 2.574826  0.7272121E-01  0.7314739 0.2801971      1.407092  -0.4110700E-02 0.8562675 9.421235 4.073020  7.225955 3.151101  2.195280       5.149652 
1 1 1 37 9  2  o 11.27823 3.010723  1.216182       0.9093220 1.946326       1.499532  0.7915357      1.143576  12.81309 4.593976  9.743372 3.892711  3.069715       6.021446 
1 1 1 37 9  3  o 7.470926 2.417548  -0.3903020     0.7831727 -0.9195698     1.388637  -0.1434253     0.9483990 7.676755 3.597107  7.265098 3.230942  0.4116569      4.835097 
1 1 1 37 9  4  f 8.011658 3.523023  0.000000       0.000000  ?              ?         0.1684282E-01  1.088894  ?        ?         8.011658 3.523023  ?              ?        
1 1 1 37 10 0  o 13.15191 5.326175  2.647796       1.364269  2.647796       1.364269  2.647796       1.364269  13.15191 5.326175  13.15191 5.326175  0.000000       0.000000 
1 1 1 37 10 1  o 11.94234 3.132302  1.599825       0.9965380 1.693157       1.401521  1.504386       1.417246  12.15318 4.432954  11.73151 4.426532  0.4216671      6.264605 
1 1 1 37 10 2  o 9.078027 2.410663  0.6370710      0.7286108 -2.615717      1.656939  1.416824       0.8112545 7.042613 3.454554  11.11344 3.363220  -4.070827      4.821327 
1 1 1 37 10 3  o 11.12047 2.976318  1.216525       0.8194177 1.674774       1.627420  1.060894       0.9484100 12.20158 4.703727  10.03936 3.648125  2.162215       5.952635 
1 1 1 37 11 0  o 26.21345 3.506549  7.661857       1.786869  7.661857       1.786869  7.661857       1.786869  26.21345 3.506549  26.21345 3.506549  0.000000       0.000000 
1 1 1 37 11 1  f 13.46996 3.078714  1.868827       0.9891286 3.703321       1.633635  0.8070452      1.242838  17.01174 4.664082  9.928183 4.019983  7.083555       6.157429 
1 1 1 37 11 2  o 10.81431 3.059846  0.9717057      0.9083639 1.655868       1.744582  0.7172391      1.063965  12.26951 4.837426  9.359123 3.748326  2.910383       6.119692 
1 1 1 37 12 0  o 6.212755 4.268488  -0.5868149     1.630858  -0.5868149     1.630858  -0.5868149     1.630858  6.212755 4.268488  6.212755 4.268488  0.000000       0.000000 
1 1 1 37 12 1  o 16.24734 3.220343  3.198900       1.110195  4.665948       1.736708  2.185127       1.443693  19.21107 4.578569  13.28361 4.529805  5.927455       6.440685 
1 1 1 38 0  0  o 21.92492 3.436480  5.201011       1.420596  5.201011       1.420596  5.201011       1.420596  21.92492 3.436480  21.92492 3.436480  0.000000       0.000000 
1 1 1 38 0  1  o 9.433077 3.332937  1.252789       0.9061911 0.1153640      1.270866  2.429276       1.292504  6.354122 4.164538  12.51203 5.204852  0.000000       0.000000 
1 1 1 38 0  2  f 6.646914 3.054533  0.2235949      0.9371878 0.2899158      1.397552  0.1693993      1.263353  6.872845 4.449956  6.420984 4.185520  0.000000       0.000000 
1 1 1 38 1  0  o 9.361710 4.487630  1.415390       0.9604507 1.415390       0.9604507 1.415390       0.9604507 9.361710 4.487630  9.361710 4.487630  0.000000       0.000000 
1 1 1 38 1  1  o 7.845741 2.356339  0.1180782      0.6603986 -0.3300759     0.9096852 0.6174431      0.9602546 6.799590 3.086778  8.891893 3.561059  -2.092304      4.712679 
1 1 1 38 1  2  o 10.71043 2.756759  1.161993       0.7386420 1.630743       1.252965  0.9123210      0.9144355 11.85533 4.204437  9.565534 3.566735  2.289799       5.513519 
1 1 1 38 2  0  o 5.193780 3.491837  -0.2080077     0.9951866 -0.2080077     0.9951866 -0.2080077     0.9951866 5.193780 3.491837  5.193780 3.491837  0.000000       0.000000 
1 1 1 38 2  1  o 9.091609 2.567899  0.4929094      0.7831168 -0.6507031     1.240854  1.249937       1.009571  7.527676 3.482715  10.65554 3.774536  -3.127865      5.135798 
1 1 1 38 2  2  o 8.165821 2.323900  0.8672379E-01  0.6791921 1.145152       0.9337988 -1.102175      0.9896804 10.26451 3.630721  6.067129 2.901707  4.197385       4.647799 
1 1 1 38 3  0  o 8.859694 4.135049  1.239821       0.8108910 1.239821       0.8108910 1.239821       0.8108910 8.859694 4.135049  8.859694 4.135049  0.000000       0.000000 
1 1 1 38 3  1  f 9.335506 2.425665  0.6607978      0.6583791 -0.1457118     0.9074029 1.557379       0.9567316 7.105883 3.160231  11.56513 3.680807  -4.459247      4.851329 
1 1 1 38 3  2  o 9.361969 2.559216  0.8060934      0.6818364 0.7573020      0.9651839 0.8546989      0.9633434 9.237505 3.609685  9.486434 3.628847  -0.2489290     5.118433 
1 1 1 38 4  0  o 4.921488 3.348650  -0.3234540     0.9589017 -0.3234540     0.9589017 -0.3234540     0.9589017 4.921488 3.348650  4.921488 3.348650  0.000000       0.000000 
1 1 1 38 4  1  o 11.07181 2.769540  1.383740       0.7703338 1.554860       1.004499  1.139410       1.200296  11.55797 3.778476  10.58565 4.050251  0.9723272      5.539081 
1 1 1 38 4  2  o 10.54140 2.814987  1.113985       0.7750351 1.330433       1.354350  1.008588       0.9450784 11.20452 4.297888  9.878275 3.636587  1.326249       5.629973 
1 1 1 38 5  0  o 5.925103 3.793593  0.2393423      0.9768236 0.2393423      0.9768236 0.2393423      0.9768236 5.925103 3.793593  5.925103 3.793593  0.000000       0.000000 
1 1 1 38 5  1  o 11.33925 2.849162  1.447070       0.7856629 1.413992       1.371994  1.463209       0.9583536 11.41992 4.341646  11.25858 3.690666  0.1613407      5.698325 
1 1 1 38 6  0  o 8.995620 4.297253  1.298974       0.8799372 1.298974       0.8799372 1.298974       0.8799372 8.995620 4.297253  8.995620 4.297253  0.000000       0.000000 
# 
#END OF REFLECTIONS
