data_r4zpzsf
# 
_audit.revision_id     1_0 
_audit.creation_date   2015-06-10 
_audit.update_record   "Initial release" 
# 
_cell.entry_id      4zpz 
_cell.length_a      41.6995 
_cell.length_b      41.6995 
_cell.length_c      69.8308 
_cell.angle_alpha   90.0000 
_cell.angle_beta    90.0000 
_cell.angle_gamma   120.0000 
# 
_diffrn.id                  1 
_diffrn.crystal_id          1 
_diffrn.ambient_temp        ? 
_diffrn.crystal_treatment   ? 
_diffrn.details             ? 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   0.97970 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   1.538 
_diffrn_reflns.pdbx_d_res_low    36.113 
_diffrn_reflns.limit_h_max       22 
_diffrn_reflns.limit_h_min       0 
_diffrn_reflns.limit_k_max       23 
_diffrn_reflns.limit_k_min       0 
_diffrn_reflns.limit_l_max       45 
_diffrn_reflns.limit_l_min       -45 
_diffrn_reflns.number            20165 
_diffrn_reflns.pdbx_number_obs   20098 
# 
_entry.id   4zpz 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               4zpz 
_symmetry.space_group_name_H-M   "P 31" 
_symmetry.Int_Tables_number      144 
# 
loop_
_symmetry_equiv.id 
_symmetry_equiv.pos_as_xyz 
1 "X,  Y,  Z"         
2 "-X+Y,  -X,  Z+2/3" 
3 "-Y,  X-Y,  Z+1/3"  
# 
loop_
_refln.crystal_id 
_refln.wavelength_id 
_refln.scale_group_code 
_refln.index_h 
_refln.index_k 
_refln.index_l 
_refln.status 
_refln.F_meas_au 
_refln.F_meas_sigma_au 
_refln.intensity_meas 
_refln.intensity_sigma 
_refln.pdbx_I_plus 
_refln.pdbx_I_plus_sigma 
_refln.pdbx_I_minus 
_refln.pdbx_I_minus_sigma 
_refln.pdbx_F_plus 
_refln.pdbx_F_plus_sigma 
_refln.pdbx_F_minus 
_refln.pdbx_F_minus_sigma 
_refln.pdbx_anom_difference 
_refln.pdbx_anom_difference_sigma 
1 1 1 0 0  3   o 308.428 11.552 508.000 38.014  0.0000  0.0000  508.000 38.014  ?       ?      308.428 11.552 0.000000       11.55218 
1 1 1 0 0  6   o 761.993 25.742 3117.59 209.279 3117.59 209.279 0.0000  0.0000  761.993 25.742 ?       ?      0.000000       25.74243 
1 1 1 0 0  9   o 471.758 11.640 1190.25 58.588  1144.56 82.733  1236.21 82.980  461.982 16.785 480.210 16.196 -18.22778      23.32532 
1 1 1 0 0  12  o 82.927  6.4024 36.942  5.6207  36.942  5.6207  0.0000  0.0000  82.927  6.4024 ?       ?      0.000000       6.402432 
1 1 1 0 0  15  o 157.878 7.5851 133.053 12.776  133.053 12.776  0.0000  0.0000  157.878 7.5851 ?       ?      0.000000       7.585148 
1 1 1 0 0  18  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?        
1 1 1 0 0  21  o 961.805 32.574 5026.24 334.255 5026.24 334.255 0.0000  0.0000  961.805 32.574 ?       ?      0.000000       32.57367 
1 1 1 0 0  24  o 699.311 23.979 2656.73 178.907 2656.73 178.907 0.0000  0.0000  699.311 23.979 ?       ?      0.000000       23.97902 
1 1 1 0 0  27  o 337.570 12.397 612.328 44.650  612.328 44.650  0.0000  0.0000  337.570 12.397 ?       ?      0.000000       12.39748 
1 1 1 0 0  30  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?        
1 1 1 0 0  33  o 374.344 13.569 757.779 54.191  757.779 54.191  0.0000  0.0000  374.344 13.569 ?       ?      0.000000       13.56857 
1 1 1 0 0  36  o 38.466  7.7450 8.2307  3.0685  8.2307  3.0685  0.0000  0.0000  38.466  7.7450 ?       ?      0.000000       7.744998 
1 1 1 0 0  39  o 258.114 10.108 363.831 27.837  363.831 27.837  0.0000  0.0000  258.114 10.108 ?       ?      0.000000       10.10839 
1 1 1 0 0  42  o 101.541 6.3980 56.058  6.8958  56.058  6.8958  0.0000  0.0000  101.541 6.3980 ?       ?      0.000000       6.397998 
1 1 1 0 0  45  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?        
1 1 1 0 1  -45 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?        
1 1 1 0 1  -44 o 21.752  8.4485 2.0493  2.8095  0.0000  0.0000  2.0493  2.8095  ?       ?      21.752  8.4485 0.000000       8.448526 
1 1 1 0 1  -43 o 21.670  7.7749 2.4002  2.2853  0.0000  0.0000  2.4002  2.2853  ?       ?      21.670  7.7749 0.000000       7.774899 
1 1 1 0 1  -42 o 46.950  4.8680 12.192  2.4030  0.0000  0.0000  12.192  2.4030  ?       ?      46.950  4.8680 0.000000       4.868025 
1 1 1 0 1  -41 o 56.009  4.6023 17.197  2.7258  0.0000  0.0000  17.197  2.7258  ?       ?      56.009  4.6023 0.000000       4.602268 
1 1 1 0 1  -40 o 34.956  4.7143 6.7543  1.7133  0.0000  0.0000  6.7543  1.7133  ?       ?      34.956  4.7143 0.000000       4.714331 
1 1 1 0 1  -39 o 128.869 4.8380 90.050  6.6518  0.0000  0.0000  90.050  6.6518  ?       ?      128.869 4.8380 0.000000       4.838048 
1 1 1 0 1  -38 o 101.694 3.7443 55.604  4.0624  0.0000  0.0000  55.604  4.0624  ?       ?      101.694 3.7443 0.000000       3.744264 
1 1 1 0 1  -37 o 27.211  5.7321 4.1543  1.6116  0.0000  0.0000  4.1543  1.6116  ?       ?      27.211  5.7321 0.000000       5.732131 
1 1 1 0 1  -36 o 161.502 5.4975 140.654 9.4725  0.0000  0.0000  140.654 9.4725  ?       ?      161.502 5.4975 0.000000       5.497487 
1 1 1 0 1  -35 o 25.571  6.5341 3.6667  1.7892  0.0000  0.0000  3.6667  1.7892  ?       ?      25.571  6.5341 0.000000       6.534088 
1 1 1 0 1  -34 o 31.310  5.6815 5.4324  1.8280  0.0000  0.0000  5.4324  1.8280  ?       ?      31.310  5.6815 0.000000       5.681489 
1 1 1 0 1  -33 o 69.848  3.7708 26.184  2.7996  0.0000  0.0000  26.184  2.7996  ?       ?      69.848  3.7708 0.000000       3.770767 
1 1 1 0 1  -32 o 79.099  3.7811 33.475  3.1909  0.0000  0.0000  33.475  3.1909  ?       ?      79.099  3.7811 0.000000       3.781085 
1 1 1 0 1  -31 o 141.687 4.1834 107.461 6.3239  0.0000  0.0000  107.461 6.3239  ?       ?      141.687 4.1834 0.000000       4.183418 
1 1 1 0 1  -30 o 85.764  4.4691 39.489  4.0752  0.0000  0.0000  39.489  4.0752  ?       ?      85.764  4.4691 0.000000       4.469108 
1 1 1 0 1  -29 o 37.503  8.5582 7.8956  3.3487  0.0000  0.0000  7.8956  3.3487  ?       ?      37.503  8.5582 0.000000       8.558183 
1 1 1 0 1  -28 o 463.910 9.4480 1164.32 46.763  0.0000  0.0000  1164.32 46.763  ?       ?      463.910 9.4480 0.000000       9.448006 
1 1 1 0 1  -27 o 18.006  6.8760 1.1913  1.8388  0.0000  0.0000  1.1913  1.8388  ?       ?      18.006  6.8760 0.000000       6.876025 
1 1 1 0 1  -26 o 113.751 3.9097 69.161  4.7449  0.0000  0.0000  69.161  4.7449  ?       ?      113.751 3.9097 0.000000       3.909731 
1 1 1 0 1  -25 o 18.059  6.9317 1.1637  1.8747  0.0000  0.0000  1.1637  1.8747  ?       ?      18.059  6.9317 0.000000       6.931746 
1 1 1 0 1  -24 o 80.579  4.8096 34.838  4.1159  0.0000  0.0000  34.838  4.1159  ?       ?      80.579  4.8096 0.000000       4.809577 
1 1 1 0 1  -23 o 176.849 5.7992 167.291 10.942  0.0000  0.0000  167.291 10.942  ?       ?      176.849 5.7992 0.000000       5.799154 
1 1 1 0 1  -22 o 371.799 9.6126 741.864 38.131  0.0000  0.0000  741.864 38.131  ?       ?      371.799 9.6126 0.000000       9.612618 
1 1 1 0 1  -21 o 362.894 7.5546 704.647 29.249  0.0000  0.0000  704.647 29.249  ?       ?      362.894 7.5546 0.000000       7.554584 
1 1 1 0 1  -20 o 153.933 4.3673 126.510 7.1725  0.0000  0.0000  126.510 7.1725  ?       ?      153.933 4.3673 0.000000       4.367309 
1 1 1 0 1  -19 o 194.648 4.8886 202.300 10.152  220.540 18.273  194.156 12.210  203.049 8.4349 190.645 6.0030 12.40375       10.35293 
1 1 1 0 1  -18 o 75.172  4.5852 30.278  3.6598  0.0000  0.0000  30.278  3.6598  ?       ?      75.172  4.5852 0.000000       4.585173 
1 1 1 0 1  -17 o 45.726  4.0631 11.248  1.9616  9.0229  3.8641  12.020  2.2767  40.275  9.1951 47.232  4.5754 -6.957558      10.27051 
1 1 1 0 1  -16 o 80.185  3.2493 34.310  2.7797  34.566  4.1065  34.094  3.7765  80.324  4.8140 79.796  4.4536 0.5272675      6.558202 
1 1 1 0 1  -15 o 459.298 7.9794 1127.77 39.101  1182.86 55.512  1073.53 55.085  469.913 11.072 447.590 11.535 22.32309       15.98942 
1 1 1 0 1  -14 o 97.558  3.2828 50.793  3.4169  50.846  4.9925  50.747  4.6866  97.585  4.7953 97.494  4.5056 0.9032440E-01  6.579874 
1 1 1 0 1  -13 o 429.259 8.7449 987.166 40.050  1021.67 69.716  970.170 48.929  434.889 15.025 425.075 10.789 9.814331       18.49768 
1 1 1 0 1  -12 o 145.920 3.2804 113.678 5.1070  114.961 8.2675  112.886 6.4941  146.647 5.2842 145.374 4.1870 1.272873       6.741939 
1 1 1 0 1  -11 o 315.230 6.7627 532.189 22.744  534.101 28.132  528.581 38.647  315.467 8.3584 312.971 11.574 2.496857       14.27657 
1 1 1 0 1  -10 o 242.630 6.6907 315.126 17.320  0.0000  0.0000  315.126 17.320  ?       ?      242.630 6.6907 0.000000       6.690666 
1 1 1 0 1  -9  o 381.480 9.7344 780.783 39.619  750.458 56.296  810.541 55.767  372.812 14.154 387.664 13.483 -14.85223      19.54802 
1 1 1 0 1  -8  o 215.819 5.0657 248.745 11.664  249.664 20.826  248.325 14.080  215.957 9.0388 215.582 6.1215 0.3749542      10.91664 
1 1 1 0 1  -7  o 529.464 10.143 1501.01 57.296  1521.23 100.013 1491.12 69.905  531.023 17.653 527.228 12.428 3.795044       21.58871 
1 1 1 0 1  -6  o 571.055 9.7139 1744.61 59.183  1743.71 83.998  1745.51 83.400  570.070 13.811 570.390 13.705 -0.3198853     19.45650 
1 1 1 0 1  -5  o 135.421 3.1215 97.854  4.5099  96.868  6.5812  98.727  6.1925  134.716 4.5789 136.007 4.2675 -1.291611      6.259257 
1 1 1 0 1  -4  o 104.060 2.6523 57.775  2.9447  58.115  4.1791  57.441  4.1498  104.356 3.7535 103.749 3.7491 0.6069717      5.305148 
1 1 1 0 1  -3  o 365.402 7.5298 713.245 29.355  687.357 35.692  767.363 51.605  358.576 9.3295 378.518 12.778 -19.94147      15.82181 
1 1 1 0 1  -2  o 77.056  4.1199 31.778  3.3748  34.700  4.7885  28.894  4.7570  80.427  5.6157 73.307  6.1387 7.120239       8.319872 
1 1 1 0 1  -1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?        
1 1 1 0 1  0   x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?        
1 1 1 0 1  1   x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?        
1 1 1 0 1  2   o 264.481 5.5353 373.423 15.619  375.582 19.080  369.037 27.195  265.198 6.7435 262.725 9.7022 2.472809       11.81555 
1 1 1 0 1  3   o 248.128 5.1836 328.648 13.722  331.028 16.908  324.054 23.489  248.983 6.3650 246.228 8.9412 2.755356       10.97536 
1 1 1 0 1  4   o 53.363  2.3343 15.193  1.3290  15.116  1.6810  15.321  2.1703  53.142  2.9768 53.444  3.8316 -0.3022652     4.852119 
1 1 1 0 1  5   o 123.306 3.4205 81.134  4.4998  84.962  5.3328  71.669  8.3852  126.174 3.9615 115.634 6.8270 10.54048       7.893138 
1 1 1 0 1  6   o 180.497 4.5225 173.903 8.7090  184.370 10.727  153.660 14.917  185.825 5.4106 169.544 8.2467 16.28116       9.863210 
1 1 1 0 1  7   o 48.827  3.2829 12.780  1.7002  12.892  2.0932  12.564  2.9150  48.978  4.0418 48.157  5.7897 0.8218803      7.060935 
1 1 1 0 1  8   o 290.872 6.2572 452.095 19.418  452.298 23.819  451.693 33.530  290.814 7.6768 290.256 10.828 0.5581665      13.27281 
1 1 1 0 1  9   o 148.944 4.1865 118.468 6.6527  124.472 8.1648  106.608 11.475  152.636 5.0138 140.910 7.6619 11.72626       9.156511 
1 1 1 0 1  10  o 81.255  3.6801 35.258  3.1903  31.484  3.9727  42.112  5.3539  76.599  4.8867 88.556  5.6969 -11.95743      7.505614 
1 1 1 0 1  11  o 121.362 3.9010 78.674  5.0510  77.718  6.1534  80.649  8.8437  120.582 4.7831 122.526 6.7918 -1.943474      8.306968 
1 1 1 0 1  12  o 48.597  3.6629 12.682  1.8852  12.682  1.8852  0.0000  0.0000  48.597  3.6629 ?       ?      0.000000       3.662931 
1 1 1 0 1  13  o 203.254 4.9831 220.688 10.806  214.809 13.150  232.915 18.964  200.456 6.1485 208.530 8.5239 -8.074295      10.51002 
1 1 1 0 1  14  o 107.122 3.8077 61.250  4.3517  59.402  5.2401  65.357  7.8121  105.478 4.6564 110.388 6.6644 -4.909836      8.129927 
1 1 1 0 1  15  o 14.816  5.4016 0.9441  1.1088  -0.0030 1.2630  4.1286  2.3159  12.638  5.3697 27.405  7.6362 -14.76704      9.335167 
1 1 1 0 1  16  o 174.327 4.6948 162.227 8.7318  155.852 10.660  175.222 15.221  170.835 5.8488 181.061 7.8796 -10.22578      9.813025 
1 1 1 0 1  17  o 176.924 4.7335 167.099 8.9349  169.200 10.895  162.781 15.615  178.004 5.7367 174.492 8.3878 3.512009       10.16192 
1 1 1 0 1  18  o 210.575 5.1881 236.759 11.656  228.139 14.214  254.455 20.366  206.655 6.4467 218.119 8.7518 -11.46411      10.86987 
1 1 1 0 1  19  o 168.646 4.6378 151.847 8.3448  155.723 10.156  143.792 14.641  170.753 5.5747 163.743 8.4090 7.010681       10.08908 
1 1 1 0 1  20  o 52.007  3.7470 14.512  2.0652  14.850  2.3427  13.336  4.3740  52.572  4.2122 49.202  8.6481 3.370319       9.619387 
1 1 1 0 1  21  o 60.624  3.6414 19.690  2.3443  19.238  2.5878  21.760  5.5360  59.888  4.0744 63.198  8.4201 -3.309956      9.354038 
1 1 1 0 1  22  o 579.435 14.190 1814.59 87.720  1814.59 87.720  0.0000  0.0000  579.435 14.190 ?       ?      0.000000       14.18959 
1 1 1 0 1  23  o 81.538  4.7697 35.652  4.1312  35.652  4.1312  0.0000  0.0000  81.538  4.7697 ?       ?      0.000000       4.769734 
1 1 1 0 1  24  o 30.616  6.7332 5.2182  2.1395  5.2182  2.1395  0.0000  0.0000  30.616  6.7332 ?       ?      0.000000       6.733182 
1 1 1 0 1  25  o 249.048 6.9825 332.704 18.553  332.704 18.553  0.0000  0.0000  249.048 6.9825 ?       ?      0.000000       6.982495 
1 1 1 0 1  26  o 149.717 4.2928 119.857 6.8570  119.857 6.8570  0.0000  0.0000  149.717 4.2928 ?       ?      0.000000       4.292811 
1 1 1 0 1  27  o 214.510 5.1590 246.406 11.807  246.406 11.807  0.0000  0.0000  214.510 5.1590 ?       ?      0.000000       5.158992 
1 1 1 0 1  28  o 41.483  4.3938 9.3103  1.9150  9.3103  1.9150  0.0000  0.0000  41.483  4.3938 ?       ?      0.000000       4.393774 
1 1 1 0 1  29  o 134.079 5.0401 96.322  7.2099  96.322  7.2099  0.0000  0.0000  134.079 5.0401 ?       ?      0.000000       5.040144 
1 1 1 0 1  30  o 38.228  6.0720 8.0390  2.3937  8.0390  2.3937  0.0000  0.0000  38.228  6.0720 ?       ?      0.000000       6.072019 
1 1 1 0 1  31  o 153.314 4.3039 125.846 7.0400  125.846 7.0400  0.0000  0.0000  153.314 4.3039 ?       ?      0.000000       4.303929 
1 1 1 0 1  32  o 313.174 6.7604 528.149 22.588  528.149 22.588  0.0000  0.0000  313.174 6.7604 ?       ?      0.000000       6.760408 
1 1 1 0 1  33  o 62.280  3.8299 20.837  2.5325  20.837  2.5325  0.0000  0.0000  62.280  3.8299 ?       ?      0.000000       3.829906 
1 1 1 0 1  34  o 161.622 5.2966 140.338 9.1331  140.338 9.1331  0.0000  0.0000  161.622 5.2966 ?       ?      0.000000       5.296575 
1 1 1 0 1  35  o 88.423  3.8059 41.889  3.5904  41.889  3.5904  0.0000  0.0000  88.423  3.8059 ?       ?      0.000000       3.805879 
1 1 1 0 1  36  o 48.462  4.2045 12.701  2.1524  12.701  2.1524  0.0000  0.0000  48.462  4.2045 ?       ?      0.000000       4.204479 
1 1 1 0 1  37  o 97.983  3.7703 51.540  3.9414  51.540  3.9414  0.0000  0.0000  97.983  3.7703 ?       ?      0.000000       3.770257 
1 1 1 0 1  38  o 72.922  4.6467 28.823  3.5964  28.823  3.5964  0.0000  0.0000  72.922  4.6467 ?       ?      0.000000       4.646746 
1 1 1 0 1  39  o 13.355  5.6092 0.1672  1.3527  0.1672  1.3527  0.0000  0.0000  13.355  5.6092 ?       ?      0.000000       5.609231 
1 1 1 0 1  40  o 19.411  6.2076 2.0437  1.4528  2.0437  1.4528  0.0000  0.0000  19.411  6.2076 ?       ?      0.000000       6.207591 
1 1 1 0 1  41  o 108.700 6.4335 65.850  7.4279  65.850  7.4279  0.0000  0.0000  108.700 6.4335 ?       ?      0.000000       6.433528 
1 1 1 0 1  42  o 40.897  5.1227 9.3162  2.1862  9.3162  2.1862  0.0000  0.0000  40.897  5.1227 ?       ?      0.000000       5.122660 
1 1 1 0 1  43  o 57.996  6.2220 18.979  3.7898  18.979  3.7898  0.0000  0.0000  57.996  6.2220 ?       ?      0.000000       6.222009 
1 1 1 0 1  44  o 49.187  7.0363 13.991  3.5873  13.991  3.5873  0.0000  0.0000  49.187  7.0363 ?       ?      0.000000       7.036258 
1 1 1 0 1  45  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?        
1 1 1 0 2  -45 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?        
1 1 1 0 2  -44 o 46.669  5.5762 12.267  2.7214  0.0000  0.0000  12.267  2.7214  ?       ?      46.669  5.5762 0.000000       5.576152 
1 1 1 0 2  -43 o 67.006  5.0346 24.833  3.5729  0.0000  0.0000  24.833  3.5729  ?       ?      67.006  5.0346 0.000000       5.034615 
1 1 1 0 2  -42 o 28.298  7.5007 4.7089  2.3011  0.0000  0.0000  4.7089  2.3011  ?       ?      28.298  7.5007 0.000000       7.500689 
1 1 1 0 2  -41 o 36.375  4.0787 7.2636  1.5556  0.0000  0.0000  7.2636  1.5556  ?       ?      36.375  4.0787 0.000000       4.078738 
1 1 1 0 2  -40 o 17.726  5.6329 1.7001  1.1977  0.0000  0.0000  1.7001  1.1977  ?       ?      17.726  5.6329 0.000000       5.632942 
1 1 1 0 2  -39 o 28.732  9.1344 4.6482  3.1492  0.0000  0.0000  4.6482  3.1492  ?       ?      28.732  9.1344 0.000000       9.134360 
1 1 1 0 2  -38 o 21.568  7.3166 2.3978  2.0078  0.0000  0.0000  2.3978  2.0078  ?       ?      21.568  7.3166 0.000000       7.316583 
1 1 1 0 2  -37 o 47.897  5.5985 12.577  2.8070  0.0000  0.0000  12.577  2.8070  ?       ?      47.897  5.5985 0.000000       5.598528 
1 1 1 0 2  -36 o 89.626  7.4018 44.004  7.0144  0.0000  0.0000  44.004  7.0144  ?       ?      89.626  7.4018 0.000000       7.401788 
1 1 1 0 2  -35 o 107.086 7.6544 62.575  8.6875  0.0000  0.0000  62.575  8.6875  ?       ?      107.086 7.6544 0.000000       7.654400 
1 1 1 0 2  -34 o 121.087 7.4563 79.635  9.5857  0.0000  0.0000  79.635  9.5857  ?       ?      121.087 7.4563 0.000000       7.456276 
1 1 1 0 2  -33 o 54.525  7.9453 16.410  4.4862  0.0000  0.0000  16.410  4.4862  ?       ?      54.525  7.9453 0.000000       7.945348 
1 1 1 0 2  -32 o 95.184  7.1802 49.121  7.2379  0.0000  0.0000  49.121  7.2379  ?       ?      95.184  7.1802 0.000000       7.180155 
1 1 1 0 2  -31 o 238.143 9.9805 308.534 25.358  0.0000  0.0000  308.534 25.358  ?       ?      238.143 9.9805 0.000000       9.980536 
1 1 1 0 2  -30 o 32.681  9.6084 5.8971  3.5728  0.0000  0.0000  5.8971  3.5728  ?       ?      32.681  9.6084 0.000000       9.608385 
1 1 1 0 2  -29 o 60.515  3.6549 19.652  2.3487  0.0000  0.0000  19.652  2.3487  ?       ?      60.515  3.6549 0.000000       3.654914 
1 1 1 0 2  -28 o 20.167  5.6758 2.2393  1.2728  0.0000  0.0000  2.2393  1.2728  ?       ?      20.167  5.6758 0.000000       5.675840 
1 1 1 0 2  -27 o 130.990 3.9872 91.746  5.5723  0.0000  0.0000  91.746  5.5723  ?       ?      130.990 3.9872 0.000000       3.987205 
1 1 1 0 2  -26 o 51.018  3.8092 13.989  2.0584  0.0000  0.0000  13.989  2.0584  ?       ?      51.018  3.8092 0.000000       3.809159 
1 1 1 0 2  -25 o 107.352 3.3834 61.559  3.8751  66.414  8.9172  60.429  4.3026  110.952 7.5783 106.343 3.7922 4.609131       8.474204 
1 1 1 0 2  -24 o 116.339 3.4608 72.289  4.2956  79.545  9.7074  70.522  4.7901  121.534 7.5236 114.889 3.9079 6.645111       8.477970 
1 1 1 0 2  -23 o 38.120  4.0061 7.8475  1.6049  9.4878  4.8019  7.6412  1.7028  41.222  10.792 37.570  4.3272 3.651936       11.62700 
1 1 1 0 2  -22 o 151.243 4.5499 122.198 7.3418  122.955 13.234  121.861 8.8242  151.244 8.2324 150.986 5.4779 0.2581177      9.888343 
1 1 1 0 2  -21 f 163.385 4.6425 142.574 8.0926  152.860 14.330  137.758 9.8058  168.979 7.9487 160.551 5.7246 8.428070       9.795555 
1 1 1 0 2  -20 o 434.468 8.5196 1010.37 39.491  0.0000  0.0000  1010.37 39.491  ?       ?      434.468 8.5196 0.000000       8.519572 
1 1 1 0 2  -19 o 346.428 6.2070 641.202 22.941  676.054 46.592  630.048 26.358  354.914 12.304 343.310 7.1962 11.60382       14.25423 
1 1 1 0 2  -18 o 548.546 10.581 1611.52 61.923  1722.68 108.255 1557.46 75.494  565.058 17.957 538.692 13.135 26.36548       22.24834 
1 1 1 0 2  -17 o 17.484  4.9490 1.6733  0.9648  1.9583  1.6773  1.5324  1.1795  19.852  6.6875 17.251  5.6012 2.600506       8.723338 
1 1 1 0 2  -16 o 38.534  3.7301 7.9986  1.5143  12.331  3.8073  7.1844  1.6505  47.415  7.7974 36.431  4.3311 10.98351       8.919529 
1 1 1 0 2  -15 f 120.464 3.2420 77.438  4.1667  79.632  6.3966  75.822  5.4916  122.131 4.9091 119.184 4.3188 2.947449       6.538383 
1 1 1 0 2  -14 o 826.648 13.726 3670.95 121.059 3598.74 171.790 3742.17 170.622 815.439 19.746 831.842 19.225 -16.40259      27.55930 
1 1 1 0 2  -13 o 108.238 3.4071 62.532  3.9345  68.890  7.8580  60.404  4.5453  113.334 6.5263 106.369 4.0052 6.964989       7.657262 
1 1 1 0 2  -12 o 546.125 13.374 1610.00 77.926  1645.24 110.508 1575.15 109.902 548.873 18.871 536.844 19.188 12.02942       26.91291 
1 1 1 0 2  -11 o 233.443 6.0768 291.608 15.135  319.561 23.020  270.326 20.086  243.956 8.8446 224.450 8.3879 19.50562       12.18947 
1 1 1 0 2  -10 o 497.937 11.427 1337.40 60.708  1470.34 87.547  1214.26 84.256  519.497 15.796 471.484 16.750 48.01273       23.02295 
1 1 1 0 2  -9  o 180.919 5.1524 174.938 9.9453  184.644 15.551  168.221 12.937  185.638 7.8516 177.284 6.8396 8.354401       10.41286 
1 1 1 0 2  -8  f 112.252 4.2459 67.283  5.0849  49.917  8.3973  77.337  6.3896  96.206  8.2613 120.325 4.9773 -24.11926      9.644791 
1 1 1 0 2  -7  o 270.819 7.3771 392.134 21.315  339.669 30.218  444.085 30.070  251.675 11.254 287.954 9.7879 -36.27837      14.91496 
1 1 1 0 2  -6  o 66.307  4.3161 23.569  3.0367  20.193  4.2650  27.039  4.3248  61.119  6.6477 70.921  5.7656 -9.801491      8.799682 
1 1 1 0 2  -5  o 585.682 14.156 1841.12 88.456  1831.45 125.129 1850.78 125.063 582.322 20.140 585.428 20.023 -3.106323      28.40006 
1 1 1 0 2  -4  o 110.437 4.5315 65.099  5.3392  68.642  7.5832  61.616  7.5188  113.196 6.3041 107.204 6.6060 5.992104       9.131310 
1 1 1 0 2  -3  o 92.679  3.1511 45.833  3.1158  42.930  6.0258  46.892  3.6401  89.436  6.3565 93.740  3.6397 -4.304337      7.324813 
1 1 1 0 2  -2  o 164.165 3.3567 143.807 5.8791  143.771 8.3458  143.842 8.2833  164.120 4.7663 164.161 4.7294 -0.4141235E-01 6.714541 
1 1 1 0 2  -1  o 244.497 4.5385 319.056 11.839  312.320 16.766  325.756 16.720  241.836 6.4979 246.990 6.3451 -5.153503      9.082009 
1 1 1 0 2  0   o 53.868  2.2008 15.482  1.2649  15.171  1.7938  15.789  1.7838  53.228  3.1731 54.309  3.0914 -1.080967      4.430079 
1 1 1 0 2  1   o 321.603 5.5298 552.165 18.974  573.203 26.840  531.149 26.826  327.555 7.6802 315.292 7.9749 12.26294       11.07179 
1 1 1 0 2  2   o 348.669 5.9651 649.109 22.190  651.730 31.406  646.495 31.357  349.214 8.4294 347.807 8.4502 1.406891       11.93571 
1 1 1 0 2  3   o 370.222 6.3545 731.951 25.100  730.638 35.522  733.260 35.471  369.690 9.0060 370.356 8.9770 -0.6655273     12.71594 
1 1 1 0 2  4   o 158.841 3.7718 134.646 6.3919  142.360 10.840  130.536 7.9140  163.271 6.2232 156.379 4.7435 6.891434       7.824904 
1 1 1 0 2  5   o 387.968 7.6670 804.393 31.736  852.824 54.851  780.023 38.909  398.821 12.891 381.856 9.5506 16.96490       16.04342 
1 1 1 0 2  6   o 506.553 9.6087 1373.18 51.930  1419.06 90.003  1350.28 63.580  513.379 16.432 501.892 11.874 11.48663       20.27312 
1 1 1 0 2  7   o 323.829 6.5280 560.395 22.554  582.344 39.241  549.567 27.561  329.550 11.161 320.537 8.0591 9.013428       13.76631 
1 1 1 0 2  8   o 209.332 4.6195 234.028 10.317  234.867 17.947  233.614 12.609  209.463 8.0307 209.087 5.6522 0.3759460      9.820378 
1 1 1 0 2  9   o 250.346 6.6837 335.396 17.852  341.719 24.931  328.743 25.574  252.327 9.2609 247.418 9.6882 4.908203       13.40245 
1 1 1 0 2  10  o 299.997 11.126 485.171 35.612  0.0000  0.0000  485.171 35.612  ?       ?      299.997 11.126 0.000000       11.12637 
1 1 1 0 2  11  o 257.355 5.6471 354.259 15.505  345.461 19.016  371.711 26.783  253.956 7.0183 262.968 9.5464 -9.012543      11.84865 
1 1 1 0 2  12  o 462.914 11.465 1153.14 56.622  1153.14 56.622  0.0000  0.0000  462.914 11.465 ?       ?      0.000000       11.46468 
1 1 1 0 2  13  o 53.880  2.6542 15.492  1.5258  16.055  1.6905  13.019  3.5439  54.771  2.9033 48.850  6.9998 5.921505       7.577988 
1 1 1 0 2  14  o 239.081 5.6143 305.276 14.321  290.246 17.695  333.816 24.382  233.037 7.1169 249.764 9.1499 -16.72612      11.59179 
1 1 1 0 2  15  o 31.664  4.7013 5.4690  1.5400  5.9500  1.9111  4.5786  2.6004  32.918  5.6449 28.877  8.1077 4.040380       9.879256 
1 1 1 0 2  16  o 169.658 4.6363 153.650 8.3921  151.837 10.404  157.028 14.199  168.622 5.7829 171.408 7.7645 -2.786133      9.681385 
1 1 1 0 2  17  o 331.067 8.6574 586.098 30.579  645.906 43.591  528.148 42.909  347.196 11.768 313.826 12.815 33.36954       17.39873 
1 1 1 0 2  18  o 79.077  3.3138 33.370  2.7958  33.101  3.2026  34.233  5.7317  78.752  3.8117 79.754  6.8011 -1.001930      7.796404 
1 1 1 0 2  19  o 111.566 3.4631 66.430  4.1221  66.609  4.7192  65.855  8.4667  111.708 3.9597 110.760 7.2041 0.9481125      8.220572 
1 1 1 0 2  20  o 234.971 5.4904 294.940 13.764  290.824 16.701  303.655 24.301  233.245 6.7115 238.077 9.5670 -4.831955      11.68637 
1 1 1 0 2  21  o 70.334  3.4354 26.406  2.5779  25.294  2.8989  30.613  5.6361  68.714  3.9712 75.317  7.0977 -6.603104      8.133114 
1 1 1 0 2  22  o 528.950 9.1471 1501.15 51.620  1512.43 59.477  1466.71 103.918 530.446 10.510 518.072 18.801 12.37408       21.53882 
1 1 1 0 2  23  o 215.148 4.5088 247.351 10.350  242.274 11.823  264.005 21.412  212.868 5.2057 221.698 9.0524 -8.830048      10.44246 
1 1 1 0 2  24  o 203.069 4.3644 220.406 9.4556  212.332 10.787  247.184 19.645  199.247 5.0746 214.456 8.5861 -15.20926      9.973613 
1 1 1 0 2  25  o 162.809 3.8911 141.653 6.7588  134.377 7.6758  166.764 14.260  158.523 4.5385 176.215 7.5850 -17.69199      8.839097 
1 1 1 0 2  26  o 41.925  4.1193 9.4877  1.8188  9.4877  1.8188  0.0000  0.0000  41.925  4.1193 ?       ?      0.000000       4.119290 
1 1 1 0 2  27  o 27.533  5.5221 4.2062  1.5657  4.2062  1.5657  0.0000  0.0000  27.533  5.5221 ?       ?      0.000000       5.522092 
1 1 1 0 2  28  o 71.278  4.6036 27.307  3.4821  27.307  3.4821  0.0000  0.0000  71.278  4.6036 ?       ?      0.000000       4.603587 
1 1 1 0 2  29  o 117.281 4.0700 73.590  5.0927  70.949  5.9732  80.621  9.7456  115.086 4.8647 122.104 7.5174 -7.018440      8.954173 
1 1 1 0 2  30  o 50.575  5.2375 13.860  2.7851  13.860  2.7851  0.0000  0.0000  50.575  5.2375 ?       ?      0.000000       5.237473 
1 1 1 0 2  31  o 364.550 13.299 733.911 51.726  733.911 51.726  0.0000  0.0000  364.550 13.299 ?       ?      0.000000       13.29926 
1 1 1 0 2  32  o 85.535  6.1044 39.528  5.5342  39.528  5.5342  0.0000  0.0000  85.535  6.1044 ?       ?      0.000000       6.104444 
1 1 1 0 2  33  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?        
1 1 1 0 2  34  o 18.368  7.7322 0.2435  2.5797  0.2435  2.5797  0.0000  0.0000  18.368  7.7322 ?       ?      0.000000       7.732224 
1 1 1 0 2  35  o 94.293  6.2562 48.205  6.2581  48.205  6.2581  0.0000  0.0000  94.293  6.2562 ?       ?      0.000000       6.256245 
1 1 1 0 2  36  o 73.108  7.6445 29.427  5.8744  29.427  5.8744  0.0000  0.0000  73.108  7.6445 ?       ?      0.000000       7.644478 
1 1 1 0 2  37  o 128.576 4.9652 89.197  6.8111  89.197  6.8111  0.0000  0.0000  128.576 4.9652 ?       ?      0.000000       4.965151 
1 1 1 0 2  38  o 91.352  4.6564 45.196  4.5233  45.196  4.5233  0.0000  0.0000  91.352  4.6564 ?       ?      0.000000       4.656404 
1 1 1 0 2  39  o 32.874  8.4611 6.2874  2.9850  6.2874  2.9850  0.0000  0.0000  32.874  8.4611 ?       ?      0.000000       8.461120 
1 1 1 0 2  40  o 17.426  5.4691 1.6513  1.1321  1.6513  1.1321  0.0000  0.0000  17.426  5.4691 ?       ?      0.000000       5.469113 
1 1 1 0 2  41  o 22.418  5.9902 2.8764  1.4601  2.8764  1.4601  0.0000  0.0000  22.418  5.9902 ?       ?      0.000000       5.990208 
1 1 1 0 2  42  o 44.932  3.7083 11.011  1.7618  11.011  1.7618  0.0000  0.0000  44.932  3.7083 ?       ?      0.000000       3.708274 
1 1 1 0 2  43  o 11.708  5.2052 -0.4112 1.3048  -0.4112 1.3048  0.0000  0.0000  11.708  5.2052 ?       ?      0.000000       5.205150 
1 1 1 0 2  44  o 16.076  6.5853 0.6534  1.8004  0.6534  1.8004  0.0000  0.0000  16.076  6.5853 ?       ?      0.000000       6.585333 
1 1 1 0 2  45  o 17.777  7.6478 0.2544  2.6201  0.2544  2.6201  0.0000  0.0000  17.777  7.6478 ?       ?      0.000000       7.647828 
1 1 1 0 3  -45 o 22.511  8.7169 2.3855  2.9839  0.0000  0.0000  2.3855  2.9839  ?       ?      22.511  8.7169 0.000000       8.716928 
1 1 1 0 3  -44 o 63.890  5.0531 22.697  3.4163  0.0000  0.0000  22.697  3.4163  ?       ?      63.890  5.0531 0.000000       5.053051 
1 1 1 0 3  -43 o 58.566  5.1179 19.039  3.1658  0.0000  0.0000  19.039  3.1658  ?       ?      58.566  5.1179 0.000000       5.117878 
1 1 1 0 3  -42 o 59.745  5.1435 19.765  3.2466  0.0000  0.0000  19.765  3.2466  ?       ?      59.745  5.1435 0.000000       5.143496 
1 1 1 0 3  -41 o 62.492  5.2840 21.588  3.4900  0.0000  0.0000  21.588  3.4900  ?       ?      62.492  5.2840 0.000000       5.284043 
1 1 1 0 3  -40 o 64.010  8.4029 23.586  5.5999  0.0000  0.0000  23.586  5.5999  ?       ?      64.010  8.4029 0.000000       8.402880 
1 1 1 0 3  -39 o 33.493  7.2744 6.4472  2.5250  0.0000  0.0000  6.4472  2.5250  ?       ?      33.493  7.2744 0.000000       7.274426 
1 1 1 0 3  -38 o 74.445  5.2976 30.222  4.1802  0.0000  0.0000  30.222  4.1802  ?       ?      74.445  5.2976 0.000000       5.297579 
1 1 1 0 3  -37 o 225.300 6.7969 276.956 16.338  0.0000  0.0000  276.956 16.338  ?       ?      225.300 6.7969 0.000000       6.796910 
1 1 1 0 3  -36 o 125.965 7.2562 86.673  9.7104  0.0000  0.0000  86.673  9.7104  ?       ?      125.965 7.2562 0.000000       7.256158 
1 1 1 0 3  -35 o 20.138  4.6437 2.2650  0.9773  0.0000  0.0000  2.2650  0.9773  ?       ?      20.138  4.6437 0.000000       4.643694 
1 1 1 0 3  -34 o 216.817 9.2335 256.625 21.359  0.0000  0.0000  256.625 21.359  ?       ?      216.817 9.2335 0.000000       9.233549 
1 1 1 0 3  -33 o 76.142  5.2739 31.278  4.2579  0.0000  0.0000  31.278  4.2579  ?       ?      76.142  5.2739 0.000000       5.273870 
1 1 1 0 3  -32 o 115.056 3.6840 70.824  4.5223  0.0000  0.0000  70.824  4.5223  ?       ?      115.056 3.6840 0.000000       3.684032 
1 1 1 0 3  -31 o 104.911 3.5653 58.865  3.9906  0.0000  0.0000  58.865  3.9906  ?       ?      104.911 3.5653 0.000000       3.565272 
1 1 1 0 3  -30 o 14.001  4.6745 0.9880  0.8194  0.0000  0.0000  0.9880  0.8194  ?       ?      14.001  4.6745 0.000000       4.674473 
1 1 1 0 3  -29 o 75.249  7.7576 30.848  6.1387  0.0000  0.0000  30.848  6.1387  ?       ?      75.249  7.7576 0.000000       7.757559 
1 1 1 0 3  -28 o 42.450  7.4830 9.9825  3.2652  6.8134  5.2677  11.960  4.1610  36.017  11.844 46.319  8.7405 -10.30177      14.71985 
1 1 1 0 3  -27 o 55.814  3.3955 16.709  2.0123  13.897  5.7348  17.104  2.1490  49.626  11.108 56.454  3.5865 -6.828018      11.67290 
1 1 1 0 3  -26 o 160.906 3.7055 138.377 6.3613  150.965 14.282  135.262 7.1049  167.486 7.9927 159.043 4.1872 8.443649       9.023098 
1 1 1 0 3  -25 o 191.462 4.0516 195.948 8.2762  219.463 18.045  189.684 9.3135  201.957 8.3747 188.318 4.6355 13.63934       9.572063 
1 1 1 0 3  -24 o 211.041 4.3908 238.087 9.8864  239.742 21.107  237.622 11.190  210.990 9.3766 210.772 4.9760 0.2182770      10.61511 
1 1 1 0 3  -23 o 64.241  5.5306 22.239  3.7536  24.784  5.6636  20.245  5.0126  67.495  8.0221 60.930  7.8966 6.564701       11.25661 
1 1 1 0 3  -22 o 205.168 4.1032 224.838 8.9817  238.303 13.498  214.140 12.032  211.069 5.9941 200.114 5.6356 10.95508       8.227305 
1 1 1 0 3  -21 o 24.489  7.1810 3.2618  1.9979  3.6079  2.5660  2.7288  3.1839  26.142  8.2383 25.094  9.1525 1.048418       12.31409 
1 1 1 0 3  -20 o 174.380 3.6292 162.322 6.7520  178.528 10.351  150.319 8.9081  182.808 5.3072 167.759 4.9771 15.04855       7.275843 
1 1 1 0 3  -19 o 64.860  4.3005 22.558  2.9590  22.786  3.5827  22.068  5.2484  65.112  5.2008 63.751  7.8845 1.360222       9.445344 
1 1 1 0 3  -18 o 135.792 3.8740 98.422  5.6126  87.704  11.164  102.047 6.4927  127.795 8.2319 138.259 4.4016 -10.46411      9.334824 
1 1 1 0 3  -17 o 59.077  4.2190 18.724  2.6418  18.226  3.1584  19.884  4.8198  58.200  5.1394 60.516  7.6350 -2.316250      9.203611 
1 1 1 0 3  -16 o 658.125 10.788 2319.02 75.751  2311.45 107.726 2326.43 106.539 655.806 15.396 657.997 15.176 -2.190369      21.61864 
1 1 1 0 3  -15 o 57.952  4.5272 18.036  2.7769  15.786  3.5286  21.697  4.5006  54.006  6.2388 63.371  6.7609 -9.364891      9.199582 
1 1 1 0 3  -14 o 185.993 8.2473 184.966 16.366  0.0000  0.0000  184.966 16.366  ?       ?      185.993 8.2473 0.000000       8.247341 
1 1 1 0 3  -13 o 560.694 13.646 1689.41 81.629  1724.42 115.740 1654.75 115.144 564.447 19.219 552.801 19.523 11.64612       27.39580 
1 1 1 0 3  -12 o 368.419 8.8882 727.197 34.936  727.197 34.936  0.0000  0.0000  368.419 8.8882 ?       ?      0.000000       8.888162 
1 1 1 0 3  -11 o 25.486  3.8599 3.5468  1.0167  2.9871  1.0856  7.5397  2.8995  23.248  4.5398 36.846  7.6270 -13.59833      8.875819 
1 1 1 0 3  -10 f 491.653 12.206 1305.81 64.027  1230.55 90.714  1380.52 90.381  473.845 17.944 502.680 16.852 -28.83447      24.61674 
1 1 1 0 3  -9  o 86.429  3.1538 39.883  2.9082  40.498  3.3619  38.054  5.7966  87.082  3.6185 84.057  6.5145 3.024513       7.451978 
1 1 1 0 3  -8  o 86.135  3.2447 39.609  2.9818  39.574  3.4820  39.704  5.7741  86.085  3.7912 85.911  6.3444 0.1732101      7.390860 
1 1 1 0 3  -7  o 164.987 5.3978 145.458 9.5015  155.894 13.508  135.239 13.367  170.674 7.4184 158.932 7.8832 11.74146       10.82485 
1 1 1 0 3  -6  o 48.356  3.1147 12.531  1.5984  11.951  3.3200  12.705  1.8236  46.791  6.8537 48.661  3.5367 -1.869926      7.712403 
1 1 1 0 3  -5  f 255.640 6.6511 349.210 18.140  358.472 26.859  341.441 24.599  258.758 9.7289 252.591 9.1279 6.167038       13.34058 
1 1 1 0 3  -4  o 763.070 19.178 3144.78 156.129 2814.16 222.035 3468.14 219.585 716.168 29.059 797.379 25.812 -81.21088      38.86725 
1 1 1 0 3  -3  o 178.158 4.1075 169.410 7.8074  176.654 9.8161  156.938 12.881  181.902 5.0580 171.386 7.0444 10.51636       8.672152 
1 1 1 0 3  -2  o 27.681  2.5000 4.1216  0.7303  5.0851  1.0443  3.1993  1.0218  30.699  3.2373 24.147  4.1136 6.552210       5.234680 
1 1 1 0 3  -1  o 552.150 9.2360 1630.36 54.408  1627.75 76.963  1632.96 76.927  551.022 13.092 551.909 13.064 -0.8865967     18.49495 
1 1 1 0 3  0   o 160.422 3.3669 137.330 5.7626  135.138 8.1495  139.522 8.1496  159.110 4.8008 161.672 4.7247 -2.561737      6.735765 
1 1 1 0 3  1   o 525.162 9.0264 1474.71 50.575  1491.80 71.526  1457.63 71.521  527.585 12.707 521.479 12.855 6.106323       18.07544 
1 1 1 0 3  2   o 412.122 7.1267 907.430 31.336  894.128 44.333  920.711 44.298  408.766 10.166 414.817 10.009 -6.051636      14.26618 
1 1 1 0 3  3   o 597.369 10.197 1909.89 64.989  1874.25 91.940  1945.47 91.877  590.756 14.587 601.952 14.306 -11.19592      20.43155 
1 1 1 0 3  4   o 317.195 5.6961 537.309 19.276  560.950 27.294  513.781 27.228  323.935 7.8974 309.988 8.2329 13.94678       11.40829 
1 1 1 0 3  5   o 232.870 4.3570 289.492 10.825  290.624 15.348  288.371 15.269  233.240 6.1678 232.334 6.1601 0.9053955      8.717102 
1 1 1 0 3  6   o 642.410 10.793 2212.93 73.974  2175.55 104.682 2250.21 104.549 635.246 15.446 646.177 15.165 -10.93036      21.64590 
1 1 1 0 3  7   o 16.945  2.9290 1.5765  0.5104  1.8673  0.7229  1.2875  0.7207  18.362  3.8146 15.309  4.2578 3.052980       5.716639 
1 1 1 0 3  8   o 69.819  3.2997 26.025  2.4579  0.0000  0.0000  26.025  2.4579  ?       ?      69.819  3.2997 0.000000       3.299657 
1 1 1 0 3  9   o 265.699 5.5338 377.585 15.687  395.900 27.525  368.774 19.091  271.375 9.5066 262.403 6.8192 8.971558       11.69948 
1 1 1 0 3  10  o 298.950 7.6089 479.098 24.269  461.576 34.065  497.157 34.583  292.676 10.909 303.814 10.669 -11.13748      15.25924 
1 1 1 0 3  11  o 215.160 4.1648 247.254 9.5606  245.017 13.903  249.261 13.168  214.038 6.0883 215.917 5.7164 -1.878708      8.351278 
1 1 1 0 3  12  o 627.688 21.453 2154.71 143.665 2154.71 143.665 0.0000  0.0000  627.688 21.453 ?       ?      0.000000       21.45268 
1 1 1 0 3  13  o 146.072 3.3459 113.873 5.2143  115.886 5.9592  107.297 10.771  147.348 3.7907 141.499 7.1582 5.849564       8.099921 
1 1 1 0 3  14  o 385.398 6.8081 793.592 27.993  808.748 32.239  747.152 56.434  388.969 7.7687 372.973 14.182 15.99518       16.17039 
1 1 1 0 3  15  f 30.203  3.0053 4.9160  0.9556  5.1081  1.0268  3.6746  2.6104  30.776  3.1727 26.404  8.3075 4.372583       8.892753 
1 1 1 0 3  16  o 107.614 2.9016 61.794  3.3315  59.732  3.7287  69.951  7.4174  105.799 3.3033 114.282 6.1055 -8.482346      6.941851 
1 1 1 0 3  17  o 184.650 3.8355 181.973 7.5561  175.740 8.5861  203.376 15.911  181.445 4.4354 195.063 7.6451 -13.61823      8.838591 
1 1 1 0 3  18  o 871.698 14.772 4087.01 137.386 4067.15 158.458 4147.15 275.721 868.365 17.104 867.231 29.800 1.133545       34.35912 
1 1 1 0 3  19  o 637.462 9.8011 2176.74 66.658  2164.59 74.447  2225.89 149.696 635.344 10.983 639.322 21.947 -3.978943      24.54125 
1 1 1 0 3  20  o 262.769 4.5327 368.719 12.707  366.066 14.124  379.992 29.114  261.788 5.0568 266.183 10.252 -4.394714      11.43096 
1 1 1 0 3  21  o 138.875 3.0548 102.941 4.5262  102.224 4.9743  106.396 10.912  138.381 3.3692 140.809 7.2885 -2.427719      8.029609 
1 1 1 0 3  22  o 81.490  2.6645 35.443  2.3166  34.723  2.5060  39.675  6.0737  80.653  2.9124 85.838  6.6848 -5.184685      7.291680 
1 1 1 0 3  23  o 198.404 4.9245 210.457 10.424  210.457 10.424  0.0000  0.0000  198.404 4.9245 ?       ?      0.000000       4.924547 
1 1 1 0 3  24  o 118.203 3.2271 74.618  4.0697  74.618  4.0697  0.0000  0.0000  118.203 3.2271 ?       ?      0.000000       3.227104 
1 1 1 0 3  25  o 312.990 5.7332 524.706 19.145  524.706 19.145  0.0000  0.0000  312.990 5.7332 ?       ?      0.000000       5.733182 
1 1 1 0 3  26  o 112.302 3.4017 67.385  4.0757  66.257  4.6068  71.448  8.7437  111.331 3.8784 115.106 7.1554 -3.774323      8.138886 
1 1 1 0 3  27  o 76.542  4.5516 31.462  3.7002  33.930  4.7075  27.473  5.9855  79.368  5.5951 70.971  8.0471 8.396973       9.801073 
1 1 1 0 3  28  o 214.133 6.1997 246.180 14.164  230.918 18.988  265.324 21.266  206.775 8.6070 221.519 8.9982 -14.74342      12.45179 
1 1 1 0 3  29  o 146.566 3.1001 114.793 4.8477  110.078 5.2643  141.095 12.434  143.496 3.4386 161.875 7.1998 -18.37918      7.978776 
1 1 1 0 3  30  o 71.478  2.9060 27.299  2.2161  25.642  2.3936  37.245  5.8640  69.261  3.2392 82.940  6.6836 -13.67853      7.427188 
1 1 1 0 3  31  o 152.415 4.3253 124.393 7.0334  124.393 7.0334  0.0000  0.0000  152.415 4.3253 ?       ?      0.000000       4.325253 
1 1 1 0 3  32  o 25.177  6.7209 3.5331  1.8391  3.0281  2.0098  6.1330  4.5603  23.680  7.2634 33.934  11.013 -10.25441      13.19277 
1 1 1 0 3  33  o 16.908  4.8277 1.5700  0.9140  1.4310  0.9338  4.7454  4.4640  16.293  4.9415 31.078  10.894 -14.78518      11.96266 
1 1 1 0 3  34  o 37.542  4.9694 7.6984  1.9415  7.6984  1.9415  0.0000  0.0000  37.542  4.9694 ?       ?      0.000000       4.969416 
1 1 1 0 3  35  o 22.749  4.5424 2.8765  1.0639  2.8765  1.0639  0.0000  0.0000  22.749  4.5424 ?       ?      0.000000       4.542430 
1 1 1 0 3  36  o 20.417  5.9322 2.3001  1.3691  2.3001  1.3691  0.0000  0.0000  20.417  5.9322 ?       ?      0.000000       5.932201 
1 1 1 0 3  37  o 22.429  4.8761 2.8182  1.1335  2.8182  1.1335  0.0000  0.0000  22.429  4.8761 ?       ?      0.000000       4.876055 
1 1 1 0 3  38  o 35.233  9.0233 7.2127  3.4067  7.2127  3.4067  0.0000  0.0000  35.233  9.0233 ?       ?      0.000000       9.023284 
1 1 1 0 3  39  o 122.210 4.9230 81.153  6.4189  81.153  6.4189  0.0000  0.0000  122.210 4.9230 ?       ?      0.000000       4.923015 
1 1 1 0 3  40  o 129.956 6.5737 93.881  9.0848  93.881  9.0848  0.0000  0.0000  129.956 6.5737 ?       ?      0.000000       6.573666 
1 1 1 0 3  41  o 42.002  5.6344 9.8815  2.4612  9.8815  2.4612  0.0000  0.0000  42.002  5.6344 ?       ?      0.000000       5.634383 
1 1 1 0 3  42  o 30.235  6.8279 5.3275  2.1505  5.3275  2.1505  0.0000  0.0000  30.235  6.8279 ?       ?      0.000000       6.827941 
1 1 1 0 3  43  o 19.693  7.1305 1.9182  1.9275  1.9182  1.9275  0.0000  0.0000  19.693  7.1305 ?       ?      0.000000       7.130523 
1 1 1 0 3  44  o 82.818  7.9089 40.131  6.9032  40.131  6.9032  0.0000  0.0000  82.818  7.9089 ?       ?      0.000000       7.908914 
1 1 1 0 3  45  o 39.722  10.115 10.190  4.2981  10.190  4.2981  0.0000  0.0000  39.722  10.115 ?       ?      0.000000       10.11491 
1 1 1 0 4  -44 o 27.025  9.2016 4.2866  3.1758  0.0000  0.0000  4.2866  3.1758  ?       ?      27.025  9.2016 0.000000       9.201581 
1 1 1 0 4  -43 o 40.043  4.9889 8.9573  2.0851  0.0000  0.0000  8.9573  2.0851  ?       ?      40.043  4.9889 0.000000       4.988927 
1 1 1 0 4  -42 o 19.723  8.3797 0.5278  3.0754  0.0000  0.0000  0.5278  3.0754  ?       ?      19.723  8.3797 0.000000       8.379741 
1 1 1 0 4  -41 o 23.870  8.6935 2.8822  2.8711  0.0000  0.0000  2.8822  2.8711  ?       ?      23.870  8.6935 0.000000       8.693471 
1 1 1 0 4  -40 o 55.222  7.5942 17.442  4.3559  0.0000  0.0000  17.442  4.3559  ?       ?      55.222  7.5942 0.000000       7.594199 
1 1 1 0 4  -39 o 40.610  8.8093 9.6711  3.7070  0.0000  0.0000  9.6711  3.7070  ?       ?      40.610  8.8093 0.000000       8.809313 
1 1 1 0 4  -38 o 91.705  7.8747 47.032  7.6298  0.0000  0.0000  47.032  7.6298  ?       ?      91.705  7.8747 0.000000       7.874691 
1 1 1 0 4  -37 o 20.185  7.6753 1.6322  2.2849  0.0000  0.0000  1.6322  2.2849  ?       ?      20.185  7.6753 0.000000       7.675314 
1 1 1 0 4  -36 o 92.282  5.8299 46.265  5.7104  0.0000  0.0000  46.265  5.7104  ?       ?      92.282  5.8299 0.000000       5.829940 
1 1 1 0 4  -35 o 181.794 6.3001 178.758 12.219  0.0000  0.0000  178.758 12.219  ?       ?      181.794 6.3001 0.000000       6.300103 
1 1 1 0 4  -34 o 47.185  7.8043 12.391  3.7915  0.0000  0.0000  12.391  3.7915  ?       ?      47.185  7.8043 0.000000       7.804289 
1 1 1 0 4  -33 o 132.908 5.5031 94.950  7.8034  0.0000  0.0000  94.950  7.8034  ?       ?      132.908 5.5031 0.000000       5.503146 
1 1 1 0 4  -32 o 216.851 9.7305 256.194 22.512  0.0000  0.0000  256.194 22.512  ?       ?      216.851 9.7305 0.000000       9.730512 
1 1 1 0 4  -31 o 114.826 5.3433 70.756  6.5460  0.0000  0.0000  70.756  6.5460  ?       ?      114.826 5.3433 0.000000       5.343296 
1 1 1 0 4  -30 o 69.822  4.6432 26.232  3.4391  22.971  6.2910  27.621  4.1072  64.409  9.4344 71.547  5.4208 -7.137383      10.88087 
1 1 1 0 4  -29 f 113.393 4.3717 68.838  5.2888  69.073  9.5856  68.735  6.3414  112.837 8.0145 113.219 5.2498 -0.3823090     9.580867 
1 1 1 0 4  -28 o 18.408  7.3019 0.9706  2.1368  -1.3997 4.8057  1.5546  2.3855  22.790  10.067 20.490  7.8302 2.300621       12.75398 
1 1 1 0 4  -27 o 22.626  7.3666 2.6575  2.0397  -2.7114 3.4313  5.5912  2.5365  17.292  7.9791 31.602  7.6132 -14.30994      11.02841 
1 1 1 0 4  -26 o 126.382 5.2741 85.553  7.1115  89.789  10.404  81.839  9.7427  128.974 7.5946 123.140 7.4509 5.833679       10.63924 
1 1 1 0 4  -25 o 130.435 5.3633 91.103  7.4637  83.019  10.902  98.233  10.240  123.919 8.2940 135.063 7.1312 -11.14455      10.93817 
1 1 1 0 4  -24 o 17.938  7.9360 -0.9866 2.9976  -0.9866 2.9976  0.0000  0.0000  17.938  7.9360 ?       ?      0.000000       7.936036 
1 1 1 0 4  -23 o 67.110  8.6657 24.602  6.0597  24.602  6.0597  0.0000  0.0000  67.110  8.6657 ?       ?      0.000000       8.665732 
1 1 1 0 4  -22 o 26.067  7.3710 3.7354  2.1414  3.7354  2.1414  0.0000  0.0000  26.067  7.3710 ?       ?      0.000000       7.371007 
1 1 1 0 4  -21 o 158.739 5.7153 134.729 9.6794  133.031 14.187  136.208 13.240  157.292 8.4853 159.451 7.7826 -2.159195      11.51384 
1 1 1 0 4  -20 o 80.676  5.6399 34.953  4.8239  29.264  7.2006  39.586  6.4976  73.284  9.4281 85.720  7.1706 -12.43592      11.84507 
1 1 1 0 4  -19 o 476.433 9.5501 1216.23 48.544  1219.14 59.548  1210.48 83.814  476.473 11.714 473.202 16.601 3.270782       20.31812 
1 1 1 0 4  -18 o 183.880 4.7603 180.540 9.3388  176.063 11.405  189.651 16.269  181.540 5.8884 188.293 8.0984 -6.753754      10.01287 
1 1 1 0 4  -17 o 274.614 6.0200 402.828 17.638  384.889 21.559  439.139 30.672  268.328 7.5306 286.383 10.039 -18.05505      12.54922 
1 1 1 0 4  -16 o 554.784 10.554 1648.00 62.471  1588.55 76.412  1767.82 108.487 544.127 13.162 572.660 17.756 -28.53314      22.10302 
1 1 1 0 4  -15 f 438.979 10.408 1031.50 48.744  933.842 67.916  1135.24 69.999  416.863 15.271 459.835 14.268 -42.97183      20.89898 
1 1 1 0 4  -14 o 326.273 6.4881 568.643 22.585  548.844 27.439  610.240 39.772  320.429 8.0261 337.568 11.043 -17.13843      13.65162 
1 1 1 0 4  -13 o 272.030 7.1375 395.448 20.715  395.448 20.715  0.0000  0.0000  272.030 7.1375 ?       ?      0.000000       7.137478 
1 1 1 0 4  -12 o 100.407 3.3920 53.804  3.6336  53.920  4.2226  53.473  7.1330  100.507 3.9379 99.804  6.7383 0.7030182      7.804598 
1 1 1 0 4  -11 o 107.120 3.9228 61.262  4.4832  54.203  5.5209  74.930  7.6821  100.598 5.1613 118.244 6.1103 -17.64538      7.998458 
1 1 1 0 4  -10 o 242.311 6.3387 314.056 16.387  295.080 22.153  336.987 24.352  234.579 8.8516 250.645 9.1066 -16.06647      12.69965 
1 1 1 0 4  -9  o 214.269 5.9999 245.637 13.716  0.0000  0.0000  245.637 13.716  ?       ?      214.269 5.9999 0.000000       5.999918 
1 1 1 0 4  -8  o 257.789 5.6010 355.482 15.405  361.026 27.596  352.972 18.567  259.017 9.9861 256.713 6.7791 2.303802       12.06970 
1 1 1 0 4  -7  o 98.188  3.2561 51.475  3.4110  66.816  6.8907  46.496  3.9257  111.610 5.8068 93.299  3.9438 18.31072       7.019421 
1 1 1 0 4  -6  o 142.099 3.9362 107.835 5.9676  92.681  11.183  113.867 7.0561  131.264 8.0241 145.993 4.5301 -14.72910      9.214587 
1 1 1 0 4  -5  o 75.723  3.0974 30.606  2.5023  29.357  5.0933  31.003  2.8729  73.799  6.5365 76.206  3.5336 -2.407372      7.430475 
1 1 1 0 4  -4  o 276.527 5.0771 408.462 14.979  401.559 21.244  415.288 21.123  273.987 7.2674 278.649 7.1052 -4.661316      10.16364 
1 1 1 0 4  -3  o 250.748 4.7024 335.734 12.580  359.292 17.858  312.525 17.725  259.284 6.4554 241.792 6.8709 17.49246       9.427728 
1 1 1 0 4  -2  o 170.015 3.5200 154.274 6.3849  152.682 9.0724  155.837 8.9876  169.089 5.0290 170.831 4.9312 -1.741211      7.043233 
1 1 1 0 4  -1  o 190.284 3.7368 193.260 7.5863  184.732 10.751  201.715 10.706  185.981 5.4184 194.352 5.1631 -8.371094      7.484438 
1 1 1 0 4  0   o 62.027  2.5916 20.529  1.7151  21.402  2.2017  19.182  2.7351  63.242  3.2743 59.789  4.3167 3.452961       5.418064 
1 1 1 0 4  1   o 420.774 8.2983 947.089 37.253  973.204 45.867  896.468 63.858  426.255 10.086 408.183 14.664 18.07291       17.79719 
1 1 1 0 4  2   o 31.990  2.7462 5.5013  0.9282  5.9387  1.2077  4.8701  1.4508  33.177  3.4630 29.838  4.7140 3.339165       5.849298 
1 1 1 0 4  3   o 229.529 4.9942 281.352 12.230  271.601 15.159  299.531 20.698  225.443 6.3026 236.607 8.1994 -11.16405      10.34176 
1 1 1 0 4  4   o 400.116 6.8885 856.127 29.406  877.206 41.622  835.120 41.551  404.533 9.6436 394.665 9.8680 9.868378       13.79771 
1 1 1 0 4  5   o 165.809 3.4212 146.766 6.0522  146.580 8.5773  146.951 8.5410  165.644 4.8535 165.855 4.8268 -0.2109070     6.845004 
1 1 1 0 4  6   o 384.150 6.5218 789.632 26.730  783.451 37.857  795.776 37.746  382.045 9.2878 385.064 9.1878 -3.018921      13.06442 
1 1 1 0 4  7   o 118.977 3.1986 75.577  4.0602  69.214  6.7513  79.182  5.0818  113.760 5.5625 121.756 3.9121 -7.995834      6.800412 
1 1 1 0 4  8   o 295.554 5.2610 467.115 16.589  498.327 23.550  436.374 23.372  304.939 7.2387 285.272 7.6793 19.66620       10.55321 
1 1 1 0 4  9   o 168.540 3.4443 151.678 6.1934  159.895 8.8431  143.767 8.6769  172.966 4.7920 164.000 4.9590 8.966064       6.896022 
1 1 1 0 4  10  o 165.509 4.0200 146.288 7.0985  133.317 12.813  152.032 8.5267  157.782 7.6114 168.692 4.7377 -10.91034      8.965384 
1 1 1 0 4  11  o 180.085 3.6083 173.119 6.9328  173.372 9.9233  172.878 9.6898  180.151 5.1629 179.900 5.0484 0.2509613      7.220970 
1 1 1 0 4  12  o 56.641  2.6072 17.119  1.5755  17.075  2.1107  17.174  2.3676  56.452  3.5221 56.586  3.9465 -0.1334839     5.289600 
1 1 1 0 4  13  o 823.878 13.818 3644.73 121.460 3576.87 171.822 3712.51 171.719 813.380 19.800 828.870 19.418 -15.49011      27.73258 
1 1 1 0 4  14  o 226.720 3.9748 274.342 9.6145  265.515 12.581  286.734 14.907  223.000 5.2880 231.708 6.0299 -8.708450      8.020191 
1 1 1 0 4  15  o 323.765 5.8214 559.784 20.109  568.556 23.211  533.388 40.262  326.238 6.6686 315.496 11.961 10.74191       13.69458 
1 1 1 0 4  16  o 8.6500  3.8715 -0.3374 0.7348  -0.1867 0.8076  -1.0623 1.7714  9.5614  4.1782 13.008  5.8996 -3.446885      7.229304 
1 1 1 0 4  17  o 351.398 6.2910 659.670 23.585  677.284 27.177  605.923 47.473  355.982 7.1555 335.938 13.245 20.04379       15.05459 
1 1 1 0 4  18  o 314.786 6.5269 529.542 21.920  529.542 21.920  0.0000  0.0000  314.786 6.5269 ?       ?      0.000000       6.526861 
1 1 1 0 4  19  o 59.770  3.4600 19.132  2.1969  19.132  2.1969  0.0000  0.0000  59.770  3.4600 ?       ?      0.000000       3.460009 
1 1 1 0 4  20  o 151.359 4.0024 122.324 6.4632  122.324 6.4632  0.0000  0.0000  151.359 4.0024 ?       ?      0.000000       4.002351 
1 1 1 0 4  21  o 209.352 4.8651 234.192 10.867  234.192 10.867  0.0000  0.0000  209.352 4.8651 ?       ?      0.000000       4.865086 
1 1 1 0 4  22  o 336.264 8.3469 606.781 29.945  563.102 41.286  655.268 43.499  322.924 11.983 348.448 11.701 -25.52466      16.74841 
1 1 1 0 4  23  o 76.507  3.2292 31.258  2.6358  31.901  2.9828  28.964  5.6307  77.280  3.6177 73.126  7.3153 4.153473       8.160926 
1 1 1 0 4  24  f 215.660 4.2112 248.622 9.6895  244.510 11.031  262.512 20.276  213.798 4.8358 220.874 8.6042 -7.075165      9.869982 
1 1 1 0 4  25  o 346.286 8.1966 645.360 30.282  645.360 30.282  0.0000  0.0000  346.286 8.1966 ?       ?      0.000000       8.196551 
1 1 1 0 4  26  o 162.085 3.8815 140.456 6.7122  134.567 7.6346  160.504 14.087  158.589 4.5122 172.719 7.6443 -14.13002      8.876682 
1 1 1 0 4  27  o 297.541 6.4882 475.475 20.597  473.593 24.992  479.459 36.364  296.469 7.9013 296.655 11.489 -0.1862488     13.94396 
1 1 1 0 4  28  o 193.202 4.8841 199.954 10.067  196.469 12.083  207.865 18.206  191.324 5.9194 196.100 8.7018 -4.776581      10.52430 
1 1 1 0 4  29  o 162.169 4.5069 140.829 7.7978  141.117 9.3032  140.149 14.298  162.204 5.3758 160.822 8.3617 1.382401       9.940665 
1 1 1 0 4  30  o 209.773 5.1618 235.988 11.553  231.099 13.839  247.226 20.982  207.332 6.2563 213.483 9.2120 -6.150620      11.13564 
1 1 1 0 4  31  f 102.128 4.7347 55.900  5.1589  55.900  5.1589  0.0000  0.0000  102.128 4.7347 ?       ?      0.000000       4.734679 
1 1 1 0 4  32  o 200.644 5.9788 216.484 12.799  208.107 16.897  227.758 19.603  196.080 8.0772 204.783 8.9721 -8.702789      12.07225 
1 1 1 0 4  33  o 85.687  3.9832 39.324  3.6415  38.056  4.1985  43.175  7.3164  84.100  4.6979 88.963  7.7868 -4.862595      9.094265 
1 1 1 0 4  34  o 156.557 4.5385 131.540 7.5808  130.323 8.9779  134.564 14.150  155.636 5.4068 156.961 8.4812 -1.325760      10.05806 
1 1 1 0 4  35  o 17.430  6.7699 1.0456  1.8040  0.9613  2.0891  1.2927  3.5770  18.149  7.2134 22.992  9.3343 -4.842976      11.79675 
1 1 1 0 4  36  o 59.438  4.0181 19.061  2.5331  17.566  2.9184  23.629  5.1006  56.896  4.8541 65.391  7.4437 -8.495426      8.886572 
1 1 1 0 4  37  o 87.466  3.9514 41.155  3.6874  42.877  4.2578  35.986  7.3749  89.058  4.4956 80.065  8.7774 8.993004       9.861681 
1 1 1 0 4  38  o 89.616  4.4532 43.414  4.2578  43.414  4.2578  0.0000  0.0000  89.616  4.4532 ?       ?      0.000000       4.453223 
1 1 1 0 4  39  o 36.166  5.5982 7.3112  2.0903  7.3112  2.0903  0.0000  0.0000  36.166  5.5982 ?       ?      0.000000       5.598227 
1 1 1 0 4  40  o 21.035  7.3317 2.2783  2.0204  2.2783  2.0204  0.0000  0.0000  21.035  7.3317 ?       ?      0.000000       7.331738 
1 1 1 0 4  41  o 20.200  8.6562 0.3446  3.3331  0.3446  3.3331  0.0000  0.0000  20.200  8.6562 ?       ?      0.000000       8.656224 
1 1 1 0 4  42  o 42.500  5.5907 10.151  2.4735  10.151  2.4735  0.0000  0.0000  42.500  5.5907 ?       ?      0.000000       5.590671 
1 1 1 0 4  43  o 91.697  4.6460 46.249  4.5304  46.249  4.5304  0.0000  0.0000  91.697  4.6460 ?       ?      0.000000       4.646018 
1 1 1 0 4  44  o 29.656  10.288 5.3064  3.9755  5.3064  3.9755  0.0000  0.0000  29.656  10.288 ?       ?      0.000000       10.28754 
1 1 1 0 5  -44 o 19.530  8.1933 0.8791  2.8806  0.0000  0.0000  0.8791  2.8806  ?       ?      19.530  8.1933 0.000000       8.193345 
1 1 1 0 5  -43 o 76.611  3.8216 31.951  3.1237  0.0000  0.0000  31.951  3.1237  ?       ?      76.611  3.8216 0.000000       3.821604 
1 1 1 0 5  -42 o 18.094  6.8705 1.4121  1.8292  0.0000  0.0000  1.4121  1.8292  ?       ?      18.094  6.8705 0.000000       6.870514 
1 1 1 0 5  -41 o 28.532  6.8358 4.7491  2.0536  0.0000  0.0000  4.7491  2.0536  ?       ?      28.532  6.8358 0.000000       6.835841 
1 1 1 0 5  -40 o 52.515  5.4771 15.320  3.0236  0.0000  0.0000  15.320  3.0236  ?       ?      52.515  5.4771 0.000000       5.477111 
1 1 1 0 5  -39 o 132.739 5.3439 96.400  7.5679  0.0000  0.0000  96.400  7.5679  ?       ?      132.739 5.3439 0.000000       5.343855 
1 1 1 0 5  -38 o 105.060 11.339 65.036  12.509  0.0000  0.0000  65.036  12.509  ?       ?      105.060 11.339 0.000000       11.33940 
1 1 1 0 5  -37 o 24.014  8.9180 2.6011  3.0453  0.0000  0.0000  2.6011  3.0453  ?       ?      24.014  8.9180 0.000000       8.917997 
1 1 1 0 5  -36 o 24.335  9.4566 2.2069  3.5213  0.0000  0.0000  2.2069  3.5213  ?       ?      24.335  9.4566 0.000000       9.456643 
1 1 1 0 5  -35 o 158.705 8.0231 138.051 13.541  0.0000  0.0000  138.051 13.541  ?       ?      158.705 8.0231 0.000000       8.023132 
1 1 1 0 5  -34 o 115.326 7.3592 72.464  9.0077  0.0000  0.0000  72.464  9.0077  ?       ?      115.326 7.3592 0.000000       7.359211 
1 1 1 0 5  -33 o 58.621  6.4035 18.750  3.9398  16.456  6.1602  20.337  5.1250  53.722  11.114 60.692  8.1182 -6.970482      13.76353 
1 1 1 0 5  -32 o 38.945  7.6462 8.4796  3.0637  11.110  5.1641  7.0510  3.8058  44.152  11.002 35.402  9.7608 8.749439       14.70810 
1 1 1 0 5  -31 o 19.179  8.1226 0.1401  2.8745  5.7279  4.4591  -3.8333 3.7601  33.022  10.899 17.230  8.0838 15.79133       13.56952 
1 1 1 0 5  -30 o 71.338  5.7478 27.506  4.3376  24.524  6.2752  30.234  6.0024  66.664  9.0574 74.455  7.6658 -7.791687      11.86599 
1 1 1 0 5  -29 o 41.334  7.9479 9.5286  3.3777  6.3458  5.2938  11.714  4.3866  35.126  11.880 45.675  9.3174 -10.54852      15.09832 
1 1 1 0 5  -28 o 27.480  9.3102 3.8099  3.2511  0.0000  0.0000  3.8099  3.2511  ?       ?      27.480  9.3102 0.000000       9.310224 
1 1 1 0 5  -27 o 76.777  7.4458 32.033  6.0224  0.0000  0.0000  32.033  6.0224  ?       ?      76.777  7.4458 0.000000       7.445811 
1 1 1 0 5  -26 o 352.369 13.138 680.372 49.392  0.0000  0.0000  680.372 49.392  ?       ?      352.369 13.138 0.000000       13.13814 
1 1 1 0 5  -25 o 131.103 5.3984 92.072  7.5510  89.709  11.296  93.980  10.153  128.794 8.2643 132.044 7.2342 -3.249451      10.98325 
1 1 1 0 5  -24 o 202.546 6.3249 219.975 13.668  221.268 19.872  218.814 18.828  202.564 9.1953 201.538 8.7565 1.025314       12.69764 
1 1 1 0 5  -23 o 166.937 5.7780 149.230 10.291  173.759 15.164  128.290 14.011  179.837 7.9034 154.203 8.5499 25.63457       11.64321 
1 1 1 0 5  -22 o 457.358 11.681 1130.91 56.999  1010.25 81.105  1248.66 80.122  428.562 17.738 478.012 15.711 -49.44958      23.69523 
1 1 1 0 5  -21 f 251.458 5.7475 338.232 15.419  330.951 18.924  352.615 26.599  248.554 7.1360 256.097 9.7349 -7.543564      12.07026 
1 1 1 0 5  -20 o 268.173 5.9765 384.581 17.100  361.711 20.908  430.777 29.716  259.888 7.5406 283.231 9.8338 -23.34286      12.39213 
1 1 1 0 5  -19 o 306.460 7.8114 502.745 25.541  502.745 25.541  0.0000  0.0000  306.460 7.8114 ?       ?      0.000000       7.811443 
1 1 1 0 5  -18 o 251.546 6.8299 338.300 18.330  338.300 18.330  0.0000  0.0000  251.546 6.8299 ?       ?      0.000000       6.829883 
1 1 1 0 5  -17 o 124.856 4.5325 83.232  6.0377  83.232  6.0377  0.0000  0.0000  124.856 4.5325 ?       ?      0.000000       4.532525 
1 1 1 0 5  -16 o 289.083 6.2893 446.460 19.398  446.113 23.507  447.200 34.341  288.871 7.6272 288.867 11.143 0.3723145E-02  13.50311 
1 1 1 0 5  -15 o 48.853  3.5104 12.802  1.8174  10.443  1.9945  24.349  4.4126  44.023  4.3014 67.230  6.2225 -23.20708      7.564528 
1 1 1 0 5  -14 o 94.234  3.3147 47.387  3.3325  45.937  3.8395  51.818  6.7103  92.774  3.8790 98.283  6.4349 -5.509140      7.513632 
1 1 1 0 5  -13 o 352.150 8.5773 663.084 32.226  663.084 32.226  0.0000  0.0000  352.150 8.5773 ?       ?      0.000000       8.577339 
1 1 1 0 5  -12 o 61.796  3.3595 20.439  2.2066  19.446  2.5044  23.885  4.6655  60.233  3.9184 66.532  6.6621 -6.298748      7.729056 
1 1 1 0 5  -11 o 534.452 13.031 1533.48 74.302  1565.41 105.298 1501.82 104.861 538.314 18.334 527.154 18.645 11.16003       26.14879 
1 1 1 0 5  -10 o 302.746 8.0345 490.358 25.951  471.941 36.825  508.529 36.578  296.534 11.640 307.893 11.135 -11.35941      16.10822 
1 1 1 0 5  -9  o 50.835  5.4481 13.967  2.9088  13.922  4.3748  14.002  3.8943  50.307  8.4507 50.621  7.4320 -0.3139648     11.25380 
1 1 1 0 5  -8  o 258.722 7.1254 358.328 19.668  353.418 27.926  363.161 27.705  256.472 10.206 260.023 9.9868 -3.550629      14.27919 
1 1 1 0 5  -7  f 182.294 4.4284 177.554 8.6127  155.833 15.849  186.656 10.260  170.165 8.7594 186.856 5.1465 -16.69096      10.15943 
1 1 1 0 5  -6  o 186.265 5.3557 185.546 10.643  0.0000  0.0000  185.546 10.643  ?       ?      186.265 5.3557 0.000000       5.355715 
1 1 1 0 5  -5  o 41.302  2.9672 9.1540  1.2988  7.9454  2.0294  9.9924  1.6903  38.213  5.1054 43.095  3.7125 -4.881863      6.312540 
1 1 1 0 5  -4  f 49.608  2.7429 13.176  1.4461  13.276  2.3069  13.112  1.8560  49.652  4.4004 49.425  3.5432 0.2267303      5.649578 
1 1 1 0 5  -3  o 277.513 5.0650 411.651 14.997  412.392 21.274  410.919 21.143  277.482 7.1862 276.991 7.1544 0.4910278      10.14033 
1 1 1 0 5  -2  o 259.559 4.7762 360.007 13.227  364.663 18.748  355.393 18.663  261.011 6.7325 257.664 6.7888 3.346252       9.561050 
1 1 1 0 5  -1  o 282.233 5.1693 425.725 15.565  445.052 22.042  406.501 21.984  288.318 7.1657 275.504 7.4790 12.81430       10.35776 
1 1 1 0 5  0   o 140.127 3.1029 104.816 4.6389  105.066 6.5644  104.567 6.5565  140.247 4.3871 139.913 4.3922 0.3340454      6.207916 
1 1 1 0 5  1   o 278.416 4.9185 414.213 14.610  387.836 20.660  440.600 20.664  269.144 7.1947 286.931 6.7500 -17.78723      9.865413 
1 1 1 0 5  2   o 45.514  2.4166 11.086  1.1693  9.5675  1.6588  12.586  1.6484  42.164  3.7259 48.449  3.2072 -6.285381      4.916133 
1 1 1 0 5  3   o 209.939 3.9974 235.409 8.9535  232.427 12.675  238.378 12.649  208.472 5.6989 211.132 5.6154 -2.659744      8.000627 
1 1 1 0 5  4   o 331.209 5.7630 586.834 20.364  596.219 28.838  577.499 28.762  333.391 8.1074 328.091 8.2168 5.300140       11.54318 
1 1 1 0 5  5   o 295.089 5.4000 465.711 17.001  452.375 24.072  478.982 24.014  290.436 7.7685 298.903 7.5302 -8.467163      10.81912 
1 1 1 0 5  6   o 167.775 4.0415 150.374 7.2343  152.381 8.9736  146.648 12.227  168.829 4.9819 165.454 6.9264 3.374084       8.532011 
1 1 1 0 5  7   o 126.325 3.3689 85.206  4.5405  84.409  5.6255  86.696  7.6908  125.701 4.1947 127.317 5.6619 -1.616760      7.046444 
1 1 1 0 5  8   o 110.942 3.7448 65.722  4.4325  64.423  6.0850  67.190  6.4696  109.791 5.1948 112.116 5.4086 -2.324631      7.499246 
1 1 1 0 5  9   o 229.194 6.3223 280.860 15.460  280.860 15.460  0.0000  0.0000  229.194 6.3223 ?       ?      0.000000       6.322291 
1 1 1 0 5  10  o 116.959 6.3566 73.321  7.9022  73.321  7.9022  0.0000  0.0000  116.959 6.3566 ?       ?      0.000000       6.356621 
1 1 1 0 5  11  o 102.178 3.1027 55.714  3.3823  56.095  4.2643  55.067  5.5538  102.516 3.8988 101.420 5.1496 1.096405       6.459017 
1 1 1 0 5  12  o 423.616 8.4099 959.566 38.009  985.379 46.764  909.322 65.244  429.033 10.216 411.337 14.867 17.69601       18.03878 
1 1 1 0 5  13  o 427.608 10.255 978.680 46.785  990.597 66.386  966.919 65.945  429.489 14.488 424.310 14.567 5.179504       20.54493 
1 1 1 0 5  14  o 34.245  2.9480 6.3041  1.0666  5.2970  1.4786  7.3967  1.5400  31.169  4.5834 37.016  3.9610 -5.847597      6.057794 
1 1 1 0 5  15  o 175.625 4.2555 164.640 7.9738  164.640 7.9738  0.0000  0.0000  175.625 4.2555 ?       ?      0.000000       4.255542 
1 1 1 0 5  16  o 369.876 5.8269 730.731 22.994  722.671 29.931  742.338 35.919  367.664 7.6305 372.470 9.0387 -4.806122      11.82886 
1 1 1 0 5  17  o 260.947 5.6907 363.739 15.843  374.107 19.234  341.859 27.941  264.562 6.8143 252.578 10.369 11.98332       12.40734 
1 1 1 0 5  18  o 592.090 11.615 1882.28 73.371  1845.37 89.611  1957.34 127.800 585.263 14.351 600.007 19.964 -14.74463      24.58693 
1 1 1 0 5  19  o 392.791 7.8759 825.938 33.005  808.784 40.146  861.713 57.977  388.340 9.6895 399.820 13.591 -11.47943      16.69177 
1 1 1 0 5  20  o 26.417  4.7072 3.8405  1.2780  3.6955  1.3846  4.6748  3.3216  25.835  5.2033 29.728  9.3736 -3.892838      10.72097 
1 1 1 0 5  21  o 308.994 5.7586 510.723 18.984  507.329 21.857  521.144 38.305  307.824 6.6553 310.846 11.550 -3.021881      13.33032 
1 1 1 0 5  22  o 153.585 3.6410 125.998 5.9662  125.033 6.8148  129.167 12.346  152.964 4.1758 155.181 7.4570 -2.216309      8.546590 
1 1 1 0 5  23  o 31.659  5.4696 5.5176  1.7807  5.9990  2.1114  4.3314  3.3140  32.924  6.2392 28.854  9.3896 4.070078       11.27354 
1 1 1 0 5  24  f 327.896 6.8045 576.963 23.805  565.036 29.037  601.407 41.570  323.987 8.4003 332.843 11.706 -8.856262      14.40835 
1 1 1 0 5  25  o 86.042  3.7719 39.573  3.4625  41.299  4.1337  35.515  6.3389  87.753  4.4295 80.943  7.4229 6.809784       8.644071 
1 1 1 0 5  26  o 279.368 6.2095 418.870 18.508  430.116 22.526  395.504 32.469  282.713 7.4681 269.594 11.288 13.11853       13.53520 
1 1 1 0 5  27  o 109.416 3.8151 64.023  4.4536  61.689  5.3180  69.504  8.1494  107.338 4.6437 113.504 6.7602 -6.165497      8.201540 
1 1 1 0 5  28  o 148.333 4.2855 117.770 6.7820  118.628 8.1193  115.791 12.335  148.765 5.1156 146.275 7.9337 2.489822       9.439965 
1 1 1 0 5  29  o 58.270  4.1556 18.265  2.5665  18.553  3.0223  17.521  4.8603  58.638  4.8751 56.344  8.3368 2.293308       9.657594 
1 1 1 0 5  30  o 182.960 4.8359 179.430 9.4397  176.113 11.319  187.004 17.106  181.059 5.8597 185.812 8.6286 -4.753693      10.43019 
1 1 1 0 5  31  o 169.179 5.4188 153.660 9.7807  153.660 9.7807  0.0000  0.0000  169.179 5.4188 ?       ?      0.000000       5.418764 
1 1 1 0 5  32  o 20.020  6.8780 1.9733  1.7750  1.4551  1.9867  4.0237  3.9516  19.095  7.1808 28.930  10.240 -9.834909      12.50712 
1 1 1 0 5  33  o 76.746  4.0371 31.647  3.2940  32.512  3.8361  29.216  6.4275  77.702  4.6487 72.845  8.4257 4.857216       9.623022 
1 1 1 0 5  34  o 79.193  5.9214 34.015  4.9668  31.538  7.1345  36.345  6.9187  75.406  9.0489 81.316  8.0820 -5.909866      12.13268 
1 1 1 0 5  35  o 35.936  8.6123 7.3608  3.2588  6.3513  4.8568  8.1875  4.3951  34.278  11.377 37.787  10.516 -3.509102      15.49311 
1 1 1 0 5  36  o 35.722  8.5881 7.3177  3.2327  12.174  4.6079  2.6114  4.5364  45.954  9.7030 27.082  10.672 18.87228       14.42350 
1 1 1 0 5  37  o 42.293  7.9045 10.188  3.4355  5.7990  4.3433  17.524  5.6153  32.352  10.760 54.988  9.9372 -22.63598      14.64684 
1 1 1 0 5  38  o 17.649  8.0931 -2.1245 3.4544  0.0000  0.0000  -2.1245 3.4544  ?       ?      17.649  8.0931 0.000000       8.093075 
1 1 1 0 5  39  f 87.936  8.7549 44.422  8.1045  0.0000  0.0000  44.422  8.1045  ?       ?      87.936  8.7549 0.000000       8.754868 
1 1 1 0 5  40  o 46.287  10.102 13.028  4.8486  0.0000  0.0000  13.028  4.8486  ?       ?      46.287  10.102 0.000000       10.10211 
1 1 1 0 5  41  o 59.691  9.6884 21.442  5.9584  0.0000  0.0000  21.442  5.9584  ?       ?      59.691  9.6884 0.000000       9.688359 
1 1 1 0 5  42  o 18.356  8.5335 -2.7465 4.0366  -2.7465 4.0366  0.0000  0.0000  18.356  8.5335 ?       ?      0.000000       8.533537 
1 1 1 0 5  43  o 29.699  10.605 5.1678  4.2468  5.1678  4.2468  0.0000  0.0000  29.699  10.605 ?       ?      0.000000       10.60483 
1 1 1 0 5  44  o 21.888  9.2281 1.2145  3.6836  1.2145  3.6836  0.0000  0.0000  21.888  9.2281 ?       ?      0.000000       9.228067 
1 1 1 0 6  -43 o 13.101  5.9587 -0.9269 1.8237  0.0000  0.0000  -0.9269 1.8237  ?       ?      13.101  5.9587 0.000000       5.958666 
1 1 1 0 6  -42 o 16.111  6.7968 0.3458  2.0003  0.0000  0.0000  0.3458  2.0003  ?       ?      16.111  6.7968 0.000000       6.796762 
1 1 1 0 6  -41 o 47.186  4.9566 12.357  2.4580  0.0000  0.0000  12.357  2.4580  ?       ?      47.186  4.9566 0.000000       4.956618 
1 1 1 0 6  -40 o 56.090  6.7889 17.863  3.9799  0.0000  0.0000  17.863  3.9799  ?       ?      56.090  6.7889 0.000000       6.788922 
1 1 1 0 6  -39 o 51.677  4.5593 14.643  2.4879  0.0000  0.0000  14.643  2.4879  ?       ?      51.677  4.5593 0.000000       4.559289 
1 1 1 0 6  -38 o 113.529 4.0699 69.708  4.9296  0.0000  0.0000  69.708  4.9296  ?       ?      113.529 4.0699 0.000000       4.069858 
1 1 1 0 6  -37 o 47.157  4.7326 12.160  2.3489  0.0000  0.0000  12.160  2.3489  ?       ?      47.157  4.7326 0.000000       4.732583 
1 1 1 0 6  -36 o 163.403 4.6644 144.154 8.1316  148.473 15.701  142.571 9.5058  162.936 9.0680 162.129 5.4955 0.8073730      10.60323 
1 1 1 0 6  -35 o 111.914 4.1692 67.326  4.9781  69.034  10.105  66.779  5.7204  111.676 8.5460 111.316 4.8166 0.3593216      9.809891 
1 1 1 0 6  -34 o 36.081  6.3542 7.2456  2.3567  5.5890  5.3849  7.6380  2.6210  33.519  11.944 36.951  6.9023 -3.432354      13.79529 
1 1 1 0 6  -33 o 40.586  6.4265 9.1073  2.6900  11.248  5.5293  8.4436  3.0790  44.217  11.582 38.781  7.7130 5.435875       13.91561 
1 1 1 0 6  -32 o 25.765  9.2383 3.0989  3.2261  -2.2612 4.9751  6.9881  4.2378  22.227  10.001 35.390  10.481 -13.16374      14.48693 
1 1 1 0 6  -31 o 38.655  8.8444 8.4312  3.5686  10.253  5.5932  7.1808  4.6343  42.512  11.875 36.074  11.023 6.437634       16.20270 
1 1 1 0 6  -30 o 155.383 5.7827 129.724 9.5864  146.824 14.368  116.003 12.870  164.719 8.1756 146.161 8.2873 18.55762       11.64126 
1 1 1 0 6  -29 o 53.597  6.4783 15.675  3.6293  18.013  5.2234  13.492  5.0462  57.008  8.8771 48.941  10.002 8.067039       13.37323 
1 1 1 0 6  -28 o 206.674 6.5483 229.768 14.439  226.992 21.057  232.232 19.837  204.427 9.6546 207.022 8.9814 -2.595139      13.18621 
1 1 1 0 6  -27 o 250.394 7.2719 337.704 19.427  337.621 28.060  337.780 26.922  249.039 10.561 249.302 10.122 -0.2622070     14.62805 
1 1 1 0 6  -26 o 279.564 7.7850 421.235 23.220  436.242 33.548  407.433 32.172  283.003 11.111 273.543 11.024 9.460266       15.65163 
1 1 1 0 6  -25 f 135.285 5.4132 98.080  7.8132  103.100 11.551  93.845  10.608  138.135 7.8702 131.833 7.5740 6.302979       10.92266 
1 1 1 0 6  -24 o 33.023  5.2155 5.9813  1.7765  6.0526  1.9494  5.6320  4.3152  33.141  5.7199 32.812  10.716 0.3289604      12.14730 
1 1 1 0 6  -23 o 199.103 6.0005 212.447 12.746  176.593 17.592  252.077 18.495  180.751 9.1520 216.491 8.0072 -35.73981      12.16038 
1 1 1 0 6  -22 o 55.979  4.4746 16.861  2.6501  15.857  3.2256  18.946  4.6482  54.129  5.6696 58.928  7.5683 -4.798538      9.456402 
1 1 1 0 6  -21 o 75.091  3.9326 30.208  3.1396  28.313  3.6307  35.826  6.2514  72.621  4.7115 81.418  7.2733 -8.796974      8.665960 
1 1 1 0 6  -20 o 23.234  5.1023 2.9990  1.2301  4.0210  1.6425  1.6936  1.8564  26.895  5.8875 19.460  7.0047 7.435678       9.150381 
1 1 1 0 6  -19 o 164.149 3.5181 143.863 6.1613  148.879 8.8029  139.045 8.6265  166.916 4.9432 161.305 5.0126 5.610901       7.039961 
1 1 1 0 6  -18 o 111.571 3.1301 66.443  3.7259  57.278  5.1783  76.281  5.3650  103.554 4.6870 119.519 4.2074 -15.96469      6.298449 
1 1 1 0 6  -17 o 144.613 3.3600 111.624 5.1841  105.990 7.2614  117.481 7.4035  140.874 4.8313 148.319 4.6786 -7.445282      6.725406 
1 1 1 0 6  -16 o 62.137  3.0988 20.606  2.0543  19.365  2.9447  21.782  2.8673  60.043  4.6325 63.734  4.2410 -3.691181      6.280620 
1 1 1 0 6  -15 o 351.946 6.3078 661.794 23.685  676.474 33.556  647.219 33.437  355.560 8.8457 347.767 9.0118 7.793457       12.62770 
1 1 1 0 6  -14 o 126.297 3.4975 85.128  4.7127  87.441  6.0429  81.537  7.5290  127.985 4.4255 123.560 5.7113 4.425308       7.225260 
1 1 1 0 6  -13 f 171.149 6.7553 156.494 12.335  0.0000  0.0000  156.494 12.335  ?       ?      171.149 6.7553 0.000000       6.755277 
1 1 1 0 6  -12 o 158.002 4.9209 133.277 8.2952  140.722 13.357  128.603 10.584  162.262 7.7156 155.165 6.3932 7.097992       10.02012 
1 1 1 0 6  -11 o 587.213 11.254 1847.02 70.507  1860.80 123.211 1840.31 85.976  586.929 19.676 585.551 13.762 1.377991       24.01145 
1 1 1 0 6  -10 o 136.302 5.2021 99.199  7.5650  96.058  10.720  102.315 10.678  133.847 7.5374 138.175 7.2685 -4.328201      10.47107 
1 1 1 0 6  -9  o 388.229 7.8264 805.882 32.417  807.714 57.190  805.015 39.349  387.725 13.825 387.807 9.5102 -0.8261108E-01 16.78033 
1 1 1 0 6  -8  o 201.510 4.7101 216.819 10.126  195.523 18.521  225.899 12.094  191.115 9.0834 205.651 5.5121 -14.53571      10.62501 
1 1 1 0 6  -7  o 170.223 4.2171 154.712 7.6588  159.960 14.290  152.597 9.0716  172.900 7.7468 169.023 5.0305 3.876587       9.236821 
1 1 1 0 6  -6  o 555.347 9.4899 1654.09 56.227  1646.94 79.620  1661.20 79.416  552.630 13.504 555.058 13.411 -2.427917      19.03153 
1 1 1 0 6  -5  f 197.083 3.8818 207.414 8.1623  207.758 11.627  207.079 11.461  197.142 5.5278 196.825 5.4580 0.3172150      7.768308 
1 1 1 0 6  -4  o 90.901  2.7087 44.104  2.6270  44.585  3.8052  43.666  3.6312  91.369  3.9035 90.425  3.7638 0.9434280      5.422554 
1 1 1 0 6  -3  o 28.189  3.3218 4.3015  0.9799  5.7505  1.5406  3.3171  1.2698  32.488  4.5711 24.464  5.0328 8.023561       6.798861 
1 1 1 0 6  -2  o 52.948  2.5490 14.963  1.4400  13.958  2.0615  15.922  2.0122  50.978  3.8181 54.493  3.4792 -3.515247      5.165527 
1 1 1 0 6  -1  o 229.211 4.3891 280.730 10.733  281.207 15.216  280.259 15.143  229.213 6.2219 228.828 6.2028 0.3842316      8.785590 
1 1 1 0 6  0   o 11.686  4.5358 0.4507  0.8094  2.1235  1.3536  -0.4803 1.0098  19.828  5.9351 10.095  4.5268 9.733417       7.464394 
1 1 1 0 6  1   o 210.493 4.5459 236.781 10.209  225.193 17.047  243.262 12.748  204.923 7.7971 213.255 5.6029 -8.332764      9.601425 
1 1 1 0 6  2   o 110.492 3.1142 65.180  3.6711  61.263  5.9115  67.639  4.6837  107.042 5.1763 112.530 3.9012 -5.487984      6.481797 
1 1 1 0 6  3   o 28.741  3.1975 4.4648  0.9639  4.6517  1.3267  4.2558  1.4027  29.182  4.3978 27.809  4.9070 1.373466       6.589345 
1 1 1 0 6  4   o 372.142 6.3863 741.058 25.356  741.318 35.889  740.800 35.829  371.630 9.0516 371.504 9.0396 0.1268005      12.79242 
1 1 1 0 6  5   o 150.452 3.2326 120.837 5.1889  114.745 7.3269  126.967 7.3494  146.553 4.6860 154.171 4.4682 -7.618240      6.474813 
1 1 1 0 6  6   o 147.925 3.6160 116.820 5.7068  118.830 9.4057  115.650 7.1793  149.094 5.9130 147.148 4.5730 1.946548       7.474982 
1 1 1 0 6  7   f 239.729 4.5157 306.893 11.550  310.900 16.362  302.913 16.306  241.166 6.3590 238.043 6.4204 3.122742       9.036562 
1 1 1 0 6  8   o 123.336 3.3786 81.187  4.4458  81.475  5.4927  80.640  7.5703  123.539 4.1673 122.863 5.7752 0.6759491      7.121748 
1 1 1 0 6  9   o 87.448  2.6512 40.805  2.4736  42.316  3.5124  39.318  3.4841  89.041  3.6973 85.828  3.8048 3.212761       5.305343 
1 1 1 0 6  10  o 665.220 13.067 2374.53 92.742  2235.07 161.534 2443.10 113.271 641.147 23.615 673.861 15.755 -32.71460      28.38802 
1 1 1 0 6  11  o 173.682 3.5427 160.983 6.5647  161.056 9.3580  160.912 9.2116  173.684 5.0501 173.609 4.9732 0.7524109E-01  7.087745 
1 1 1 0 6  12  o 21.601  6.1289 2.5538  1.4779  2.5538  1.4779  0.0000  0.0000  21.601  6.1289 ?       ?      0.000000       6.128902 
1 1 1 0 6  13  o 748.437 14.891 3010.10 118.903 3054.37 145.625 2921.57 205.949 752.594 18.136 731.666 26.383 20.92810       32.01542 
1 1 1 0 6  14  o 312.543 6.5193 521.881 21.739  525.911 26.588  513.752 37.757  313.633 7.9457 309.616 11.430 4.017426       13.92063 
1 1 1 0 6  15  f 433.506 8.5958 1005.41 39.756  1025.87 48.642  964.229 69.000  437.600 10.419 423.218 15.281 14.38168       18.49496 
1 1 1 0 6  16  o 17.378  5.7955 1.5180  1.2596  0.7664  1.4826  3.4687  2.3885  15.650  6.1209 25.551  7.9316 -9.901110      10.01877 
1 1 1 0 6  17  o 33.644  3.2749 6.0987  1.1606  4.0234  1.7743  7.6508  1.5344  26.899  6.2942 37.658  3.8744 -10.75901      7.391085 
1 1 1 0 6  18  o 371.444 5.9432 737.524 23.553  721.074 30.681  761.129 36.752  367.000 7.8357 376.812 9.1419 -9.812683      12.04045 
1 1 1 0 6  19  o 234.434 4.1464 293.533 10.371  288.305 13.618  300.752 16.002  232.231 5.4962 237.110 6.3258 -4.878906      8.379934 
1 1 1 0 6  20  o 177.031 3.8518 167.391 7.2751  163.181 8.3739  180.350 14.692  174.751 4.4914 183.438 7.5068 -8.686462      8.747875 
1 1 1 0 6  21  f 134.057 3.5031 95.984  5.0104  94.307  5.7527  101.254 10.197  132.853 4.0586 137.264 6.9861 -4.410721      8.079447 
1 1 1 0 6  22  o 45.111  3.3339 10.929  1.5932  11.827  1.7629  6.9267  3.7213  46.919  3.5480 35.282  9.6209 11.63728       10.25427 
1 1 1 0 6  23  o 296.958 6.5299 472.992 20.688  472.277 25.270  474.446 36.026  296.332 7.9930 295.763 11.417 0.5684509      13.93678 
1 1 1 0 6  24  o 116.874 3.3779 72.985  4.2120  72.154  4.8165  75.686  8.6843  116.176 3.8859 118.516 6.8979 -2.340034      7.917095 
1 1 1 0 6  25  o 140.720 4.0826 105.911 6.1294  106.108 7.4240  105.489 10.863  140.766 4.9433 139.853 7.3060 0.9128113      8.821211 
1 1 1 0 6  26  o 294.122 6.3165 464.617 19.821  456.005 24.162  482.336 34.658  290.873 7.7860 297.688 10.912 -6.814636      13.40527 
1 1 1 0 6  27  o 438.018 11.201 1047.05 52.347  1087.09 74.771  1008.56 73.309  441.328 15.880 424.733 16.178 16.59528       22.66918 
1 1 1 0 6  28  o 134.801 5.6014 97.530  8.0559  99.411  11.861  95.918  10.976  135.372 8.2514 133.092 7.7638 2.280624       11.32973 
1 1 1 0 6  29  o 74.805  5.5427 30.201  4.3921  27.991  6.6362  31.923  5.8590  71.331  8.9145 76.614  7.2543 -5.282219      11.49318 
1 1 1 0 6  30  o 41.811  7.7790 9.7407  3.3424  13.601  5.8762  7.8944  4.0638  48.862  11.469 37.417  9.9915 11.44512       15.21054 
1 1 1 0 6  31  o 97.534  8.3400 51.927  8.5951  51.927  8.5951  0.0000  0.0000  97.534  8.3400 ?       ?      0.000000       8.339992 
1 1 1 0 6  32  o 66.968  4.1910 24.127  2.9793  25.148  3.4484  21.119  5.9163  68.295  4.7625 61.587  9.2932 6.707615       10.44251 
1 1 1 0 6  33  o 34.096  6.5991 6.4908  2.3138  6.4908  2.3138  0.0000  0.0000  34.096  6.5991 ?       ?      0.000000       6.599051 
1 1 1 0 6  34  o 85.310  4.5580 39.226  4.1336  36.957  5.0119  44.052  7.3096  82.552  5.7258 89.598  7.7221 -7.045662      9.613340 
1 1 1 0 6  35  o 88.018  4.5787 41.820  4.2849  43.029  5.2008  39.264  7.5604  89.056  5.5007 84.055  8.5496 5.000786       10.16625 
1 1 1 0 6  36  o 46.875  4.9267 12.004  2.4270  14.022  2.8373  6.5002  4.6856  50.604  5.3357 34.092  11.168 16.51269       12.37752 
1 1 1 0 6  37  o 15.315  6.3984 0.3013  1.7459  -0.1479 2.0235  1.6095  3.4535  15.481  6.6903 22.905  9.2162 -7.423784      11.38853 
1 1 1 0 6  38  o 35.299  5.3371 6.9460  1.9473  6.3395  2.2211  8.9606  4.0481  33.374  6.4715 38.741  9.7898 -5.367001      11.73542 
1 1 1 0 6  39  o 21.637  7.0425 2.5629  1.8642  2.0936  2.0857  4.4275  4.1577  20.639  7.4252 28.868  10.470 -8.228512      12.83526 
1 1 1 0 6  40  o 18.047  7.0755 1.2031  1.9847  1.1455  2.0206  2.7816  10.571  18.014  7.1148 34.092  15.001 -16.07794      16.60293 
1 1 1 0 6  41  o 49.680  5.0922 13.713  2.6609  13.535  2.7398  16.673  11.171  49.275  5.2946 47.005  17.144 2.270077       17.94297 
1 1 1 0 6  42  o 23.126  7.2575 3.0651  1.9937  2.9680  2.0289  5.7833  10.738  22.858  7.3387 35.678  15.415 -12.82003      17.07304 
1 1 1 0 6  43  o 79.357  4.0270 34.497  3.3983  32.717  3.7970  41.663  7.6182  76.944  4.6471 83.462  8.6825 -6.518013      9.847898 
1 1 1 0 7  -43 o 18.999  7.1665 1.6846  1.9819  0.0000  0.0000  1.6846  1.9819  ?       ?      18.999  7.1665 0.000000       7.166455 
1 1 1 0 7  -42 o 18.285  7.0920 1.3667  1.9776  0.0000  0.0000  1.3667  1.9776  ?       ?      18.285  7.0920 0.000000       7.092041 
1 1 1 0 7  -41 o 70.844  4.0128 27.417  3.0205  0.0000  0.0000  27.417  3.0205  ?       ?      70.844  4.0128 0.000000       4.012763 
1 1 1 0 7  -40 o 19.126  6.9713 1.7644  1.8468  0.0000  0.0000  1.7644  1.8468  ?       ?      19.126  6.9713 0.000000       6.971283 
1 1 1 0 7  -39 o 84.743  3.9301 38.953  3.5533  0.0000  0.0000  38.953  3.5533  ?       ?      84.743  3.9301 0.000000       3.930104 
1 1 1 0 7  -38 o 22.864  9.4698 1.2916  3.7772  0.0000  0.0000  1.2916  3.7772  ?       ?      22.864  9.4698 0.000000       9.469825 
1 1 1 0 7  -37 o 29.590  10.168 4.7926  3.8791  0.0000  0.0000  4.7926  3.8791  ?       ?      29.590  10.168 0.000000       10.16776 
1 1 1 0 7  -36 o 37.052  8.0135 7.8960  3.0756  7.2752  5.3118  8.2092  3.7723  35.741  11.900 37.456  9.4425 -1.715111      15.19125 
1 1 1 0 7  -35 o 123.219 7.4006 83.587  9.6839  0.0000  0.0000  83.587  9.6839  ?       ?      123.219 7.4006 0.000000       7.400571 
1 1 1 0 7  -34 o 103.791 5.4034 58.327  5.9628  61.043  9.1300  56.307  7.8741  105.196 8.1996 101.347 7.3317 3.848419       10.99942 
1 1 1 0 7  -33 o 194.048 6.4137 203.766 13.278  204.828 19.696  202.881 17.978  192.877 9.5711 192.447 8.7561 0.4295197      12.97212 
1 1 1 0 7  -32 o 187.629 4.8637 189.119 9.7362  188.525 18.770  189.337 11.388  185.286 9.5275 187.496 5.6928 -2.209671      11.09870 
1 1 1 0 7  -31 o 100.260 4.8134 53.943  5.1488  45.953  8.8940  57.971  6.3145  91.374  9.2508 103.652 5.7322 -12.27884      10.88280 
1 1 1 0 7  -30 o 97.819  4.8530 51.323  5.0648  37.394  8.7152  58.426  6.2235  82.170  10.158 104.124 5.6231 -21.95415      11.61020 
1 1 1 0 7  -29 o 61.972  4.9298 20.723  3.2325  16.885  6.6754  21.899  3.6946  54.449  11.829 63.632  5.4961 -9.182594      13.04382 
1 1 1 0 7  -28 o 19.022  7.0179 1.5349  1.8797  -0.7305 4.9397  1.9185  2.0327  23.853  10.380 20.470  7.3338 3.383081       12.70982 
1 1 1 0 7  -27 o 112.637 3.9541 67.888  4.7518  75.585  10.068  65.682  5.3899  118.021 8.0435 110.735 4.5621 7.285706       9.247174 
1 1 1 0 7  -26 o 79.626  3.8276 33.914  3.2517  35.832  6.8945  33.365  3.6875  81.083  8.0774 78.823  4.4025 2.259850       9.199244 
1 1 1 0 7  -25 o 109.525 3.2839 64.110  3.8374  59.957  5.6902  67.573  5.1970  105.785 5.0417 112.367 4.3350 -6.581863      6.649106 
1 1 1 0 7  -24 o 102.658 3.7713 56.346  4.1305  64.751  8.5181  53.762  4.7229  109.468 7.3359 100.235 4.4164 9.232994       8.562682 
1 1 1 0 7  -23 o 17.095  5.2282 1.5666  1.0422  1.4738  1.2564  1.7713  1.8663  17.179  5.7878 19.680  7.0298 -2.500957      9.105855 
1 1 1 0 7  -22 o 49.664  3.3820 13.238  1.7813  9.5469  2.4095  17.688  2.6454  41.861  5.5303 57.347  4.3562 -15.48587      7.039982 
1 1 1 0 7  -21 o 26.647  4.4736 3.8998  1.2268  2.0869  1.6242  6.3077  1.8718  20.128  6.5746 33.921  5.3495 -13.79268      8.475961 
1 1 1 0 7  -20 o 192.632 3.9725 198.271 8.1642  187.278 11.612  209.016 11.481  187.042 5.8189 197.642 5.4447 -10.60031      7.968964 
1 1 1 0 7  -19 o 115.925 4.3884 71.810  5.4275  0.0000  0.0000  71.810  5.4275  ?       ?      115.925 4.3884 0.000000       4.388361 
1 1 1 0 7  -18 o 133.889 3.5432 95.719  5.0614  87.070  7.9492  101.615 6.5638  127.594 5.8394 137.913 4.4609 -10.31996      7.348392 
1 1 1 0 7  -17 o 100.472 3.2907 53.887  3.5274  50.082  5.4695  56.596  4.6155  96.661  5.3242 102.944 4.2024 -6.283791      6.782848 
1 1 1 0 7  -16 o 36.950  3.9298 7.3717  1.5254  6.4171  2.0741  8.4965  2.2513  34.166  5.9034 39.500  5.4907 -5.334007      8.062138 
1 1 1 0 7  -15 o 314.909 5.6219 529.803 18.888  551.012 26.913  509.216 26.516  320.921 7.8603 308.487 8.0564 12.43433       11.25567 
1 1 1 0 7  -14 o 84.398  3.7444 38.021  3.3716  24.978  7.0741  41.854  3.8353  67.542  10.129 88.546  4.0598 -21.00460      10.91248 
1 1 1 0 7  -13 o 161.533 4.1928 139.287 7.2259  143.164 13.781  137.817 8.4860  163.624 7.8942 160.656 4.9509 2.967178       9.318241 
1 1 1 0 7  -12 o 845.148 16.268 3846.22 146.684 3925.68 255.237 3807.03 179.241 845.887 28.282 838.815 20.028 7.072144       34.65537 
1 1 1 0 7  -11 o 621.032 11.939 2067.26 79.107  2012.24 138.144 2094.11 96.494  609.575 21.241 624.349 14.486 -14.77411      25.71065 
1 1 1 0 7  -10 o 69.459  5.3328 25.912  3.9217  26.078  5.6659  25.759  5.4337  69.417  7.7843 69.021  7.4996 0.3959503      10.80923 
1 1 1 0 7  -9  o 152.653 4.8415 124.404 7.8852  122.364 12.576  125.726 10.122  151.101 7.8281 153.425 6.1835 -2.323715      9.975728 
1 1 1 0 7  -8  o 154.753 4.8239 127.853 7.9646  129.679 12.668  126.659 10.242  155.764 7.6226 153.989 6.2343 1.775330       9.847332 
1 1 1 0 7  -7  o 219.467 4.8669 257.154 11.396  257.860 14.311  255.930 18.839  219.715 6.1051 218.784 8.0709 0.9310913      10.11982 
1 1 1 0 7  -6  o 261.531 4.9991 365.211 13.949  357.499 19.829  372.767 19.626  258.627 7.1863 264.107 6.9652 -5.480194      10.00782 
1 1 1 0 7  -5  o 332.127 6.0233 589.296 21.343  582.390 30.273  596.120 30.095  329.926 8.6004 333.810 8.4504 -3.883575      12.05720 
1 1 1 0 7  -4  f 189.000 3.7757 190.670 7.6136  178.681 10.839  202.346 10.697  182.897 5.5547 194.650 5.1508 -11.75293      7.575289 
1 1 1 0 7  -3  o 86.971  2.7638 40.364  2.5645  42.754  3.7295  38.221  3.5321  89.492  3.9061 84.615  3.9126 4.877022       5.528626 
1 1 1 0 7  -2  o 53.010  2.6304 14.996  1.4877  15.304  2.1631  14.719  2.0493  53.407  3.8215 52.380  3.6906 1.026913       5.312666 
1 1 1 0 7  -1  o 344.552 5.9995 634.452 22.054  639.455 31.241  629.482 31.139  345.593 8.4729 342.882 8.5120 2.711243       12.01023 
1 1 1 0 7  0   o 17.253  4.7111 1.6403  0.8916  2.8800  1.3014  0.5438  1.2239  22.763  5.4341 13.949  5.5285 8.813761       7.751978 
1 1 1 0 7  1   o 405.053 6.9279 877.364 29.939  834.833 42.361  919.812 42.320  394.580 10.063 414.276 9.5748 -19.69644      13.88993 
1 1 1 0 7  2   o 204.187 4.0538 222.588 8.8312  220.325 12.525  224.825 12.454  203.062 5.7811 205.131 5.6905 -2.068741      8.111953 
1 1 1 0 7  3   o 469.446 7.9691 1179.11 39.914  1155.01 56.478  1203.16 56.414  463.903 11.411 473.535 11.166 -9.631836      15.96566 
1 1 1 0 7  4   o 12.993  4.7342 0.7272  0.8516  0.8563  1.1585  0.5756  1.2559  14.688  5.4915 14.184  5.6070 0.5037498      7.848245 
1 1 1 0 7  5   o 596.057 11.439 1905.20 72.742  1841.02 125.255 1937.87 89.354  582.746 20.146 600.383 13.950 -17.63678      24.50421 
1 1 1 0 7  6   o 83.442  2.9354 37.154  2.6132  38.589  4.1149  36.184  3.3830  84.897  4.5597 82.336  3.8511 2.560951       5.968401 
1 1 1 0 7  7   o 451.686 10.817 1092.82 52.130  1083.67 73.482  1102.10 73.965  448.861 15.344 452.667 15.315 -3.806335      21.67954 
1 1 1 0 7  8   o 343.082 6.8906 628.892 25.222  634.478 43.085  625.979 31.110  344.086 11.736 342.143 8.5225 1.942627       14.50433 
1 1 1 0 7  9   o 96.860  2.7166 50.059  2.8073  49.925  3.9559  50.195  3.9847  96.719  3.8336 96.979  3.8511 -0.2604675     5.433938 
1 1 1 0 7  10  o 487.958 9.5951 1273.98 49.953  1319.32 87.483  1252.05 60.847  495.096 16.562 483.367 11.799 11.72824       20.33486 
1 1 1 0 7  11  o 21.767  4.6441 2.6263  1.0456  1.2221  1.5960  3.6823  1.3840  17.363  6.4545 25.799  5.2078 -8.435715      8.293468 
1 1 1 0 7  12  o 47.194  3.3840 11.947  1.6926  13.324  2.2342  10.093  2.5930  49.780  4.2474 43.086  5.7869 6.693352       7.178392 
1 1 1 0 7  13  o 595.596 9.9303 1899.56 63.102  1921.40 89.380  1877.86 89.099  597.883 14.012 591.032 14.130 6.850708       19.89944 
1 1 1 0 7  14  o 321.836 5.7175 553.311 19.632  575.333 27.908  531.740 27.621  327.962 7.9760 315.267 8.2119 12.69528       11.44776 
1 1 1 0 7  15  o 195.427 3.9204 203.883 8.1741  201.093 11.694  206.548 11.430  194.009 5.6497 196.634 5.4483 -2.624557      7.848814 
1 1 1 0 7  16  o 620.185 10.551 2064.20 69.812  2134.99 98.923  1993.96 98.535  628.935 14.742 607.585 15.201 21.35028       21.17539 
1 1 1 0 7  17  o 17.240  5.7730 1.4886  1.2499  2.8739  2.4740  1.0139  1.4483  24.040  8.1218 16.240  6.1261 7.800514       10.17314 
1 1 1 0 7  18  o 108.775 3.1864 63.166  3.6979  54.381  5.9814  68.601  4.7048  100.693 5.5897 113.337 3.8909 -12.64402      6.810540 
1 1 1 0 7  19  o 156.947 4.3996 131.627 7.3670  134.406 9.3366  127.042 11.992  158.518 5.5206 153.959 7.3005 4.558701       9.152831 
1 1 1 0 7  20  o 250.332 5.7170 335.423 15.269  338.082 18.999  330.572 25.660  251.095 7.0919 247.732 9.7086 3.363297       12.02293 
1 1 1 0 7  21  o 140.217 4.2776 105.106 6.3991  108.996 8.0940  98.621  10.450  142.704 5.3162 135.357 7.2629 7.347076       9.000673 
1 1 1 0 7  22  o 160.831 4.5334 138.357 7.7789  137.513 9.7387  139.844 12.930  160.215 5.6973 161.315 7.5125 -1.099976      9.428525 
1 1 1 0 7  23  o 24.019  6.4085 3.2036  1.6727  2.4143  1.9675  5.2612  3.1768  21.785  7.2420 30.941  9.0498 -9.156071      11.59074 
1 1 1 0 7  24  f 348.119 6.3883 650.654 23.727  653.563 27.379  641.881 47.551  348.529 7.3629 342.313 13.020 6.215729       14.95782 
1 1 1 0 7  25  o 105.373 3.7786 59.377  4.2480  59.466  5.1066  59.177  7.6546  105.395 4.5414 104.675 6.8927 0.7190552      8.254328 
1 1 1 0 7  26  f 288.625 6.2540 447.603 19.258  460.830 23.522  420.710 33.540  292.383 7.5406 277.558 11.326 14.82523       13.60677 
1 1 1 0 7  27  o 174.466 4.5640 163.040 8.4953  159.853 10.291  169.859 15.052  172.576 5.5892 177.341 7.9556 -4.764328      9.722711 
1 1 1 0 7  28  o 219.588 5.3107 258.725 12.442  268.608 15.122  238.018 21.889  223.467 6.3427 209.161 9.8089 14.30615       11.68097 
1 1 1 0 7  29  o 39.648  10.555 8.8884  4.5438  0.0000  0.0000  8.8884  4.5438  ?       ?      39.648  10.555 0.000000       10.55480 
1 1 1 0 7  30  o 31.467  6.9131 5.5457  2.2575  6.2514  2.7830  4.1880  3.8603  33.334  7.9389 29.135  10.136 4.198233       12.87463 
1 1 1 0 7  31  o 78.751  4.7866 33.399  4.0026  33.399  4.0026  0.0000  0.0000  78.751  4.7866 ?       ?      0.000000       4.786579 
1 1 1 0 7  32  o 195.277 5.0768 204.977 10.577  213.569 12.763  186.136 18.899  199.024 6.0106 184.032 9.6594 14.99152       11.37680 
1 1 1 0 7  33  o 254.562 5.9878 350.033 16.262  347.992 19.659  354.456 28.942  253.068 7.2813 252.715 10.734 0.3524780      12.97090 
1 1 1 0 7  34  o 93.276  4.0139 46.728  3.9945  48.894  4.6766  40.887  7.6812  95.312  4.5989 85.867  8.4959 9.444633       9.660815 
1 1 1 0 7  35  o 93.323  4.6604 46.988  4.6402  46.988  4.6402  0.0000  0.0000  93.323  4.6604 ?       ?      0.000000       4.660358 
1 1 1 0 7  36  o 118.850 8.4757 79.201  10.677  79.201  10.677  0.0000  0.0000  118.850 8.4757 ?       ?      0.000000       8.475704 
1 1 1 0 7  37  o 24.834  10.540 0.8970  4.8569  0.8970  4.8569  0.0000  0.0000  24.834  10.540 ?       ?      0.000000       10.54001 
1 1 1 0 7  38  o 84.521  4.5249 38.949  4.0656  38.949  4.0656  0.0000  0.0000  84.521  4.5249 ?       ?      0.000000       4.524899 
1 1 1 0 7  39  o 17.585  6.8612 1.1552  1.8594  1.1552  1.8594  0.0000  0.0000  17.585  6.8612 ?       ?      0.000000       6.861200 
1 1 1 0 7  40  o 42.776  6.2360 10.400  2.7623  10.400  2.7623  0.0000  0.0000  42.776  6.2360 ?       ?      0.000000       6.235980 
1 1 1 0 7  41  o 82.906  4.9085 37.938  4.3223  37.938  4.3223  0.0000  0.0000  82.906  4.9085 ?       ?      0.000000       4.908454 
1 1 1 0 7  42  o 72.259  5.1708 29.058  3.9600  29.058  3.9600  0.0000  0.0000  72.259  5.1708 ?       ?      0.000000       5.170838 
1 1 1 0 7  43  o 24.685  8.0968 3.5762  2.4624  3.3954  2.5160  7.6801  11.988  24.242  8.1905 36.332  15.981 -12.08938      17.95776 
1 1 1 0 8  -42 o 20.452  7.4026 2.1538  2.0771  0.0000  0.0000  2.1538  2.0771  ?       ?      20.452  7.4026 0.000000       7.402623 
1 1 1 0 8  -41 o 69.950  4.2319 26.853  3.1433  0.0000  0.0000  26.853  3.1433  ?       ?      69.950  4.2319 0.000000       4.231859 
1 1 1 0 8  -40 o 22.355  7.1297 2.8265  1.9175  -1.0873 6.3872  3.2142  2.0102  24.951  11.269 23.624  7.2670 1.326548       13.40931 
1 1 1 0 8  -39 o 41.833  4.9675 9.7318  2.1737  15.329  5.9467  8.8686  2.3354  49.038  11.556 39.662  5.6812 9.376358       12.87667 
1 1 1 0 8  -38 o 73.782  4.1308 29.655  3.2386  29.815  6.9476  29.611  3.6607  71.051  9.3955 73.507  4.6923 -2.455208      10.50210 
1 1 1 0 8  -37 o 76.400  5.0292 31.989  4.0765  29.001  7.6308  33.183  4.8222  69.675  10.600 77.445  5.8801 -7.770447      12.12127 
1 1 1 0 8  -36 o 247.352 5.7328 334.652 15.129  368.707 28.659  321.496 17.813  252.097 10.655 241.076 6.9257 11.02147       12.70837 
1 1 1 0 8  -35 o 98.506  4.0786 52.307  4.2865  72.407  9.5802  47.276  4.7930  114.020 7.9246 93.335  4.8298 20.68510       9.280408 
1 1 1 0 8  -34 o 184.568 7.5083 186.940 14.785  0.0000  0.0000  186.940 14.785  ?       ?      184.568 7.5083 0.000000       7.508327 
1 1 1 0 8  -33 o 193.968 5.7357 203.450 11.870  0.0000  0.0000  203.450 11.870  ?       ?      193.968 5.7357 0.000000       5.735717 
1 1 1 0 8  -32 o 185.807 5.5995 186.180 11.100  0.0000  0.0000  186.180 11.100  ?       ?      185.807 5.5995 0.000000       5.599533 
1 1 1 0 8  -31 o 88.588  3.9790 42.061  3.7607  41.717  8.0683  42.156  4.2507  87.022  8.8116 88.516  4.5161 -1.493706      9.901431 
1 1 1 0 8  -30 o 140.676 4.2401 106.061 6.3639  104.493 12.687  106.588 7.3563  138.371 8.6370 140.916 4.8930 -2.545105      9.926711 
1 1 1 0 8  -29 o 102.663 5.8558 56.856  6.3873  55.750  9.7286  57.693  8.4681  100.856 9.1404 102.990 7.7638 -2.133499      11.99263 
1 1 1 0 8  -28 o 297.723 6.9145 477.811 21.963  495.315 31.912  462.056 30.275  301.474 9.9215 291.287 9.7417 10.18668       13.90456 
1 1 1 0 8  -27 o 15.594  5.8358 0.9754  1.3090  0.9843  1.3660  0.8755  4.5801  15.820  5.9535 24.995  10.396 -9.174142      11.98022 
1 1 1 0 8  -26 o 55.146  9.9923 17.028  5.6625  17.028  5.6625  0.0000  0.0000  55.146  9.9923 ?       ?      0.000000       9.992345 
1 1 1 0 8  -25 f 19.792  6.2828 2.0668  1.4903  2.0668  1.4903  0.0000  0.0000  19.792  6.2828 ?       ?      0.000000       6.282842 
1 1 1 0 8  -24 o 268.661 5.8224 387.344 16.689  362.847 20.871  430.784 27.793  259.506 7.5382 282.057 9.2357 -22.55124      11.92150 
1 1 1 0 8  -23 o 103.760 3.1408 57.525  3.4770  53.652  4.9197  61.390  4.9147  100.114 4.6060 107.114 4.3006 -7.000061      6.301558 
1 1 1 0 8  -22 o 84.680  3.0376 38.305  2.7443  38.311  3.7441  38.297  4.0343  84.636  4.1464 84.484  4.4920 0.1528168      6.113099 
1 1 1 0 8  -21 o 45.904  3.5067 11.325  1.7044  8.9712  2.1298  15.518  2.8424  40.634  5.0196 53.609  5.0284 -12.97568      7.105017 
1 1 1 0 8  -20 o 89.243  2.9570 42.532  2.8155  37.025  3.8650  48.757  4.1095  83.097  4.3750 95.507  4.0330 -12.40924      5.950275 
1 1 1 0 8  -19 o 419.974 7.0998 946.173 31.812  935.015 45.124  957.199 44.856  416.274 10.160 421.267 9.9801 -4.993500      14.24198 
1 1 1 0 8  -18 o 47.967  3.2723 12.344  1.6647  14.446  2.3220  10.120  2.3877  51.822  4.2368 43.176  5.2944 8.645176       6.780921 
1 1 1 0 8  -17 o 322.257 6.6052 556.016 22.710  538.990 38.611  565.022 28.080  316.130 11.448 324.556 8.1093 -8.425598      14.02905 
1 1 1 0 8  -16 o 116.815 3.8784 72.872  4.8336  77.424  10.298  71.586  5.4741  119.922 8.0964 115.760 4.4323 4.161331       9.230243 
1 1 1 0 8  -15 o 695.451 16.178 2621.66 120.040 2780.41 171.520 2469.25 168.057 710.834 22.616 669.023 23.545 41.81110       32.64730 
1 1 1 0 8  -14 o 395.474 9.3860 838.298 39.602  0.0000  0.0000  838.298 39.602  ?       ?      395.474 9.3860 0.000000       9.385983 
1 1 1 0 8  -13 o 185.302 5.3612 183.423 10.599  0.0000  0.0000  183.423 10.599  ?       ?      185.302 5.3612 0.000000       5.361156 
1 1 1 0 8  -12 o 343.489 8.6696 631.465 31.772  0.0000  0.0000  631.465 31.772  ?       ?      343.489 8.6696 0.000000       8.669630 
1 1 1 0 8  -11 o 95.157  3.6326 48.329  3.6879  47.696  8.1572  48.492  4.1346  94.074  8.2097 95.311  4.0660 -1.237457      9.161359 
1 1 1 0 8  -10 o 159.338 5.6334 135.597 9.5766  126.437 13.878  143.925 13.232  153.511 8.5066 164.080 7.5587 -10.56934      11.37964 
1 1 1 0 8  -9  o 576.951 11.339 1783.80 69.795  1603.26 121.941 1871.76 85.116  543.982 21.011 590.442 13.512 -46.46039      24.98034 
1 1 1 0 8  -8  o 352.791 7.1801 665.105 27.025  629.968 47.959  681.453 32.714  342.645 13.119 356.966 8.5897 -14.32098      15.68103 
1 1 1 0 8  -7  o 120.016 3.8157 76.874  4.8858  73.917  9.8985  77.827  5.6178  117.321 7.9550 120.748 4.3608 -3.426689      9.071853 
1 1 1 0 8  -6  o 122.818 3.7529 80.505  4.9176  77.554  9.8169  81.494  5.6819  120.212 7.6946 123.561 4.3101 -3.348701      8.819559 
1 1 1 0 8  -5  o 612.945 12.159 2013.98 79.515  1874.89 138.764 2081.99 97.023  588.108 22.115 622.536 14.608 -34.42859      26.50436 
1 1 1 0 8  -4  o 211.692 6.1677 239.362 13.930  204.708 21.075  266.250 18.563  195.296 10.149 223.180 7.7960 -27.88451      12.79808 
1 1 1 0 8  -3  o 450.772 11.609 1088.88 55.833  964.424 80.298  1205.36 77.685  422.940 17.795 473.462 15.379 -50.52252      23.51978 
1 1 1 0 8  -2  f 340.530 8.1556 620.004 29.630  684.295 43.317  563.469 40.620  357.368 11.361 324.237 11.742 33.13022       16.33878 
1 1 1 0 8  -1  o 75.234  3.4217 30.207  2.7465  26.364  5.6255  31.409  3.1471  69.810  7.6800 76.616  3.8625 -6.806007      8.596601 
1 1 1 0 8  0   o 463.954 9.2837 1151.71 45.954  1112.50 80.582  1170.61 55.942  454.492 16.618 467.424 11.218 -12.93161      20.04999 
1 1 1 0 8  1   o 241.327 5.4264 310.991 13.972  289.497 25.114  320.625 16.814  232.545 10.122 244.986 6.4328 -12.44086      11.99338 
1 1 1 0 8  2   o 32.913  4.4666 5.8889  1.5279  3.3440  3.3613  6.5517  1.7154  26.794  9.4487 34.709  4.7576 -7.915264      10.57892 
1 1 1 0 8  3   o 86.270  3.3112 39.717  3.0477  47.160  6.1194  37.262  3.5146  93.763  6.1513 83.555  3.9426 10.20829       7.306297 
1 1 1 0 8  4   o 509.281 12.174 1390.45 66.148  0.0000  0.0000  1390.45 66.148  ?       ?      509.281 12.174 0.000000       12.17409 
1 1 1 0 8  5   o 353.329 7.2340 667.119 27.270  630.879 48.142  684.240 33.090  342.915 13.159 357.699 8.6707 -14.78424      15.75863 
1 1 1 0 8  6   f 184.618 4.4151 181.938 8.6964  179.167 15.952  183.110 10.374  183.064 8.1675 185.187 5.2504 -2.123428      9.709526 
1 1 1 0 8  7   o 456.594 9.0469 1115.16 44.071  1124.47 77.267  1110.67 53.655  457.215 15.840 455.370 11.044 1.845184       19.30971 
1 1 1 0 8  8   o 287.495 6.0513 441.465 18.561  452.304 33.063  436.476 22.429  290.623 10.663 285.781 7.3562 4.841583       12.95430 
1 1 1 0 8  9   o 235.340 5.1956 295.735 13.045  287.790 23.489  299.279 15.687  231.898 9.4937 236.698 6.2120 -4.799393      11.34542 
1 1 1 0 8  10  o 20.710  6.0544 2.3302  1.4221  2.1092  3.2891  2.3810  1.5772  24.081  9.1962 21.090  6.4279 2.991405       11.22001 
1 1 1 0 8  11  o 146.881 4.6063 115.186 7.2185  0.0000  0.0000  115.186 7.2185  ?       ?      146.881 4.6063 0.000000       4.606324 
1 1 1 0 8  12  o 195.558 7.7601 204.545 16.191  0.0000  0.0000  204.545 16.191  ?       ?      195.558 7.7601 0.000000       7.760139 
1 1 1 0 8  13  o 630.505 12.244 2135.98 82.367  2124.13 142.128 2141.97 101.069 624.210 21.341 630.245 15.031 -6.034607      26.10335 
1 1 1 0 8  14  o 379.783 7.5933 771.829 30.767  759.770 52.785  778.034 37.865  375.632 13.171 381.008 9.3149 -5.376038      16.13215 
1 1 1 0 8  15  f 136.332 3.1653 99.211  4.6041  102.392 6.6460  96.275  6.3841  138.457 4.4990 134.259 4.4569 4.198425       6.332897 
1 1 1 0 8  16  o 94.466  2.8932 47.633  2.9160  50.932  4.2371  44.664  4.0191  97.654  4.0668 91.447  4.1194 6.207794       5.788682 
1 1 1 0 8  17  o 299.629 7.4610 481.160 23.851  496.185 33.751  466.172 33.709  303.601 10.420 294.193 10.740 9.407806       14.96388 
1 1 1 0 8  18  o 58.140  3.3353 18.111  2.0602  18.616  2.4334  16.832  3.8713  58.902  3.8942 55.662  6.6507 3.240505       7.706934 
1 1 1 0 8  19  o 30.096  3.6334 4.9089  1.1430  6.2783  1.7152  3.8149  1.5331  33.916  4.8806 26.195  5.6515 7.721006       7.467229 
1 1 1 0 8  20  o 10.255  4.4378 -0.1285 0.8927  1.1852  1.4214  -0.9840 1.1471  16.665  6.1097 9.8980  4.5833 6.766930       7.637770 
1 1 1 0 8  21  o 124.038 2.8850 82.167  3.8179  77.436  5.1695  87.845  5.6629  120.349 4.0261 128.174 4.1411 -7.824982      5.775644 
1 1 1 0 8  22  o 27.654  3.8022 4.1646  1.0921  2.5581  1.6342  5.4612  1.4681  21.733  6.5250 31.638  4.4739 -9.904966      7.911509 
1 1 1 0 8  23  o 153.859 3.2079 126.495 5.2659  121.985 7.0066  132.350 7.9829  150.985 4.3496 157.221 4.7591 -6.235947      6.447316 
1 1 1 0 8  24  o 443.839 11.104 1073.74 52.582  1097.32 73.400  1048.88 75.362  444.236 15.487 433.373 16.299 10.86285       22.48337 
1 1 1 0 8  25  o 257.470 5.5781 355.706 15.323  347.477 18.528  373.511 27.255  254.102 6.8344 262.270 9.7402 -8.167328      11.89879 
1 1 1 0 8  26  o 58.926  3.7150 18.647  2.3236  19.174  2.7281  17.254  4.4345  59.688  4.3129 56.052  7.6121 3.635887       8.749073 
1 1 1 0 8  27  o 223.152 6.5260 268.016 15.537  268.016 15.537  0.0000  0.0000  223.152 6.5260 ?       ?      0.000000       6.525994 
1 1 1 0 8  28  o 123.266 4.1598 81.363  5.4707  81.363  5.4707  0.0000  0.0000  123.266 4.1598 ?       ?      0.000000       4.159822 
1 1 1 0 8  29  o 53.331  11.020 16.141  6.0630  16.141  6.0630  0.0000  0.0000  53.331  11.020 ?       ?      0.000000       11.02015 
1 1 1 0 8  30  o 65.189  4.9904 22.947  3.4445  22.947  3.4445  0.0000  0.0000  65.189  4.9904 ?       ?      0.000000       4.990438 
1 1 1 0 8  31  o 148.277 5.2926 118.257 8.3727  118.257 8.3727  0.0000  0.0000  148.277 5.2926 ?       ?      0.000000       5.292597 
1 1 1 0 8  32  o 66.849  4.8791 24.161  3.4558  24.161  3.4558  0.0000  0.0000  66.849  4.8791 ?       ?      0.000000       4.879082 
1 1 1 0 8  33  o 23.262  7.2590 2.9352  1.9977  2.4408  2.2653  4.6646  4.2369  22.261  7.7631 30.319  10.614 -8.058603      13.15038 
1 1 1 0 8  34  f 18.556  7.5418 0.8217  2.3382  -1.1537 2.9359  4.2478  3.8664  17.279  7.7358 28.868  10.138 -11.58941      12.75223 
1 1 1 0 8  35  o 39.120  6.0272 8.5309  2.4348  9.2853  2.7671  5.9439  5.1240  40.687  6.6008 33.250  11.671 7.436775       13.40842 
1 1 1 0 8  36  o 32.231  7.5032 5.9974  2.5319  5.8982  2.6356  7.1830  9.1154  31.903  7.8069 38.242  15.109 -6.338667      17.00699 
1 1 1 0 8  37  o 214.809 5.6097 253.278 12.856  259.847 15.132  236.229 24.377  216.471 6.5519 198.357 11.569 18.11432       13.29567 
1 1 1 0 8  38  o 17.782  7.4143 0.5761  2.3377  -1.3168 2.6483  7.2535  4.9741  15.813  7.1876 34.599  11.515 -18.78691      13.57451 
1 1 1 0 8  39  o 103.621 4.2343 58.505  4.6811  55.671  5.3537  67.709  9.6465  100.673 4.9845 107.907 8.4465 -7.234398      9.807590 
1 1 1 0 8  40  o 46.008  5.4780 11.873  2.6361  12.482  2.9572  9.5182  5.8164  46.946  6.0446 38.169  12.440 8.776890       13.83113 
1 1 1 0 8  41  o 24.837  7.6877 3.6061  2.2457  3.1283  2.6176  4.9387  4.3713  23.851  8.3434 29.338  10.720 -5.486715      13.58463 
1 1 1 0 8  42  o 41.327  5.5225 9.6957  2.3740  9.0923  2.6707  11.968  5.1824  39.525  6.5636 42.451  11.258 -2.926182      13.03183 
1 1 1 0 9  -41 o 35.230  6.7289 7.2826  2.4369  6.5339  7.3565  7.3749  2.5828  33.339  13.438 35.286  7.1064 -1.946194      15.20156 
1 1 1 0 9  -40 o 78.712  5.2595 34.471  4.3914  30.622  8.9029  35.709  5.0483  67.880  12.762 79.641  5.9850 -11.76099      14.09543 
1 1 1 0 9  -39 o 68.464  5.3620 26.076  3.8853  31.475  7.5365  24.122  4.5343  71.770  10.124 65.143  6.6159 6.626518       12.09377 
1 1 1 0 9  -38 o 105.114 4.0434 60.094  4.5345  67.814  10.181  58.183  5.0646  107.437 8.9637 103.138 4.6026 4.298492       10.07631 
1 1 1 0 9  -37 o 10.674  5.2780 -4.8359 2.2127  0.0000  0.0000  -4.8359 2.2127  ?       ?      10.674  5.2780 0.000000       5.278028 
1 1 1 0 9  -36 o 92.256  4.5533 46.265  4.4817  0.0000  0.0000  46.265  4.4817  ?       ?      92.256  4.5533 0.000000       4.553257 
1 1 1 0 9  -35 o 79.941  4.0457 34.604  3.4393  39.395  8.1724  33.573  3.7914  82.735  9.4266 78.587  4.5413 4.148567       10.46350 
1 1 1 0 9  -34 o 112.480 4.7847 68.468  5.7418  85.586  10.677  61.503  6.8104  123.872 8.1241 105.995 6.0473 17.87715       10.12780 
1 1 1 0 9  -33 o 185.382 4.8256 185.516 9.5443  186.404 18.845  185.209 11.069  182.346 9.7217 184.845 5.6127 -2.498856      11.22557 
1 1 1 0 9  -32 o 110.304 4.0805 65.361  4.8021  69.578  10.031  64.107  5.4695  112.245 8.4382 109.118 4.6982 3.127174       9.657930 
1 1 1 0 9  -31 o 25.538  7.8285 3.5662  2.3352  4.5514  4.9673  3.2867  2.6457  31.223  11.425 25.157  8.3995 6.066444       14.18046 
1 1 1 0 9  -30 o 155.514 4.3648 129.758 7.2419  139.322 14.543  126.604 8.3510  159.625 8.5707 153.451 5.1009 6.174072       9.973726 
1 1 1 0 9  -29 o 123.907 5.0064 82.447  6.6183  58.666  8.7048  115.028 10.189  103.717 7.9266 146.014 6.5403 -42.29744      10.27651 
1 1 1 0 9  -28 o 22.894  5.6002 2.9289  1.3566  3.6398  1.5933  1.0551  2.5869  25.507  5.9618 19.947  7.9938 5.560423       9.972207 
1 1 1 0 9  -27 o 41.796  4.2222 9.4503  1.8569  6.6060  2.3675  13.998  2.9935  34.444  6.6834 50.740  5.6243 -16.29536      8.735074 
1 1 1 0 9  -26 o 20.018  5.9215 2.1846  1.3533  1.6117  1.6271  3.4703  2.4375  18.565  6.5711 25.482  8.0292 -6.917406      10.37531 
1 1 1 0 9  -25 o 32.139  6.5594 5.7579  2.1730  0.3837  4.8225  7.1270  2.4341  24.927  10.537 35.837  6.6098 -10.90971      12.43839 
1 1 1 0 9  -24 o 38.187  5.7491 8.0008  2.2697  11.497  4.7544  6.9688  2.5830  45.113  10.126 35.355  7.0946 9.758629       12.36433 
1 1 1 0 9  -23 o 115.330 3.1423 71.083  3.8665  64.315  5.4312  78.038  5.5056  109.584 4.6454 120.747 4.2737 -11.16338      6.312226 
1 1 1 0 9  -22 o 339.098 6.1437 617.373 22.227  577.844 31.538  656.381 31.330  326.837 9.0445 348.661 8.4223 -21.82413      12.35875 
1 1 1 0 9  -21 o 298.017 7.5139 478.035 23.891  478.035 23.891  0.0000  0.0000  298.017 7.5139 ?       ?      0.000000       7.513949 
1 1 1 0 9  -20 o 190.781 5.5732 195.045 11.344  195.045 11.344  0.0000  0.0000  190.781 5.5732 ?       ?      0.000000       5.573240 
1 1 1 0 9  -19 o 34.357  5.4582 6.4767  1.9338  6.4767  1.9338  0.0000  0.0000  34.357  5.4582 ?       ?      0.000000       5.458201 
1 1 1 0 9  -18 o 202.788 8.8557 221.474 19.160  0.0000  0.0000  221.474 19.160  ?       ?      202.788 8.8557 0.000000       8.855740 
1 1 1 0 9  -17 o 322.594 8.5901 559.658 29.565  567.401 42.248  552.228 41.388  323.476 12.242 319.158 12.155 4.317505       17.25092 
1 1 1 0 9  -16 o 66.276  10.183 24.200  6.9703  24.200  6.9703  0.0000  0.0000  66.276  10.183 ?       ?      0.000000       10.18337 
1 1 1 0 9  -15 o 141.698 5.5938 107.393 8.4566  105.725 12.449  108.823 11.524  140.118 8.3654 142.276 7.6194 -2.158188      11.31528 
1 1 1 0 9  -14 f 397.303 7.8812 845.947 33.407  909.164 59.295  816.548 40.436  410.038 13.554 389.871 9.7212 20.16650       16.67970 
1 1 1 0 9  -13 o 34.717  6.6861 6.6660  2.3867  17.254  7.5191  5.4797  2.5168  55.476  12.941 31.368  7.6003 24.10784       15.00782 
1 1 1 0 9  -12 o 313.346 6.6509 525.118 22.234  527.510 39.979  524.047 26.754  313.161 11.966 312.844 8.0155 0.3169861      14.40223 
1 1 1 0 9  -11 o 581.172 11.243 1813.76 69.715  1808.86 121.967 1816.13 84.963  576.386 19.834 580.618 13.716 -4.232605      24.11422 
1 1 1 0 9  -10 o 186.868 6.1026 186.611 12.167  161.952 17.502  209.673 16.925  173.610 9.4849 197.950 8.0142 -24.34050      12.41735 
1 1 1 0 9  -9  o 407.516 10.261 890.068 44.611  0.0000  0.0000  890.068 44.611  ?       ?      407.516 10.261 0.000000       10.26058 
1 1 1 0 9  -8  o 79.935  4.0936 34.199  3.4794  0.0000  0.0000  34.199  3.4794  ?       ?      79.935  4.0936 0.000000       4.093561 
1 1 1 0 9  -7  f 160.765 3.9155 137.957 6.7159  147.141 11.307  132.951 8.3480  165.946 6.3864 157.792 4.9588 8.153336       8.085480 
1 1 1 0 9  -6  o 37.714  4.0647 7.6803  1.6097  8.0424  2.4367  7.3999  2.1441  38.319  6.1696 36.799  5.6410 1.520035       8.359731 
1 1 1 0 9  -5  o 446.603 7.7839 1066.37 37.089  1066.44 52.582  1066.29 52.323  446.115 11.048 446.094 10.994 0.2090454E-01  15.58544 
1 1 1 0 9  -4  o 81.076  2.9938 35.077  2.5896  34.988  3.7813  35.155  3.5538  80.839  4.4008 81.050  4.1234 -0.2108765     6.030746 
1 1 1 0 9  -3  o 432.422 7.5328 999.487 34.753  1001.13 49.232  997.852 49.064  432.343 10.673 431.637 10.654 0.7059021      15.08066 
1 1 1 0 9  -2  o 208.163 4.0777 231.287 9.0561  242.477 12.923  220.489 12.695  213.080 5.6845 203.183 5.8561 9.897415       8.161338 
1 1 1 0 9  -1  o 258.297 4.7842 356.186 13.184  369.719 18.751  342.953 18.542  263.059 6.6809 253.347 6.8598 9.711700       9.575595 
1 1 1 0 9  0   o 111.639 3.0353 66.506  3.6152  69.448  5.2094  63.773  5.0213  114.063 4.2807 109.303 4.3058 4.760719       6.071623 
1 1 1 0 9  1   o 110.063 3.0430 64.642  3.5732  62.717  5.0526  66.568  5.0540  108.394 4.3691 111.674 4.2419 -3.280029      6.089547 
1 1 1 0 9  2   o 250.706 5.3839 335.632 14.401  341.242 17.878  325.265 24.302  252.727 6.6304 246.562 9.2381 6.164948       11.37123 
1 1 1 0 9  3   o 418.025 8.3219 934.454 37.115  954.769 45.703  895.108 63.604  422.295 10.144 408.097 14.608 14.19785       17.78467 
1 1 1 0 9  4   o 259.224 5.4935 358.851 15.193  370.587 18.830  336.955 25.719  263.359 6.7014 250.911 9.6076 12.44780       11.71392 
1 1 1 0 9  5   o 65.424  2.9556 22.840  2.0630  21.223  2.9786  24.332  2.8602  62.893  4.4680 67.399  3.9954 -4.505600      5.993888 
1 1 1 0 9  6   o 55.894  3.5835 16.742  2.1257  17.349  2.7157  15.783  3.4154  56.827  4.5166 54.022  6.0286 2.804382       7.532853 
1 1 1 0 9  7   o 287.521 5.1060 441.454 15.663  449.315 22.212  433.677 22.091  289.922 7.1808 284.825 7.2696 5.097229       10.21817 
1 1 1 0 9  8   o 48.652  3.1875 12.686  1.6454  13.924  2.4765  11.708  2.2015  50.859  4.6142 46.614  4.4819 4.245087       6.432618 
1 1 1 0 9  9   o 53.373  3.0411 15.252  1.7246  14.451  2.6169  15.867  2.2929  51.801  4.7893 54.373  3.9801 -2.572968      6.227255 
1 1 1 0 9  10  o 495.488 8.4581 1314.16 44.713  1293.18 63.306  1335.04 63.160  490.642 12.094 498.584 11.874 -7.941254      16.94807 
1 1 1 0 9  11  o 78.026  2.9825 32.492  2.4828  31.865  3.5177  33.113  3.5047  77.131  4.2917 78.639  4.1924 -1.507965      5.999551 
1 1 1 0 9  12  o 98.128  3.0075 51.393  3.1486  47.926  4.3537  55.195  4.5590  94.734  4.3075 101.667 4.2031 -6.933289      6.018356 
1 1 1 0 9  13  o 205.180 4.0260 224.814 8.8131  227.591 12.526  222.091 12.403  206.335 5.6899 203.825 5.7033 2.509445       8.056256 
1 1 1 0 9  14  o 166.747 3.6224 148.469 6.4443  147.066 9.1501  149.850 9.0776  165.874 5.1704 167.442 5.0814 -1.567902      7.249360 
1 1 1 0 9  15  o 265.424 4.8833 376.580 13.829  368.199 19.635  384.829 19.479  262.171 7.0197 268.059 6.8110 -5.888153      9.780915 
1 1 1 0 9  16  o 16.862  5.8384 1.3659  1.2802  1.2226  1.6276  1.5983  2.0729  17.442  6.5113 19.780  7.3553 -2.337152      9.823330 
1 1 1 0 9  17  o 74.346  3.6871 29.530  2.9246  27.337  4.1645  31.663  4.1081  71.255  5.5211 76.771  5.0437 -5.515755      7.478023 
1 1 1 0 9  18  o 36.031  4.1553 7.0318  1.5681  4.2329  2.3439  9.2993  2.1097  27.663  7.6731 41.410  4.8682 -13.74714      9.087129 
1 1 1 0 9  19  o 95.659  3.6548 48.902  3.7301  48.062  5.4189  49.659  5.1423  94.582  5.3924 96.189  5.0282 -1.607094      7.372962 
1 1 1 0 9  20  o 146.339 3.7733 114.477 5.8912  115.329 7.4944  113.100 9.5308  146.789 4.7854 145.205 6.1521 1.583878       7.794116 
1 1 1 0 9  21  o 116.764 3.3385 72.858  4.1589  70.712  5.3502  76.135  6.6110  114.959 4.3622 119.210 5.1979 -4.250687      6.785766 
1 1 1 0 9  22  o 310.086 5.7420 515.833 18.996  509.184 22.302  533.408 36.261  307.736 6.7926 313.065 10.856 -5.329498      12.80614 
1 1 1 0 9  23  o 16.327  5.2708 1.3862  1.0455  3.1355  1.5411  -0.1056 1.4231  23.715  6.0664 13.147  5.6456 10.56802       8.286979 
1 1 1 0 9  24  o 19.197  5.1449 2.0438  1.0752  1.8550  1.5243  2.2308  1.5167  19.119  6.3752 20.412  6.3179 -1.293318      8.975455 
1 1 1 0 9  25  o 248.830 4.9849 331.984 13.234  336.441 15.295  318.709 26.397  250.290 5.7277 241.834 10.231 8.456680       11.72496 
1 1 1 0 9  26  o 94.104  3.3454 47.354  3.3588  47.326  3.7746  47.462  7.3611  94.046  3.7619 93.484  7.4421 0.5626450      8.338902 
1 1 1 0 9  27  o 134.005 4.0625 96.150  5.8082  93.581  6.9949  101.853 10.423  132.083 4.9637 137.213 7.1447 -5.129822      8.699718 
1 1 1 0 9  28  o 125.174 3.5557 83.838  4.7486  86.516  5.4505  75.404  9.6732  127.103 4.0193 117.801 7.7397 9.302780       8.721085 
1 1 1 0 9  29  o 84.058  4.3083 37.976  3.8508  40.146  4.9053  34.491  6.2164  86.260  5.3565 79.499  7.4147 6.760841       9.147118 
1 1 1 0 9  30  f 52.738  4.0462 14.997  2.2593  13.713  2.4853  21.108  5.4228  50.322  4.6828 61.702  8.4604 -11.38010      9.669882 
1 1 1 0 9  31  o 148.397 4.4190 118.287 6.9963  120.949 8.3784  112.156 12.716  149.848 5.2407 143.007 8.3710 6.840775       9.876184 
1 1 1 0 9  32  o 205.638 5.1589 228.111 11.318  220.065 13.673  245.626 20.173  201.396 6.3635 211.038 8.9595 -9.641891      10.98942 
1 1 1 0 9  33  o 115.405 4.2165 71.693  5.1916  73.654  6.1435  66.796  9.7097  116.778 4.9310 109.668 8.3616 7.110596       9.707239 
1 1 1 0 9  34  o 212.123 5.3869 244.439 12.191  240.235 14.670  253.822 21.918  209.376 6.5672 211.925 9.6936 -2.548569      11.70875 
1 1 1 0 9  35  o 69.279  4.6419 26.137  3.4111  25.252  3.9479  28.744  6.7757  67.810  5.5045 70.667  9.2055 -2.857162      10.72565 
1 1 1 0 9  36  o 108.449 4.2467 63.777  4.9137  62.970  5.6986  66.117  9.7020  107.437 4.9715 107.535 8.5263 -0.9746552E-01 9.869851 
1 1 1 0 9  37  o 38.413  6.4930 8.4180  2.5662  7.5792  2.8471  12.050  5.9248  35.992  7.6502 43.389  12.258 -7.397316      14.44918 
1 1 1 0 9  38  o 42.309  7.3467 10.399  3.1960  10.360  3.3933  10.704  9.5115  41.992  7.8630 40.475  15.594 1.516670       17.46412 
1 1 1 0 9  39  o 108.251 5.4727 65.084  6.3001  70.669  7.0837  43.947  13.781  112.430 5.9264 76.417  17.305 36.01239       18.29147 
1 1 1 0 9  40  o 21.411  8.2572 2.0366  2.6690  2.7710  2.8789  -2.4558 7.1202  23.378  8.6731 24.916  11.496 -1.537739      14.40050 
1 1 1 0 9  41  o 22.800  7.6553 2.9444  2.1978  2.2636  2.4035  6.4194  5.4299  21.313  7.9212 32.180  11.917 -10.86662      14.30907 
1 1 1 0 10 -41 o 48.792  5.7581 13.613  2.9397  0.0000  0.0000  13.613  2.9397  ?       ?      48.792  5.7581 0.000000       5.758110 
1 1 1 0 10 -40 o 48.454  5.3950 13.237  2.7416  4.2823  7.8566  14.479  2.9255  31.264  13.341 50.645  5.5029 -19.38031      14.43120 
1 1 1 0 10 -39 o 24.782  7.8945 3.5707  2.3514  9.5260  6.0039  2.4916  2.5556  37.775  12.653 22.217  8.1851 15.55785       15.06947 
1 1 1 0 10 -38 o 43.403  5.6842 10.628  2.5689  9.8524  5.3573  10.860  2.9274  38.891  11.845 43.530  6.5027 -4.638618      13.51275 
1 1 1 0 10 -37 o 26.339  7.7018 4.0640  2.3011  3.3854  4.6624  4.2826  2.6458  27.369  10.808 27.041  8.3403 0.3279934      13.65211 
1 1 1 0 10 -36 o 16.045  7.5645 -3.2531 3.3642  0.0000  0.0000  -3.2531 3.3642  ?       ?      16.045  7.5645 0.000000       7.564478 
1 1 1 0 10 -35 f 118.434 5.0337 76.596  6.3605  82.035  11.334  74.095  7.6847  119.348 8.9664 115.612 6.2534 3.735703       10.93166 
1 1 1 0 10 -34 o 26.324  8.7986 3.7780  2.9032  2.6128  4.8237  4.4398  3.6353  27.132  10.901 28.615  9.8425 -1.482334      14.68693 
1 1 1 0 10 -33 o 109.390 3.9477 64.483  4.6073  65.717  9.9670  64.147  5.1958  108.043 8.7209 108.950 4.4699 -0.9075012     9.799691 
1 1 1 0 10 -32 o 47.682  4.8366 12.400  2.4264  4.9677  6.6316  13.549  2.6072  33.719  13.012 49.833  4.9701 -16.11472      13.92920 
1 1 1 0 10 -31 o 21.115  6.7337 2.3831  1.7104  0.4170  2.0465  6.9379  3.1150  16.774  6.9609 34.847  8.4628 -18.07263      10.95781 
1 1 1 0 10 -30 o 62.108  3.9070 20.774  2.5757  19.086  4.0467  21.924  3.3395  59.005  6.5380 63.631  4.9584 -4.625286      8.205504 
1 1 1 0 10 -29 o 110.545 4.1003 65.537  4.8359  62.041  5.7823  73.674  8.8212  107.409 5.0459 116.371 7.1394 -8.962372      8.742536 
1 1 1 0 10 -28 o 79.034  3.2612 33.420  2.7499  27.937  3.9469  38.592  3.8335  71.917  5.1786 84.844  4.2350 -12.92669      6.689787 
1 1 1 0 10 -27 o 97.509  3.2378 50.854  3.3683  45.048  4.8044  56.467  4.7237  91.483  4.9407 102.644 4.3134 -11.16129      6.558675 
1 1 1 0 10 -26 o 152.740 3.5439 124.816 5.7750  112.774 8.2437  136.420 8.0927  144.918 5.3318 159.496 4.7558 -14.57782      7.144616 
1 1 1 0 10 -25 o 331.471 8.2284 594.984 29.099  549.787 39.772  647.053 42.688  316.161 11.791 343.102 11.662 -26.94125      16.58368 
1 1 1 0 10 -24 o 193.338 5.8489 200.862 12.065  0.0000  0.0000  200.862 12.065  ?       ?      193.338 5.8489 0.000000       5.848917 
1 1 1 0 10 -23 o 256.341 6.9878 354.041 19.111  0.0000  0.0000  354.041 19.111  ?       ?      256.341 6.9878 0.000000       6.987766 
1 1 1 0 10 -22 o 215.909 5.0017 249.886 11.522  286.844 21.865  235.680 13.556  230.121 8.9059 209.444 6.0667 20.67714       10.77590 
1 1 1 0 10 -21 o 112.895 4.0599 68.195  4.8900  47.075  10.356  74.254  5.5474  92.399  10.704 117.772 4.4149 -25.37318      11.57832 
1 1 1 0 10 -20 o 180.604 3.8547 174.442 7.4275  171.412 10.645  177.317 10.369  178.780 5.5809 181.874 5.3435 -3.093521      7.726540 
1 1 1 0 10 -19 o 172.800 3.8546 159.665 7.1063  166.829 10.264  153.070 9.8485  176.426 5.4530 168.993 5.4623 7.432617       7.718315 
1 1 1 0 10 -18 o 121.559 4.0729 79.019  5.2822  70.227  11.286  81.485  5.9773  113.626 9.3938 123.405 4.5399 -9.778198      10.43338 
1 1 1 0 10 -17 o 276.296 7.0922 410.028 20.906  447.973 31.497  380.144 27.952  287.728 10.260 265.189 9.8793 22.53934       14.24348 
1 1 1 0 10 -16 o 54.191  5.1904 15.861  2.9642  17.402  6.3741  15.436  3.3483  55.737  11.109 53.342  5.9867 2.394791       12.61936 
1 1 1 0 10 -15 f 181.782 5.5433 176.900 10.751  172.775 17.144  179.573 13.802  178.914 9.0105 182.949 7.0710 -4.034744      11.45373 
1 1 1 0 10 -14 o 65.841  4.0902 23.255  2.8590  21.355  6.8696  23.652  3.1442  62.038  10.770 66.369  4.4664 -4.331310      11.65897 
1 1 1 0 10 -13 o 374.789 7.7209 753.454 30.873  746.750 54.794  756.571 37.369  370.869 13.848 375.088 9.3381 -4.218170      16.70238 
1 1 1 0 10 -12 o 214.894 5.2127 246.902 11.951  235.582 22.378  251.419 14.136  209.273 10.023 216.759 6.1127 -7.485947      11.73951 
1 1 1 0 10 -11 o 129.299 4.0594 89.293  5.5999  89.607  11.174  89.188  6.4713  129.033 8.1586 129.197 4.6947 -0.1642456     9.412958 
1 1 1 0 10 -10 o 71.880  6.3903 27.854  4.8495  22.532  7.5267  31.632  6.3412  63.757  11.487 76.443  7.8886 -12.68607      13.93527 
1 1 1 0 10 -9  o 331.818 7.2265 589.229 25.583  525.753 45.480  618.610 30.943  312.156 13.656 339.775 8.5357 -27.61969      16.10433 
1 1 1 0 10 -8  o 48.255  3.9622 12.516  2.0219  11.147  2.5941  14.637  3.2273  45.346  5.4726 51.995  5.9235 -6.649063      8.064603 
1 1 1 0 10 -7  o 206.645 4.9064 228.086 10.817  223.523 13.046  238.122 19.350  204.504 5.9794 210.863 8.6010 -6.358627      10.47523 
1 1 1 0 10 -6  o 121.662 3.9583 79.022  5.1380  74.860  6.0684  89.561  9.6560  118.393 4.8042 129.221 7.0303 -10.82838      8.515042 
1 1 1 0 10 -5  o 299.806 6.4136 480.435 20.515  495.130 24.930  449.610 36.106  304.225 7.6806 289.363 11.695 14.86224       13.99187 
1 1 1 0 10 -4  f 186.734 5.6495 186.289 11.255  198.861 15.119  170.658 16.858  192.833 7.3486 178.535 8.8503 14.29768       11.50346 
1 1 1 0 10 -3  o 256.055 6.8070 350.489 18.596  351.916 25.334  348.822 27.382  256.347 9.2631 255.129 10.059 1.218185       13.67476 
1 1 1 0 10 -2  o 658.537 15.470 2338.14 108.690 2248.00 152.602 2430.94 154.845 642.086 22.276 668.054 21.725 -25.96808      31.11603 
1 1 1 0 10 -1  o 160.316 5.0777 137.259 8.6850  141.039 11.485  132.210 13.273  162.443 6.6269 157.010 7.9492 5.433182       10.34914 
1 1 1 0 10 0   o 66.934  4.2052 24.013  2.9878  26.249  3.5789  18.869  5.4274  69.946  4.8253 58.707  8.9480 11.23845       10.16616 
1 1 1 0 10 1   o 65.928  4.4840 23.314  3.1353  23.284  3.7074  23.391  5.8749  65.810  5.3258 65.555  8.6079 0.2553558      10.12229 
1 1 1 0 10 2   o 298.216 6.2866 475.251 20.002  463.755 24.330  499.220 35.130  294.453 7.7448 305.121 10.792 -10.66809      13.28310 
1 1 1 0 10 3   o 243.661 6.3808 317.297 16.588  306.613 22.572  329.844 24.459  239.320 8.8401 248.180 9.2374 -8.860535      12.78584 
1 1 1 0 10 4   o 504.142 9.9520 1362.07 53.529  1301.49 65.405  1484.97 93.153  492.161 12.456 524.229 16.655 -32.06818      20.79793 
1 1 1 0 10 5   o 194.277 5.6643 201.654 11.741  201.654 11.741  0.0000  0.0000  194.277 5.6643 ?       ?      0.000000       5.664279 
1 1 1 0 10 6   o 162.055 4.1264 140.214 7.1343  145.355 8.6304  129.119 12.678  164.970 4.9035 155.349 7.6494 9.620468       9.086134 
1 1 1 0 10 7   o 191.427 4.6597 195.705 9.5166  199.805 11.541  186.994 16.821  193.373 5.5942 186.872 8.4369 6.500107       10.12302 
1 1 1 0 10 8   o 99.297  4.3274 52.654  4.5844  52.654  4.5844  0.0000  0.0000  99.297  4.3274 ?       ?      0.000000       4.327384 
1 1 1 0 10 9   o 441.689 15.681 1056.42 73.897  1056.42 73.897  0.0000  0.0000  441.689 15.681 ?       ?      0.000000       15.68136 
1 1 1 0 10 10  o 50.475  4.2402 13.703  2.2623  14.938  2.5912  9.7464  4.6393  52.673  4.6590 41.779  10.438 10.89434       11.43066 
1 1 1 0 10 11  o 227.542 4.3795 276.589 10.632  265.780 15.050  287.357 15.022  222.879 6.3289 231.776 6.0747 -8.897751      8.772571 
1 1 1 0 10 12  o 179.757 3.6931 172.567 7.0827  176.168 10.053  169.018 9.9803  181.522 5.1909 177.795 5.2614 3.726974       7.391050 
1 1 1 0 10 13  o 217.110 4.1822 251.859 9.6875  233.633 13.710  270.036 13.691  208.911 6.1509 224.651 5.7122 -15.74059      8.394190 
1 1 1 0 10 14  o 354.286 6.2380 672.279 23.579  645.789 33.425  698.519 33.266  346.471 9.0423 360.467 8.6500 -13.99612      12.51344 
1 1 1 0 10 15  o 97.374  3.4793 50.651  3.6146  49.501  4.2920  53.456  6.7039  96.233  4.1803 99.676  6.3369 -3.442795      7.591507 
1 1 1 0 10 16  o 147.133 3.3473 115.645 5.2544  112.544 7.4210  118.761 7.4408  145.040 4.7957 149.002 4.6806 -3.962128      6.701233 
1 1 1 0 10 17  o 53.050  3.2544 15.091  1.8331  14.434  2.6234  15.718  2.5623  51.714  4.8101 54.022  4.4863 -2.308567      6.577493 
1 1 1 0 10 18  o 41.352  3.6941 9.2127  1.6126  9.5549  2.2711  8.8648  2.2903  41.923  5.1883 40.313  5.4660 1.610218       7.536306 
1 1 1 0 10 19  o 98.224  2.8513 51.533  2.9880  48.548  3.9468  55.542  4.5736  95.284  3.8824 101.895 4.2071 -6.610901      5.724718 
1 1 1 0 10 20  o 186.101 3.4463 185.128 6.8428  187.646 9.1367  181.912 10.326  187.218 4.5742 184.230 5.2537 2.987503       6.965958 
1 1 1 0 10 21  o 102.860 2.8554 56.524  3.1336  56.146  4.3044  56.950  4.5707  102.447 3.9382 103.161 4.1528 -0.7144165     5.723186 
1 1 1 0 10 22  f 59.385  3.1306 18.901  1.9765  20.856  3.2338  17.735  2.4972  62.190  4.9138 57.420  4.1033 4.769875       6.401766 
1 1 1 0 10 23  o 185.274 3.9039 183.687 7.7167  189.543 11.314  178.593 10.552  187.886 5.6442 182.424 5.4216 5.461960       7.826286 
1 1 1 0 10 24  o 92.126  3.0456 45.365  2.9935  47.551  4.5421  43.687  3.9803  94.207  4.5191 90.331  4.1300 3.875801       6.121987 
1 1 1 0 10 25  f 293.470 4.9320 461.930 15.442  450.917 20.267  477.173 23.844  289.348 6.5651 297.211 7.5194 -7.863190      9.982095 
1 1 1 0 10 26  o 81.278  2.8378 35.307  2.4608  35.451  3.3999  35.149  3.5663  81.374  3.9161 80.906  4.1455 0.4689178      5.702748 
1 1 1 0 10 27  o 58.183  3.0672 18.152  1.8972  16.156  2.5886  20.467  2.7887  54.716  4.4735 61.655  4.2657 -6.939342      6.181328 
1 1 1 0 10 28  o 24.039  6.7019 3.2114  1.7834  3.0587  1.9251  4.1345  4.7346  23.649  7.0780 30.297  11.144 -6.647694      13.20183 
1 1 1 0 10 29  f 73.446  3.4601 28.886  2.7113  30.280  3.0787  24.066  5.7232  75.066  3.8572 65.959  8.3177 9.106987       9.168546 
1 1 1 0 10 30  f 151.980 4.5357 124.156 7.3545  124.156 7.3545  0.0000  0.0000  151.980 4.5357 ?       ?      0.000000       4.535655 
1 1 1 0 10 31  o 94.751  4.0053 48.229  4.0489  49.165  4.8255  46.004  7.4427  95.533  4.7344 91.383  7.7057 4.150200       9.043886 
1 1 1 0 10 32  o 62.734  4.3107 21.299  2.8677  20.136  3.2845  25.030  5.8822  60.811  5.1098 66.775  8.4454 -5.963886      9.870896 
1 1 1 0 10 33  o 44.553  5.8587 10.998  2.7173  11.016  3.1957  10.951  5.1634  44.251  7.0018 42.807  11.183 1.443794       13.19395 
1 1 1 0 10 34  o 128.015 8.1382 92.285  11.057  0.0000  0.0000  92.285  11.057  ?       ?      128.015 8.1382 0.000000       8.138169 
1 1 1 0 10 35  o 27.088  11.271 2.0427  5.3863  0.0000  0.0000  2.0427  5.3863  ?       ?      27.088  11.271 0.000000       11.27110 
1 1 1 0 10 36  o 77.933  6.9870 34.333  5.7478  31.631  7.7620  37.614  8.5527  72.467  10.332 79.050  10.393 -6.582596      14.65475 
1 1 1 0 10 37  o 41.644  9.7955 10.666  4.2792  16.963  6.5477  5.9705  5.6537  51.161  12.172 32.430  12.130 18.73137       17.18430 
1 1 1 0 10 38  o 13.486  6.5683 -4.9726 3.0421  -6.3138 3.9902  -3.1109 4.7010  15.429  7.5167 19.683  9.1701 -4.253597      11.85712 
1 1 1 0 10 39  o 47.266  9.0717 13.617  4.4083  7.0059  6.1050  20.820  6.3723  33.751  12.608 57.328  10.815 -23.57695      16.61131 
1 1 1 0 10 40  o 15.066  7.3597 -6.2947 3.9001  -7.7218 4.1575  4.1702  11.259  14.924  7.3518 33.825  15.146 -18.90169      16.83576 
1 1 1 0 10 41  o 26.661  10.921 3.3061  4.9510  1.8138  5.5852  8.7810  10.697  25.641  11.098 36.010  15.471 -10.36868      19.04023 
1 1 1 0 11 -40 o 73.957  5.8373 31.167  4.5685  34.861  7.7282  29.182  5.6641  73.924  10.060 69.929  7.7206 3.994965       12.68121 
1 1 1 0 11 -39 o 24.740  9.0172 3.3512  3.0898  6.9137  4.7725  0.7804  4.0541  32.789  11.277 22.039  9.4973 10.74974       14.74373 
1 1 1 0 11 -38 o 43.089  8.2689 11.155  3.6631  0.0000  0.0000  11.155  3.6631  ?       ?      43.089  8.2689 0.000000       8.268900 
1 1 1 0 11 -37 f 35.155  8.7733 7.5325  3.2801  0.0000  0.0000  7.5325  3.2801  ?       ?      35.155  8.7733 0.000000       8.773285 
1 1 1 0 11 -36 f 58.466  6.2967 19.320  3.8658  0.0000  0.0000  19.320  3.8658  ?       ?      58.466  6.2967 0.000000       6.296738 
1 1 1 0 11 -35 o 27.326  8.7293 4.3183  2.8735  0.0000  4.8376  6.6726  3.5719  23.286  10.199 33.201  9.5633 -9.915291      13.98162 
1 1 1 0 11 -34 o 59.202  4.6523 19.200  2.9148  17.148  7.1356  19.611  3.1934  51.709  12.960 59.694  5.0619 -7.985527      13.91318 
1 1 1 0 11 -33 o 23.449  7.5538 3.0235  2.1483  3.7772  4.8732  2.8417  2.3934  28.922  11.156 23.263  7.9871 5.659754       13.72082 
1 1 1 0 11 -32 o 59.794  3.9734 19.363  2.5203  13.404  3.9788  23.356  3.2571  48.523  7.9619 65.512  4.6911 -16.98860      9.241112 
1 1 1 0 11 -31 o 41.631  6.8996 9.7270  2.9572  7.6834  5.6079  10.514  3.4804  36.840  12.226 43.030  7.8711 -6.190418      14.54023 
1 1 1 0 11 -30 o 127.204 3.5746 86.837  4.8512  80.423  5.9123  100.054 8.4871  122.194 4.5351 135.859 5.8553 -13.66518      7.406153 
1 1 1 0 11 -29 o 23.089  6.5606 2.9668  1.6922  2.0976  1.8656  7.0010  4.0193  20.512  7.0511 35.092  10.155 -14.58006      12.36310 
1 1 1 0 11 -28 o 57.293  3.4844 17.647  2.1198  17.263  2.6868  18.280  3.4499  56.518  4.4928 57.956  5.6513 -1.438095      7.219645 
1 1 1 0 11 -27 o 120.333 3.3115 77.498  4.2514  70.582  5.9585  84.670  6.0679  114.619 4.8725 125.599 4.5282 -10.97967      6.651792 
1 1 1 0 11 -26 o 21.635  8.0477 1.9644  2.4819  -0.8922 5.0005  2.8982  2.8589  23.742  10.385 24.632  8.7111 -0.8907833     13.55496 
1 1 1 0 11 -25 o 30.196  6.9321 5.1154  2.1861  8.2070  5.0108  4.3886  2.4295  38.313  11.408 28.063  7.8217 10.25043       13.83218 
1 1 1 0 11 -24 f 146.281 3.4736 114.470 5.4212  115.640 7.7310  113.338 7.6040  146.817 4.9356 145.353 4.9034 1.463867       6.957216 
1 1 1 0 11 -23 o 18.324  6.1638 1.6892  1.4249  2.3587  1.8159  0.6165  2.2985  21.305  6.9515 18.156  7.4394 3.149218       10.18175 
1 1 1 0 11 -22 o 15.890  6.1267 0.8858  1.4691  -0.5422 1.7416  4.4095  2.7357  13.725  6.0618 28.341  8.4274 -14.61596      10.38105 
1 1 1 0 11 -21 o 21.832  6.2558 2.6224  1.5320  4.3083  2.0107  0.2890  2.3655  27.741  6.8375 17.749  7.4343 9.992275       10.10050 
1 1 1 0 11 -20 f 197.571 4.5581 209.082 9.6081  194.814 16.034  217.075 12.002  189.934 7.9124 201.105 5.5936 -11.17180      9.689918 
1 1 1 0 11 -19 o 236.004 6.4263 299.407 16.181  0.0000  0.0000  299.407 16.181  ?       ?      236.004 6.4263 0.000000       6.426293 
1 1 1 0 11 -18 o 78.151  4.1819 32.773  3.4742  37.804  7.8319  31.541  3.8765  83.135  8.9721 76.595  4.7674 6.540848       10.16006 
1 1 1 0 11 -17 o 219.898 6.3120 259.644 14.809  252.950 22.837  264.501 19.452  216.017 9.9090 221.439 8.2337 -5.422897      12.88341 
1 1 1 0 11 -16 o 52.815  4.8131 15.056  2.6824  24.058  6.2736  13.042  2.9673  66.131  9.1356 48.984  5.7898 17.14746       10.81577 
1 1 1 0 11 -15 o 117.006 4.0241 73.202  5.0235  68.869  10.075  74.636  5.7953  112.739 8.4373 118.104 4.5992 -5.364601      9.609412 
1 1 1 0 11 -14 o 173.397 4.5457 160.837 8.4094  162.343 16.074  160.269 9.8676  173.351 8.7189 172.999 5.3462 0.3526459      10.22743 
1 1 1 0 11 -13 o 86.119  3.9541 39.641  3.6331  49.770  7.8221  36.855  4.1025  95.931  7.7076 82.877  4.6586 13.05471       9.006112 
1 1 1 0 11 -12 o 175.925 5.5489 165.692 10.415  156.029 16.382  172.247 13.493  169.978 9.0661 179.174 7.0584 -9.195404      11.48976 
1 1 1 0 11 -11 o 271.086 7.9083 394.643 22.872  302.417 33.850  472.125 31.027  235.437 13.533 295.972 9.8257 -60.53526      16.72384 
1 1 1 0 11 -10 o 194.933 9.0048 204.320 18.728  204.320 18.728  0.0000  0.0000  194.933 9.0048 ?       ?      0.000000       9.004835 
1 1 1 0 11 -9  o 335.669 7.1860 603.881 25.735  565.955 45.974  621.188 31.057  323.119 13.336 340.113 8.5587 -16.99454      15.84623 
1 1 1 0 11 -8  o 199.881 4.1546 213.436 8.8597  212.651 12.684  214.185 12.380  199.359 5.9636 200.093 5.7993 -0.7341919     8.318438 
1 1 1 0 11 -7  o 123.976 3.4173 82.067  4.5201  80.199  6.5008  83.816  6.2892  122.494 4.9743 125.239 4.7069 -2.744736      6.848250 
1 1 1 0 11 -6  o 97.450  3.3380 50.701  3.4705  49.388  4.8940  52.030  4.9222  96.138  4.7714 98.680  4.6753 -2.541512      6.680167 
1 1 1 0 11 -5  o 246.497 4.7345 324.634 12.451  292.872 17.756  355.365 17.465  233.898 7.1152 257.739 6.3514 -23.84096      9.537594 
1 1 1 0 11 -4  o 162.165 3.6507 140.410 6.3163  147.592 9.0274  133.521 8.8408  166.191 5.0913 158.063 5.2425 8.128296       7.307856 
1 1 1 0 11 -3  o 27.941  7.2226 4.3354  2.1688  4.1662  2.8359  4.5739  3.3661  27.938  8.6376 29.548  9.4489 -1.609350      12.80194 
1 1 1 0 11 -2  o 90.919  3.4401 44.130  3.3370  45.193  4.6167  42.967  4.8288  91.856  4.7269 89.531  5.0761 2.324684       6.936152 
1 1 1 0 11 -1  o 375.767 6.6519 755.311 26.668  739.817 37.816  770.638 37.613  371.353 9.5448 379.064 9.3004 -7.710663      13.32665 
1 1 1 0 11 0   o 154.821 3.6039 127.969 5.9529  122.160 8.3907  133.856 8.4470  151.201 5.2014 158.284 5.0020 -7.083054      7.216255 
1 1 1 0 11 1   o 191.097 3.9650 194.996 8.0840  190.818 11.478  199.108 11.387  188.940 5.6942 193.012 5.5297 -4.071716      7.937360 
1 1 1 0 11 2   o 19.250  7.4326 1.2707  2.1645  0.9522  2.9274  1.6547  3.2149  20.878  8.4554 22.991  9.0077 -2.113485      12.35443 
1 1 1 0 11 3   o 39.709  5.2319 8.5718  2.1626  7.1896  3.1950  9.7406  2.9379  35.913  8.4751 42.146  6.7623 -6.232491      10.84238 
1 1 1 0 11 4   o 137.271 4.3281 100.645 6.3387  92.144  8.7681  109.952 9.1743  131.256 6.2613 143.395 5.9967 -12.13921      8.669747 
1 1 1 0 11 5   o 409.713 7.0881 898.613 30.984  882.965 43.906  914.136 43.730  405.388 10.151 412.543 9.9353 -7.155426      14.20431 
1 1 1 0 11 6   o 147.204 3.4465 115.696 5.4129  123.638 7.6785  107.850 7.6316  152.114 4.7313 142.055 5.0354 10.05885       6.909449 
1 1 1 0 11 7   o 289.657 5.3054 448.563 16.396  438.087 23.255  458.917 23.119  285.919 7.6234 292.675 7.4039 -6.756287      10.62704 
1 1 1 0 11 8   o 177.945 3.7271 169.112 7.0759  157.736 10.007  180.490 10.007  171.740 5.4612 183.739 5.1048 -11.99895      7.475589 
1 1 1 0 11 9   o 416.929 8.4620 933.330 37.641  922.418 66.312  938.517 45.721  411.588 15.101 417.450 10.266 -5.861511      18.25977 
1 1 1 0 11 10  o 266.096 4.9822 378.642 14.145  372.907 20.037  384.340 19.970  263.739 7.1210 267.775 6.9899 -4.036743      9.978389 
1 1 1 0 11 11  o 78.755  3.0385 33.119  2.5530  29.854  3.4859  36.896  3.7495  74.603  4.3991 82.977  4.2497 -8.373795      6.116493 
1 1 1 0 11 12  o 69.440  3.0932 25.751  2.2916  26.495  3.1308  24.893  3.3634  70.279  4.1946 68.067  4.6595 2.211418       6.269446 
1 1 1 0 11 13  o 32.873  5.3327 5.9325  1.8062  4.7385  2.1205  9.0888  3.4477  29.137  6.9236 40.380  8.2808 -11.24263      10.79392 
1 1 1 0 11 14  o 23.450  6.4064 3.0435  1.6482  2.1312  1.9292  5.5098  3.1719  20.875  7.1706 31.575  8.9859 -10.69962      11.49624 
1 1 1 0 11 15  o 245.614 5.3448 323.136 14.006  317.255 17.149  334.917 24.272  243.104 6.6119 249.072 9.1337 -5.967422      11.27572 
1 1 1 0 11 16  o 17.514  6.5154 1.2551  1.6269  0.9896  1.9140  1.9460  3.0880  17.730  6.9492 23.159  8.8949 -5.429062      11.28763 
1 1 1 0 11 17  o 16.419  5.7565 1.2740  1.2463  0.0414  1.8537  2.2910  1.6837  15.358  6.5145 20.892  6.6829 -5.534110      9.332682 
1 1 1 0 11 18  o 187.497 3.8589 188.025 7.7194  193.973 10.989  182.231 10.846  190.199 5.4155 184.335 5.5148 5.864075       7.729228 
1 1 1 0 11 19  o 18.209  5.4901 1.7912  1.1551  0.7904  1.6437  2.7677  1.6236  16.273  6.4203 22.438  6.4432 -6.165415      9.095869 
1 1 1 0 11 20  o 35.470  5.4810 6.9068  2.0073  6.3371  2.1424  11.000  5.7427  33.824  6.1640 44.057  11.926 -10.23337      13.42436 
1 1 1 0 11 21  o 196.236 3.6704 205.998 7.6846  205.346 10.225  206.845 11.649  195.713 4.8967 196.286 5.5627 -0.5726624     7.410940 
1 1 1 0 11 22  o 308.334 5.6827 510.692 18.694  490.833 26.904  529.232 25.994  301.058 8.3760 312.931 7.7858 -11.87238      11.43577 
1 1 1 0 11 23  o 81.001  2.7901 35.062  2.4112  35.762  3.3000  34.260  3.5318  81.746  3.7838 79.878  4.1586 1.868256       5.622394 
1 1 1 0 11 24  o 113.329 4.3340 68.814  5.2402  72.646  6.8195  63.288  8.1885  116.287 5.4966 108.052 7.1434 8.235168       9.013350 
1 1 1 0 11 25  o 48.904  3.8783 12.885  2.0069  7.3554  3.5994  15.380  2.4176  36.075  9.2943 53.404  4.2791 -17.32874      10.23210 
1 1 1 0 11 26  o 50.174  4.1334 13.581  2.1930  -1.9110 6.6214  15.490  2.3241  26.496  11.755 53.611  4.0943 -27.11481      12.44760 
1 1 1 0 11 27  o 133.913 4.1810 96.164  5.9735  78.022  12.784  101.231 6.7564  118.705 10.193 137.318 4.6117 -18.61328      11.18805 
1 1 1 0 11 28  o 100.527 3.4468 54.129  3.6968  53.324  6.0143  54.618  4.6867  99.270  5.7025 100.858 4.3555 -1.588547      7.175575 
1 1 1 0 11 29  o 96.569  5.2837 50.446  5.4231  52.255  7.4890  48.451  7.8635  97.707  7.2356 93.825  7.9298 3.882233       10.73473 
1 1 1 0 11 30  o 51.778  8.3627 15.107  4.4623  15.107  4.4623  0.0000  0.0000  51.778  8.3627 ?       ?      0.000000       8.362736 
1 1 1 0 11 31  o 63.169  4.4100 21.624  2.9535  19.345  3.5323  26.921  5.3844  59.429  5.6386 69.617  7.3609 -10.18834      9.272338 
1 1 1 0 11 32  o 62.827  3.7060 21.328  2.4731  21.048  2.7896  22.359  5.3456  62.293  4.2224 62.859  8.1636 -0.5657845     9.190897 
1 1 1 0 11 33  o 26.361  7.9659 3.9557  2.4298  5.9409  3.0227  0.3295  4.0852  31.850  8.6649 22.321  9.5746 9.528801       12.91333 
1 1 1 0 11 34  o 22.622  8.1343 2.5618  2.5027  3.3240  2.9661  0.6780  4.6632  25.141  8.8749 23.910  10.242 1.231024       13.55240 
1 1 1 0 11 35  o 81.146  4.7369 36.119  4.0831  36.013  5.1680  36.295  6.6607  80.323  6.0755 79.402  7.9701 0.9210968      10.02171 
1 1 1 0 11 36  o 70.423  4.7146 27.300  3.5219  26.432  4.0336  30.087  7.2248  68.890  5.5346 70.504  9.8757 -1.614090      11.32081 
1 1 1 0 11 37  o 157.202 4.9271 136.139 8.2636  141.469 9.9552  124.328 14.819  159.207 5.8609 143.571 9.7320 15.63600       11.36057 
1 1 1 0 11 38  o 16.640  7.3700 -0.4644 2.5922  0.6042  2.8667  -5.2563 6.0704  19.133  8.1076 20.970  9.9674 -1.837433      12.84843 
1 1 1 0 11 39  o 25.799  8.2730 3.9574  2.5790  4.9777  2.8199  -1.2611 6.3775  28.534  8.5723 24.268  11.078 4.265831       14.00771 
1 1 1 0 11 40  o 18.695  7.8800 0.7680  2.6848  2.2716  2.9810  -5.6882 6.1772  22.132  8.6730 20.479  9.8211 1.652624       13.10249 
1 1 1 0 12 -39 f 31.002  9.4659 6.1799  3.4181  0.6615  7.6674  7.5486  3.8186  27.068  12.275 33.920  9.9222 -6.851389      15.78399 
1 1 1 0 12 -38 o 19.483  8.3364 0.5646  3.0830  1.2908  5.8037  0.2790  3.6388  25.628  11.200 20.409  8.8950 5.219425       14.30245 
1 1 1 0 12 -37 o 80.816  11.709 42.359  9.8020  0.0000  0.0000  42.359  9.8020  ?       ?      80.816  11.709 0.000000       11.70933 
1 1 1 0 12 -36 o 25.307  9.1853 3.4515  3.2011  3.6802  6.0846  3.3640  3.7642  29.261  12.060 25.848  9.8459 3.412813       15.56882 
1 1 1 0 12 -35 f 19.773  8.3570 0.6625  3.0331  3.5897  4.8061  -1.2750 3.9100  27.737  10.967 19.494  8.8099 8.243887       14.06752 
1 1 1 0 12 -34 o 15.772  6.5486 0.4676  1.8127  -0.2563 2.0823  2.7325  3.6832  15.333  6.7046 24.831  9.6653 -9.497442      11.76305 
1 1 1 0 12 -33 o 35.604  7.5932 7.4026  2.7963  5.6511  2.9459  23.351  8.8894  30.877  8.6155 59.285  14.234 -28.40825      16.63827 
1 1 1 0 12 -32 o 30.205  8.0649 5.3291  2.6478  5.2552  2.7800  6.0511  8.6902  29.987  8.3701 36.122  14.590 -6.134583      16.82006 
1 1 1 0 12 -31 o 28.007  6.1591 4.4627  1.7903  4.6920  1.8267  -1.1209 9.0146  28.734  6.1448 30.412  13.590 -1.678122      14.91421 
1 1 1 0 12 -30 o 56.386  4.2629 17.249  2.5455  16.510  2.6130  30.994  11.272  55.109  4.4831 70.076  15.489 -14.96686      16.12468 
1 1 1 0 12 -29 o 137.696 5.6895 102.859 8.3584  126.041 12.871  85.955  10.991  150.998 8.0182 124.448 8.3262 26.54987       11.55933 
1 1 1 0 12 -28 o 61.626  3.4475 20.429  2.2576  20.019  2.9788  20.981  3.4606  60.801  4.6269 62.118  5.2714 -1.317196      7.013926 
1 1 1 0 12 -27 o 72.998  3.6068 28.567  2.8090  27.203  3.4733  31.144  4.7760  70.978  4.6116 75.673  5.9640 -4.694672      7.538972 
1 1 1 0 12 -26 o 53.719  3.7366 15.539  2.1282  12.923  2.5995  20.858  3.7064  48.754  5.0717 61.949  5.6708 -13.19436      7.607841 
1 1 1 0 12 -25 o 120.680 3.6838 78.001  4.7430  78.441  5.9956  77.265  7.7535  120.877 4.6490 119.545 6.0995 1.332863       7.669233 
1 1 1 0 12 -24 o 161.218 4.1990 139.306 7.2223  134.118 9.1941  147.665 11.671  157.932 5.4565 165.408 6.6136 -7.476913      8.573978 
1 1 1 0 12 -23 o 168.218 3.8212 151.503 6.8580  148.219 9.9160  154.515 9.4951  166.039 5.5976 169.609 5.2472 -3.570023      7.672431 
1 1 1 0 12 -22 o 180.587 4.4397 174.781 8.5540  173.643 10.903  176.604 13.795  179.729 5.6860 180.855 7.1493 -1.126114      9.134759 
1 1 1 0 12 -21 o 108.927 3.3402 63.457  3.8818  60.213  5.5769  66.505  5.4064  105.948 4.9338 111.392 4.5492 -5.444206      6.710974 
1 1 1 0 12 -20 o 138.886 4.7712 103.419 7.0699  0.0000  0.0000  103.419 7.0699  ?       ?      138.886 4.7712 0.000000       4.771192 
1 1 1 0 12 -19 o 93.941  3.9995 47.237  4.0086  55.405  8.9807  45.205  4.4796  100.815 8.4268 91.850  4.5712 8.964493       9.586820 
1 1 1 0 12 -18 o 30.563  7.7033 5.2380  2.5110  10.573  6.0961  4.1480  2.7557  43.320  12.498 27.673  8.5077 15.64658       15.11895 
1 1 1 0 12 -17 o 48.714  4.9433 12.848  2.5336  13.980  6.3515  12.634  2.7629  49.532  12.118 48.222  5.4670 1.309673       13.29452 
1 1 1 0 12 -16 o 48.672  5.2922 12.850  2.7038  0.0000  0.0000  12.850  2.7038  ?       ?      48.672  5.2922 0.000000       5.292158 
1 1 1 0 12 -15 o 376.186 9.6008 767.125 38.533  0.0000  0.0000  767.125 38.533  ?       ?      376.186 9.6008 0.000000       9.600800 
1 1 1 0 12 -14 o 286.550 7.6208 442.251 23.298  0.0000  0.0000  442.251 23.298  ?       ?      286.550 7.6208 0.000000       7.620801 
1 1 1 0 12 -13 o 267.989 6.0735 385.338 17.365  386.012 31.737  385.050 20.746  266.399 11.166 267.555 7.2678 -1.155792      13.32306 
1 1 1 0 12 -12 o 172.994 4.7275 160.178 8.7255  129.196 16.480  172.246 10.285  154.147 10.076 179.305 5.3766 -25.15829      11.42082 
1 1 1 0 12 -11 o 67.715  4.2601 24.619  3.0620  26.786  6.7490  24.058  3.4360  69.846  9.2871 66.870  4.8490 2.975510       10.47678 
1 1 1 0 12 -10 o 84.659  5.6351 38.564  5.0607  42.283  7.7594  35.811  6.6760  88.236  8.3414 81.238  7.7983 6.998268       11.41897 
1 1 1 0 12 -9  o 107.942 4.0745 62.287  4.6923  55.100  9.3270  64.722  5.4295  100.769 8.7627 109.998 4.6264 -9.229332      9.909001 
1 1 1 0 12 -8  f 115.034 4.0806 70.734  5.0081  75.793  10.728  69.324  5.6630  118.372 8.5524 113.847 4.6623 4.525566       9.740699 
1 1 1 0 12 -7  o 147.762 5.0870 116.819 8.0196  113.463 12.955  118.905 10.211  145.012 8.4094 148.943 6.4260 -3.930618      10.58356 
1 1 1 0 12 -6  o 36.188  8.3365 7.3186  3.1523  10.372  5.6978  5.9719  3.7843  43.113  11.965 33.113  9.9266 9.999706       15.54666 
1 1 1 0 12 -5  o 173.499 5.4509 161.083 10.090  166.819 16.154  157.413 12.920  176.152 8.5953 171.328 7.0684 4.823776       11.12842 
1 1 1 0 12 -4  o 578.201 14.192 1819.83 87.547  1796.51 125.317 1842.06 122.356 568.141 20.674 576.173 19.904 -8.031494      28.69852 
1 1 1 0 12 -3  o 132.937 4.1976 94.437  5.9536  96.058  12.039  93.913  6.8498  133.450 8.4999 132.529 4.8444 0.9203949      9.783509 
1 1 1 0 12 -2  o 41.449  6.6497 9.4324  2.8412  10.032  5.7207  9.2361  3.2735  42.519  12.056 40.819  7.8010 1.700325       14.35997 
1 1 1 0 12 -1  o 87.782  4.0601 41.171  3.8024  53.567  7.9273  37.467  4.3335  99.661  7.5107 83.569  4.8816 16.09216       8.957671 
1 1 1 0 12 0   o 79.100  4.3359 33.537  3.6452  27.513  7.1672  35.639  4.2336  70.853  9.7389 81.498  4.8917 -10.64516      10.89834 
1 1 1 0 12 1   o 33.915  8.0868 6.4213  2.8849  0.0000  0.0000  6.4213  2.8849  ?       ?      33.915  8.0868 0.000000       8.086811 
1 1 1 0 12 2   o 390.868 8.0916 820.146 33.744  817.453 59.703  821.410 40.903  387.577 14.438 390.591 9.8154 -3.014465      17.45872 
1 1 1 0 12 3   o 174.952 5.4531 163.760 10.179  168.709 16.111  160.473 13.131  177.202 8.5217 173.009 7.1140 4.192780       11.10077 
1 1 1 0 12 4   o 33.623  6.3768 6.2548  2.2038  4.2794  5.2462  6.6781  2.4285  31.714  11.719 34.707  6.8016 -2.992563      13.55013 
1 1 1 0 12 5   o 152.846 4.1383 124.850 6.7484  135.798 12.976  120.790 7.9009  159.061 7.6462 150.284 4.9277 8.776871       9.096540 
1 1 1 0 12 6   o 176.745 4.5634 167.025 8.6053  181.896 16.279  161.258 10.137  183.962 8.2941 173.580 5.4740 10.38242       9.937664 
1 1 1 0 12 7   o 198.924 4.7756 211.645 10.135  216.039 18.752  209.832 12.047  200.354 8.7725 197.959 5.7038 2.395493       10.46380 
1 1 1 0 12 8   o 345.901 8.7274 644.170 32.208  0.0000  0.0000  644.170 32.208  ?       ?      345.901 8.7274 0.000000       8.727384 
1 1 1 0 12 9   o 143.951 4.8032 110.866 7.3768  0.0000  0.0000  110.866 7.3768  ?       ?      143.951 4.8032 0.000000       4.803217 
1 1 1 0 12 10  o 463.696 11.438 1167.16 56.584  0.0000  0.0000  1167.16 56.584  ?       ?      463.696 11.438 0.000000       11.43764 
1 1 1 0 12 11  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?        
1 1 1 0 12 12  o 95.830  3.7446 49.091  3.8285  45.746  7.1362  50.443  4.5367  91.950  7.3353 97.103  4.3791 -5.152863      8.543044 
1 1 1 0 12 13  o 16.579  6.2476 1.0717  1.5053  1.1450  2.8952  1.0445  1.7622  21.078  8.4534 17.364  6.7059 3.713060       10.79025 
1 1 1 0 12 14  o 11.528  5.3344 -1.3055 1.5496  -3.8610 3.4278  -0.6491 1.7373  16.146  7.6193 13.524  6.0095 2.622450       9.704046 
1 1 1 0 12 15  o 59.391  4.0735 18.959  2.5656  19.150  5.0771  18.894  2.9731  59.004  8.2940 59.208  4.7465 -0.2037582     9.556138 
1 1 1 0 12 16  o 60.042  4.0455 19.376  2.5764  17.436  5.1085  20.038  2.9836  56.120  8.8232 60.995  4.6191 -4.875446      9.959169 
1 1 1 0 12 17  o 321.338 6.8219 555.819 23.388  531.691 41.659  566.924 28.262  310.972 12.556 323.897 8.1784 -12.92508      14.98485 
1 1 1 0 12 18  o 31.519  4.7239 5.4403  1.5396  6.7902  2.3402  4.4101  2.0444  34.977  6.5108 28.066  6.8805 6.911652       9.472677 
1 1 1 0 12 19  o 106.640 2.8988 60.773  3.2981  58.206  4.4116  64.026  4.9660  104.282 3.9651 109.343 4.2569 -5.060936      5.817489 
1 1 1 0 12 20  f 110.783 3.6127 65.659  4.2700  64.597  4.8244  69.497  9.1742  109.836 4.1169 113.161 7.6436 -3.324883      8.681798 
1 1 1 0 12 21  o 59.403  4.5452 19.022  2.8587  17.524  3.3001  23.525  5.7219  56.857  5.5094 65.372  8.3981 -8.515015      10.04400 
1 1 1 0 12 22  o 51.227  4.5138 14.174  2.4418  13.551  2.7877  16.229  5.0613  49.958  5.3116 53.926  9.1226 -3.967812      10.55624 
1 1 1 0 12 23  o 34.613  5.4567 6.5918  1.9483  6.7775  2.2435  6.0224  3.9296  34.962  6.2437 33.113  10.156 1.849510       11.92185 
1 1 1 0 12 24  o 107.907 3.0477 62.269  3.5087  59.056  5.0684  65.226  4.8622  104.928 4.5274 110.324 4.1308 -5.395966      6.128715 
1 1 1 0 12 25  o 192.150 3.9504 197.865 8.0985  193.002 11.590  202.505 11.321  189.293 5.7390 193.982 5.4699 -4.689423      7.928147 
1 1 1 0 12 26  o 173.798 4.4079 162.172 8.1734  185.687 15.754  153.512 9.5608  184.620 7.9980 168.850 5.3072 15.77000       9.598684 
1 1 1 0 12 27  o 49.400  3.7881 13.165  1.9813  12.112  3.9364  13.522  2.2930  46.409  8.2525 49.984  4.3430 -3.574966      9.325480 
1 1 1 0 12 28  o 79.442  3.4762 33.847  2.9463  37.547  5.0962  31.989  3.6110  83.089  5.7849 76.983  4.4149 6.106522       7.277094 
1 1 1 0 12 29  o 14.024  5.7554 0.3693  1.3784  2.7581  2.2890  -0.9898 1.7265  23.089  7.8122 12.806  5.8142 10.28337       9.738355 
1 1 1 0 12 30  o 139.057 3.6046 103.999 5.3477  98.493  7.9923  108.462 7.1959  134.568 5.5668 141.579 4.7639 -7.010941      7.326907 
1 1 1 0 12 31  o 37.269  6.1293 7.8015  2.3524  7.8645  2.6905  7.5968  4.8475  37.151  7.0458 35.901  11.324 1.249756       13.33711 
1 1 1 0 12 32  o 24.533  7.0692 3.4376  1.9514  3.4376  1.9514  0.0000  0.0000  24.533  7.0692 ?       ?      0.000000       7.069171 
1 1 1 0 12 33  o 33.237  6.4681 6.3346  2.2111  6.3346  2.2111  0.0000  0.0000  33.237  6.4681 ?       ?      0.000000       6.468138 
1 1 1 0 12 34  o 21.806  8.2595 2.1676  2.6395  2.1676  2.6395  0.0000  0.0000  21.806  8.2595 ?       ?      0.000000       8.259543 
1 1 1 0 12 35  o 26.429  9.1830 3.9297  3.1683  3.9297  3.1683  0.0000  0.0000  26.429  9.1830 ?       ?      0.000000       9.183022 
1 1 1 0 12 36  o 55.092  6.3235 17.274  3.6495  17.274  3.6495  0.0000  0.0000  55.092  6.3235 ?       ?      0.000000       6.323497 
1 1 1 0 12 37  o 17.163  7.1135 0.6846  2.1334  -1.7748 2.9043  3.5672  3.1443  15.908  7.3405 25.376  9.1182 -9.468040      11.70571 
1 1 1 0 12 38  o 90.125  4.6915 45.033  4.4955  46.427  5.2137  40.994  8.8759  90.962  5.3964 80.076  10.654 10.88551       11.94241 
1 1 1 0 12 39  o 23.515  7.9417 3.2355  2.3655  3.4260  2.5699  2.1788  6.0528  24.159  8.2771 26.485  11.508 -2.326559      14.17576 
1 1 1 0 13 -37 o 80.877  6.7593 37.905  5.7790  0.0000  0.0000  37.905  5.7790  ?       ?      80.877  6.7593 0.000000       6.759269 
1 1 1 0 13 -36 o 32.147  13.110 5.6876  7.0949  14.831  13.264  2.0228  8.3972  42.382  17.666 29.759  13.219 12.62347       22.06352 
1 1 1 0 13 -35 o 24.114  7.9743 3.3307  2.3867  2.6884  3.0389  4.3647  3.8555  23.405  8.8631 27.766  10.080 -4.361689      13.42241 
1 1 1 0 13 -34 o 35.842  5.6906 7.3067  2.1034  3.8138  2.4400  17.410  4.1499  25.546  8.0309 54.806  7.2771 -29.25985      10.83746 
1 1 1 0 13 -33 f 13.791  5.9150 0.0226  1.5588  0.4393  1.7144  -1.9648 3.7445  15.328  6.3668 18.338  8.4152 -3.010426      10.55236 
1 1 1 0 13 -32 o 27.654  5.6025 4.3627  1.5963  3.9044  1.9500  5.2939  2.7796  25.905  6.9229 29.864  8.3816 -3.958511      10.87096 
1 1 1 0 13 -31 o 86.076  4.0102 40.151  3.6827  34.377  5.5302  44.752  4.9366  78.323  6.6819 90.286  5.1462 -11.96275      8.433909 
1 1 1 0 13 -30 o 18.413  6.0687 1.7959  1.3827  1.7163  1.5519  2.1025  3.0452  18.480  6.4266 22.765  8.8085 -4.284128      10.90374 
1 1 1 0 13 -29 o 20.639  6.8104 2.2605  1.7412  2.1195  2.1187  2.5540  3.0560  20.927  7.4885 23.830  8.9170 -2.903414      11.64432 
1 1 1 0 13 -28 o 18.062  7.4837 0.5643  2.3602  0.0819  2.4132  11.187  11.324  17.340  7.3964 45.063  17.098 -27.72207      18.62936 
1 1 1 0 13 -27 o 53.032  4.1532 15.224  2.3311  14.895  2.9708  15.751  3.7603  52.187  5.4144 53.331  6.7605 -1.144157      8.661432 
1 1 1 0 13 -26 o 28.417  6.1618 4.5428  1.8143  2.6172  2.1630  9.1127  3.3322  22.549  7.5943 40.097  8.0688 -17.54749      11.08059 
1 1 1 0 13 -25 o 106.838 3.2413 61.133  3.6946  54.771  5.3017  67.139  5.1515  100.865 4.9266 111.793 4.3191 -10.92767      6.551830 
1 1 1 0 13 -24 o 74.720  3.3669 29.896  2.6840  29.058  3.7082  30.817  3.8900  73.376  4.7625 75.557  4.8512 -2.180969      6.798193 
1 1 1 0 13 -23 o 77.289  4.2890 32.139  3.5228  32.916  4.0392  29.670  7.2010  78.125  4.8702 73.043  9.4628 5.082352       10.64251 
1 1 1 0 13 -22 o 37.517  6.6700 7.8202  2.5720  7.8202  2.5720  0.0000  0.0000  37.517  6.6700 ?       ?      0.000000       6.670033 
1 1 1 0 13 -21 o 21.098  7.1651 2.2301  1.9256  2.2301  1.9256  0.0000  0.0000  21.098  7.1651 ?       ?      0.000000       7.165148 
1 1 1 0 13 -20 o 74.112  8.1341 30.114  6.3258  0.0000  0.0000  30.114  6.3258  ?       ?      74.112  8.1341 0.000000       8.134061 
1 1 1 0 13 -19 o 38.808  10.222 8.5286  4.2913  5.7756  6.5929  10.552  5.6527  35.666  13.146 43.081  11.903 -7.414417      17.73402 
1 1 1 0 13 -18 f 105.776 8.9705 61.203  10.028  61.203  10.028  0.0000  0.0000  105.776 8.9705 ?       ?      0.000000       8.970504 
1 1 1 0 13 -17 o 111.361 3.9832 66.389  4.7325  62.085  10.157  67.582  5.3485  106.557 9.0192 112.307 4.4638 -5.749115      10.06334 
1 1 1 0 13 -16 o 149.664 4.3162 119.970 6.8920  115.392 13.792  121.493 7.9566  145.570 8.9237 150.516 4.9548 -4.945435      10.20696 
1 1 1 0 13 -15 o 101.961 4.0209 55.645  4.3740  47.135  9.3394  58.036  4.9505  92.652  9.5867 104.089 4.4578 -11.43685      10.57242 
1 1 1 0 13 -14 o 240.887 5.3889 311.338 13.850  324.196 25.656  306.051 16.453  244.171 9.8484 238.531 6.4651 5.639282       11.78083 
1 1 1 0 13 -13 o 218.621 5.3291 256.352 12.430  263.425 23.067  253.458 14.756  220.193 9.8190 217.132 6.3695 3.061432       11.70399 
1 1 1 0 13 -12 o 64.365  4.3617 22.278  2.9775  29.953  6.8776  20.508  3.3031  73.887  8.9039 61.653  5.0665 12.23452       10.24448 
1 1 1 0 13 -11 o 146.187 4.9609 114.496 7.7373  0.0000  0.0000  114.496 7.7373  ?       ?      146.187 4.9609 0.000000       4.960862 
1 1 1 0 13 -10 o 156.356 7.8658 132.103 13.079  0.0000  0.0000  132.103 13.079  ?       ?      156.356 7.8658 0.000000       7.865756 
1 1 1 0 13 -9  f 62.546  5.1725 21.101  3.4207  0.0000  0.0000  21.101  3.4207  ?       ?      62.546  5.1725 0.000000       5.172520 
1 1 1 0 13 -8  o 78.071  4.1340 32.692  3.4311  37.950  7.2498  31.175  3.8949  83.506  8.2451 76.156  4.8185 7.349792       9.549815 
1 1 1 0 13 -7  o 144.592 3.5930 111.748 5.5428  106.818 7.8259  116.710 7.8515  141.216 5.1943 147.634 4.9848 -6.417709      7.199205 
1 1 1 0 13 -6  o 115.498 3.3171 71.278  4.0875  73.614  5.8348  69.026  5.7278  117.283 4.6630 113.564 4.7274 3.718651       6.640187 
1 1 1 0 13 -5  o 15.996  6.3927 0.6703  1.6493  2.8357  2.0449  -3.3609 2.7900  23.179  7.3596 14.370  6.8091 8.808590       10.02634 
1 1 1 0 13 -4  o 17.142  6.5265 1.0930  1.6535  2.7383  2.0509  -1.9623 2.7948  22.897  7.3812 15.926  7.2942 6.970914       10.37726 
1 1 1 0 13 -3  o 63.292  3.5941 21.476  2.4169  21.430  3.3823  21.525  3.4550  63.068  5.0695 63.196  5.1695 -0.1286201     7.240421 
1 1 1 0 13 -2  o 323.611 5.8757 561.293 20.286  551.870 28.838  570.524 28.543  320.081 8.4447 325.529 8.2183 -5.448120      11.78360 
1 1 1 0 13 -1  o 221.795 5.0804 263.340 12.022  266.631 14.997  257.423 20.108  222.967 6.3045 218.573 8.6229 4.393738       10.68179 
1 1 1 0 13 0   o 38.288  6.1983 8.0590  2.4455  9.1657  3.0304  5.9925  4.1409  40.710  7.2425 33.407  10.455 7.302410       12.71884 
1 1 1 0 13 1   o 51.028  4.6564 14.046  2.5071  12.650  3.0273  17.093  4.4729  48.210  6.0166 55.867  7.7098 -7.656307      9.779617 
1 1 1 0 13 2   o 177.344 4.3328 168.207 8.1981  167.276 10.295  169.822 13.554  176.719 5.4602 177.802 7.1451 -1.082443      8.992555 
1 1 1 0 13 3   o 279.905 5.1977 419.508 15.522  429.177 22.115  410.121 21.791  282.590 7.3352 276.229 7.3940 6.361420       10.41519 
1 1 1 0 13 4   o 87.346  3.1585 40.756  2.9434  44.931  4.3293  37.167  4.0137  91.649  4.4276 83.226  4.5374 8.422485       6.339655 
1 1 1 0 13 5   o 46.460  3.8645 11.619  1.8982  12.485  2.7263  10.805  2.6445  47.974  5.4216 44.543  5.6949 3.430496       7.862962 
1 1 1 0 13 6   o 332.880 5.8939 594.149 20.932  574.681 29.676  613.425 29.529  326.473 8.5200 337.430 8.2025 -10.95682      11.82672 
1 1 1 0 13 7   o 178.224 3.8110 169.820 7.2465  165.335 10.269  174.270 10.228  175.648 5.4795 180.356 5.3152 -4.708038      7.633927 
1 1 1 0 13 8   o 56.592  3.5500 17.185  2.1325  16.224  3.0656  18.087  2.9685  54.773  5.3128 57.920  4.8484 -3.147549      7.192554 
1 1 1 0 13 9   o 19.610  7.4463 1.4604  2.1487  -0.2657 4.1965  2.0738  2.5015  22.526  9.6845 22.013  8.0998 0.5124931      12.62519 
1 1 1 0 13 10  o 9.9332  4.7523 -1.9900 1.4273  -3.7932 2.2132  -0.7061 1.8675  11.679  5.6687 14.003  6.2261 -2.323414      8.420105 
1 1 1 0 13 11  o 106.134 3.5856 60.227  4.0601  60.581  4.9206  59.471  7.1868  106.390 4.3350 105.008 6.4460 1.382790       7.768144 
1 1 1 0 13 12  o 98.522  3.0646 51.869  3.2213  50.773  4.5260  52.995  4.5857  97.390  4.3559 99.501  4.3197 -2.110794      6.134625 
1 1 1 0 13 13  o 16.762  6.2056 1.1709  1.4723  1.1129  2.0422  1.2337  2.1246  18.430  7.1907 18.975  7.3533 -0.5445919     10.28479 
1 1 1 0 13 14  o 136.019 3.7834 98.976  5.4904  104.530 8.8954  95.558  6.9782  139.486 5.9774 133.521 4.8985 5.965012       7.728192 
1 1 1 0 13 15  o 287.252 5.9955 443.457 18.374  435.935 31.089  447.495 22.778  282.765 10.305 287.993 7.4133 -5.228241      12.69477 
1 1 1 0 13 16  o 130.864 3.7119 91.627  5.1825  95.441  8.4149  89.297  6.5780  133.255 5.9189 129.064 4.7771 4.190994       7.606184 
1 1 1 0 13 17  o 180.930 3.8559 175.208 7.4432  167.280 10.551  183.063 10.502  176.464 5.6041 184.663 5.3304 -8.198227      7.734272 
1 1 1 0 13 18  o 100.289 3.1077 53.774  3.3252  55.832  4.6259  51.573  4.7830  102.092 4.2470 98.089  4.5704 4.002457       6.239042 
1 1 1 0 13 19  o 20.410  6.3511 2.2290  1.5304  3.1405  2.1428  1.2800  2.1864  24.165  7.5144 19.247  7.4593 4.918444       10.58811 
1 1 1 0 13 20  o 25.526  6.2514 3.6479  1.6889  4.8861  2.5318  2.6551  2.2670  29.528  7.8872 22.956  7.7746 6.572628       11.07479 
1 1 1 0 13 21  o 155.621 3.9770 129.716 6.6031  134.152 8.2966  122.051 10.906  158.089 4.9190 150.367 6.7980 7.721970       8.391047 
1 1 1 0 13 22  o 214.944 5.9296 248.848 13.598  248.848 13.598  0.0000  0.0000  214.944 5.9296 ?       ?      0.000000       5.929553 
1 1 1 0 13 23  o 133.379 3.4686 95.244  4.9359  95.239  6.0679  95.254  8.4860  133.252 4.2682 132.913 5.9843 0.3383636      7.350418 
1 1 1 0 13 24  o 15.227  6.0977 0.6118  1.5039  0.8853  2.0557  0.2969  2.2061  17.872  7.1389 17.143  7.1800 0.7291431      10.12505 
1 1 1 0 13 25  o 51.943  9.2026 15.253  4.9132  15.253  4.9132  0.0000  0.0000  51.943  9.2026 ?       ?      0.000000       9.202579 
1 1 1 0 13 26  f 112.780 4.3990 68.423  5.2931  68.423  5.2931  0.0000  0.0000  112.780 4.3990 ?       ?      0.000000       4.399030 
1 1 1 0 13 27  o 223.173 3.9842 267.826 9.4865  277.855 12.785  255.540 14.150  226.627 5.2878 216.825 6.1168 9.801682       8.085575 
1 1 1 0 13 28  o 54.784  3.6660 16.211  2.1304  15.154  4.6852  16.486  2.3920  51.465  8.8520 55.166  4.0932 -3.700848      9.752522 
1 1 1 0 13 29  o 53.080  3.3270 15.208  1.8746  15.601  2.8113  14.892  2.5156  53.383  4.9940 52.258  4.5575 1.125107       6.760969 
1 1 1 0 13 30  o 18.734  6.0288 1.8913  1.3687  2.0758  1.8409  1.6632  2.0467  20.184  7.0006 19.493  7.2967 0.6902828      10.11190 
1 1 1 0 13 31  o 50.722  3.3975 13.940  1.8280  11.092  2.6499  16.527  2.5249  44.562  5.7045 54.991  4.3388 -10.42883      7.167037 
1 1 1 0 13 32  o 21.413  7.6590 2.3225  2.2160  1.1707  2.5274  6.1523  4.6085  19.466  7.8660 32.256  11.083 -12.79048      13.59037 
1 1 1 0 13 33  o 20.251  7.1542 2.1121  1.9278  3.5769  2.2129  -2.4992 3.9264  24.845  7.6217 18.300  8.4761 6.544844       11.39885 
1 1 1 0 13 34  o 47.249  4.6853 12.375  2.3308  12.934  2.5345  9.3104  5.9337  48.190  5.0024 37.575  12.579 10.61528       13.53690 
1 1 1 0 13 35  o 12.873  6.0614 -2.0789 2.1472  -3.4146 2.3624  4.2670  5.1493  12.327  5.9519 28.876  11.373 -16.54858      12.83615 
1 1 1 0 13 36  f 28.332  6.7671 4.7579  2.0174  3.8183  2.3270  7.6017  4.0482  25.356  7.8218 34.411  10.256 -9.054319      12.89828 
1 1 1 0 13 37  o 56.813  5.0473 18.114  3.0275  19.059  3.6551  16.048  5.4031  57.697  6.0268 49.604  10.535 8.092445       12.13680 
1 1 1 0 14 -36 o 18.160  8.4787 -2.5158 4.0533  2.0290  14.257  -2.9155 4.2278  33.067  15.584 18.236  8.5607 14.83162       17.78093 
1 1 1 0 14 -35 o 17.305  7.0855 0.8635  2.0830  -0.2030 2.4769  3.4395  3.8496  16.561  7.2750 25.715  9.9168 -9.154493      12.29912 
1 1 1 0 14 -34 o 27.168  6.8692 4.3795  1.9923  4.3795  1.9923  0.0000  0.0000  27.168  6.8692 ?       ?      0.000000       6.869233 
1 1 1 0 14 -33 o 63.292  7.3520 23.273  4.8720  32.047  14.320  22.124  5.1811  59.572  19.525 61.146  8.1447 -1.573044      21.15543 
1 1 1 0 14 -32 o 94.758  3.4458 48.670  3.4836  37.400  4.5580  64.501  5.4021  82.073  5.2326 108.367 4.6724 -26.29410      7.015064 
1 1 1 0 14 -31 o 42.720  4.9325 10.148  2.2069  8.7047  2.8361  12.364  3.5136  38.684  7.1345 46.151  7.3849 -7.467026      10.26827 
1 1 1 0 14 -30 o 54.746  3.6285 16.288  2.1073  16.946  2.6918  15.247  3.3870  55.546  4.5831 52.038  6.2241 3.507870       7.729449 
1 1 1 0 14 -29 o 26.776  6.5033 4.1319  1.8393  2.2738  2.1775  8.7596  3.4364  21.310  7.5953 38.506  8.5839 -17.19593      11.46176 
1 1 1 0 14 -28 o 32.821  6.9923 6.1879  2.3735  6.2820  2.4302  4.2403  11.057  33.045  7.1043 36.976  15.804 -3.931648      17.32700 
1 1 1 0 14 -27 o 24.731  6.2098 3.4806  1.6361  3.4673  1.9011  3.5186  3.2128  24.712  6.9303 26.181  9.2371 -1.469349      11.54790 
1 1 1 0 14 -26 o 26.392  6.4088 3.9561  1.7866  3.7851  2.1159  4.3807  3.3344  25.865  7.3316 28.401  9.4272 -2.535841      11.94253 
1 1 1 0 14 -25 o 48.836  4.3773 12.948  2.2565  14.234  3.1075  11.513  3.2820  50.897  5.8277 45.400  7.0008 5.497383       9.108967 
1 1 1 0 14 -24 o 39.828  5.3624 8.7186  2.2207  7.7798  2.8393  10.198  3.5637  37.111  7.4303 42.430  8.1687 -5.319073      11.04255 
1 1 1 0 14 -23 o 19.699  6.7065 1.9520  1.6870  3.2210  2.3839  0.6788  2.3878  24.589  7.9610 18.487  7.5796 6.102674       10.99217 
1 1 1 0 14 -22 o 26.005  6.8441 3.7989  1.9247  1.0482  2.9952  5.7338  2.5120  21.029  8.5401 31.848  7.5144 -10.81904      11.37537 
1 1 1 0 14 -21 o 120.135 4.6397 77.516  5.9468  0.0000  0.0000  77.516  5.9468  ?       ?      120.135 4.6397 0.000000       4.639709 
1 1 1 0 14 -20 o 114.328 4.1284 70.074  5.0357  83.828  10.955  66.389  5.6702  123.842 8.3400 111.188 4.7799 12.65454       9.612640 
1 1 1 0 14 -19 o 23.308  8.6499 2.3128  2.8640  5.2612  6.4332  1.5840  3.1985  34.600  12.940 22.627  8.9469 11.97234       15.73144 
1 1 1 0 14 -18 o 65.886  4.9082 23.428  3.4254  19.285  7.9811  24.363  3.7924  57.757  13.235 67.125  5.3397 -9.368011      14.27197 
1 1 1 0 14 -17 o 100.465 4.8653 54.161  5.2149  52.360  9.6805  54.897  6.1899  97.575  9.4160 100.863 5.7761 -3.287956      11.04645 
1 1 1 0 14 -16 o 30.090  9.5516 4.8673  3.4446  2.8656  6.5290  5.6393  4.0548  31.573  12.683 32.394  10.372 -0.8213043     16.38407 
1 1 1 0 14 -15 o 91.312  4.2444 44.669  4.1350  40.013  8.9404  45.936  4.6638  85.046  10.047 92.430  4.7454 -7.383255      11.11147 
1 1 1 0 14 -14 o 216.517 5.1973 251.641 12.006  267.972 22.595  245.216 14.172  221.804 9.5483 213.448 6.2232 8.355896       11.39733 
1 1 1 0 14 -13 o 432.530 8.9918 1016.17 41.494  1027.67 73.480  1010.78 50.278  426.569 16.146 429.509 10.972 -2.939484      19.52083 
1 1 1 0 14 -12 o 21.048  7.9949 1.7019  2.4775  7.1136  5.8114  0.4999  2.7389  36.948  12.448 19.370  8.0466 17.57826       14.82228 
1 1 1 0 14 -11 o 62.833  4.6525 21.272  3.0967  29.594  7.0339  19.271  3.4489  73.284  9.1990 59.668  5.4790 13.61607       10.70703 
1 1 1 0 14 -10 o 29.742  7.8614 4.9494  2.5323  0.3586  6.9025  5.6634  2.7221  29.468  12.538 31.763  8.0286 -2.295301      14.88804 
1 1 1 0 14 -9  o 69.156  5.9347 25.878  4.3363  22.206  7.1797  27.986  5.4408  62.879  11.109 71.708  7.2093 -8.829388      13.24283 
1 1 1 0 14 -8  o 25.648  9.1092 3.0939  3.1294  -2.4276 5.4336  5.8344  3.8281  23.327  10.478 32.703  10.023 -9.376226      14.49998 
1 1 1 0 14 -7  f 157.496 4.3555 132.802 7.3186  129.869 8.7742  139.508 13.268  155.615 5.2848 160.802 7.7337 -5.186401      9.366976 
1 1 1 0 14 -6  o 153.607 4.2907 126.301 7.0317  121.914 8.4892  135.889 12.551  150.784 5.2770 158.794 7.4080 -8.009796      9.095380 
1 1 1 0 14 -5  o 209.750 5.9516 236.213 13.319  235.742 18.000  236.782 19.799  208.977 8.0732 209.182 8.8714 -0.2046967     11.99497 
1 1 1 0 14 -4  o 42.862  5.4750 10.011  2.4465  9.0608  2.9429  12.136  4.4017  40.457  7.0757 46.563  9.1868 -6.106091      11.59587 
1 1 1 0 14 -3  o 71.209  4.4096 27.246  3.3336  31.348  4.1866  20.140  5.5105  76.304  5.1732 60.424  8.8068 15.87947       10.21382 
1 1 1 0 14 -2  o 17.351  6.9690 0.7526  1.9708  -0.3024 2.3690  3.1238  3.5515  16.715  7.2311 26.521  9.6673 -9.805952      12.07254 
1 1 1 0 14 -1  f 52.128  4.5440 14.657  2.5019  12.167  3.0119  20.199  4.4935  47.217  6.1231 60.874  7.0491 -13.65684      9.337145 
1 1 1 0 14 0   o 277.994 6.0184 414.860 17.850  415.337 21.790  413.887 31.124  277.724 7.3539 275.866 10.575 1.858643       12.88048 
1 1 1 0 14 1   o 108.870 3.7628 63.385  4.3707  62.690  5.2795  64.900  7.7916  108.208 4.5731 109.672 6.6910 -1.463921      8.104498 
1 1 1 0 14 2   o 27.650  8.0549 4.2039  2.5212  4.2039  2.5212  0.0000  0.0000  27.650  8.0549 ?       ?      0.000000       8.054885 
1 1 1 0 14 3   o 17.407  6.9452 0.8180  1.9435  1.9799  2.2510  -2.5838 3.8518  21.174  7.6998 18.767  8.5837 2.406662       11.53112 
1 1 1 0 14 4   f 24.515  7.1421 3.2967  1.9821  3.0826  2.2954  3.9241  3.9299  24.237  7.8083 28.784  10.210 -4.547523      12.85328 
1 1 1 0 14 5   o 335.896 8.7668 610.330 31.417  610.330 31.417  0.0000  0.0000  335.896 8.7668 ?       ?      0.000000       8.766769 
1 1 1 0 14 6   o 318.669 8.4973 549.016 28.890  549.016 28.890  0.0000  0.0000  318.669 8.4973 ?       ?      0.000000       8.497306 
1 1 1 0 14 7   f 199.305 5.6179 213.176 11.946  213.176 11.946  0.0000  0.0000  199.305 5.6179 ?       ?      0.000000       5.617927 
1 1 1 0 14 8   o 45.668  5.3417 11.338  2.5535  11.338  2.5535  0.0000  0.0000  45.668  5.3417 ?       ?      0.000000       5.341712 
1 1 1 0 14 9   o 150.794 5.3236 121.991 8.5647  129.727 12.994  116.049 11.389  154.784 7.8947 146.716 7.2758 8.068512       10.73609 
1 1 1 0 14 10  o 27.293  6.2385 4.1641  1.7769  4.9479  2.1808  2.6159  3.0651  29.718  6.9946 24.460  8.9711 5.257418       11.37560 
1 1 1 0 14 11  o 188.133 4.5272 189.632 9.0869  194.996 11.144  178.986 15.698  190.583 5.4804 181.913 8.0885 8.670029       9.770288 
1 1 1 0 14 12  o 108.669 3.1649 63.133  3.6693  59.132  5.1570  67.234  5.2220  105.042 4.6016 112.033 4.3688 -6.990479      6.345224 
1 1 1 0 14 13  o 134.849 3.3474 97.249  4.8160  96.164  6.7681  98.362  6.8544  133.926 4.7367 135.447 4.7433 -1.521103      6.703337 
1 1 1 0 14 14  o 118.982 3.9346 75.790  4.9946  73.923  9.6685  76.469  5.8332  116.647 7.8142 119.439 4.5776 -2.792297      9.056233 
1 1 1 0 14 15  o 44.591  3.9236 10.727  1.8476  9.9565  2.4937  11.665  2.7510  42.685  5.6119 46.244  5.6964 -3.559200      7.996414 
1 1 1 0 14 16  o 15.962  6.2590 0.8056  1.5532  0.3350  2.0360  1.4609  2.4024  16.644  6.9280 20.280  7.8303 -3.635492      10.45518 
1 1 1 0 14 17  o 108.203 3.2681 62.623  3.7728  63.075  5.1501  62.099  5.5426  108.470 4.4502 107.580 4.8290 0.8894882      6.566865 
1 1 1 0 14 18  o 57.825  3.5256 17.960  2.1646  18.419  2.9458  17.422  3.1914  58.397  4.7698 56.694  5.3391 1.703712       7.159418 
1 1 1 0 14 19  o 123.684 3.6641 81.906  4.8351  74.778  7.7702  86.409  6.1766  117.619 6.2140 126.912 4.5617 -9.292648      7.708607 
1 1 1 0 14 20  f 112.846 3.4007 68.160  4.0943  68.319  5.8512  68.007  5.7312  112.780 4.8628 112.535 4.7735 0.2442169      6.814179 
1 1 1 0 14 21  f 44.109  5.4361 10.630  2.5041  10.869  2.7920  9.6450  5.6617  44.490  6.0381 41.143  12.095 3.346275       13.51847 
1 1 1 0 14 22  o 13.463  5.8356 -0.2133 1.5489  -1.2647 2.2601  0.7177  2.1268  14.712  6.6689 17.728  7.1975 -3.016440      9.812208 
1 1 1 0 14 23  o 123.037 3.0786 81.057  4.0413  82.663  5.4127  79.035  6.0749  124.073 4.0890 121.193 4.6983 2.880569       6.228449 
1 1 1 0 14 24  o 40.466  4.0120 8.8826  1.7093  11.554  2.6972  7.0897  2.2096  45.886  5.6274 35.702  6.0146 10.18411       8.236649 
1 1 1 0 14 25  o 28.716  5.1340 4.5882  1.5152  6.2578  2.4643  3.5733  1.9213  33.208  7.1657 25.176  6.9328 8.032307       9.970503 
1 1 1 0 14 26  o 19.448  5.7226 2.0935  1.2669  5.5113  2.0717  0.0520  1.6011  31.211  6.4354 14.199  6.0397 17.01220       8.825693 
1 1 1 0 14 27  o 19.882  5.4459 2.2222  1.1892  1.1889  1.9515  2.8326  1.4999  18.099  7.0380 22.381  6.1101 -4.282192      9.320241 
1 1 1 0 14 28  o 47.422  3.5895 12.193  1.8026  11.603  2.7294  12.648  2.4007  45.690  5.7248 48.022  4.7479 -2.331902      7.437482 
1 1 1 0 14 29  o 25.809  7.1855 3.8457  2.0515  3.8457  2.0515  0.0000  0.0000  25.809  7.1855 ?       ?      0.000000       7.185498 
1 1 1 0 14 30  o 22.472  6.7101 2.8757  1.7317  2.3623  1.9430  4.8589  3.8184  21.079  7.1972 29.228  10.085 -8.148954      12.39010 
1 1 1 0 14 31  o 18.784  6.0716 1.9323  1.3870  3.0293  2.1351  1.1313  1.8245  23.195  7.5361 17.362  6.7902 5.832895       10.14400 
1 1 1 0 14 32  o 19.696  5.9549 2.1970  1.3576  2.1000  1.9507  2.2881  1.8906  20.209  7.1904 20.652  7.0983 -0.4428215     10.10388 
1 1 1 0 14 33  o 70.186  4.5860 27.184  3.4152  29.742  4.0278  20.641  6.4417  73.085  5.1995 56.825  11.023 16.26031       12.18769 
1 1 1 0 14 34  f 20.427  7.9166 1.8230  2.4627  -0.0000 2.6611  12.700  6.5003  17.517  7.6211 42.526  13.065 -25.00897      15.12573 
1 1 1 0 14 35  o 21.061  7.7637 2.2652  2.2997  3.5454  2.4563  -6.8260 6.5457  24.568  8.0882 20.678  9.9649 3.890120       12.83423 
1 1 1 0 14 36  o 24.127  11.101 -1.2571 6.5743  0.0000  0.0000  -1.2571 6.5743  ?       ?      24.127  11.101 0.000000       11.10054 
1 1 1 0 15 -34 o 17.073  6.3613 1.3777  1.5520  1.6213  1.7590  0.5217  3.2974  18.254  6.7780 19.807  8.5501 -1.552313      10.91081 
1 1 1 0 15 -33 o 20.892  6.3110 2.5241  1.5253  2.5601  1.6879  2.3638  3.5621  21.119  6.6844 23.432  9.3840 -2.313017      11.52132 
1 1 1 0 15 -32 o 14.675  6.3439 -0.0146 1.8205  -2.6824 2.0317  10.854  4.1008  11.717  5.6227 41.656  9.4447 -29.93887      10.99167 
1 1 1 0 15 -31 o 49.240  4.4463 13.407  2.3106  8.5847  3.0986  19.446  3.4678  37.835  7.9300 58.813  5.5940 -20.97868      9.704520 
1 1 1 0 15 -30 f 22.477  8.1923 2.5874  2.5503  3.1534  3.7757  2.1126  3.4584  25.506  9.8254 23.125  9.2516 2.381268       13.49559 
1 1 1 0 15 -29 o 24.904  7.0540 3.6162  1.9595  5.2926  2.3894  0.1735  3.4241  29.906  7.5016 20.082  8.6908 9.823217       11.48063 
1 1 1 0 15 -28 o 104.900 4.2990 59.916  4.8114  56.162  5.2735  78.563  11.754  101.265 4.8811 115.217 9.6505 -13.95223      10.81470 
1 1 1 0 15 -27 o 111.429 3.4978 67.036  4.1584  59.299  5.7208  75.704  6.0551  104.078 5.1520 117.785 4.8184 -13.70695      7.054079 
1 1 1 0 15 -26 o 63.261  5.3176 22.010  3.5557  23.135  6.9304  21.609  4.1425  62.129  10.850 62.295  6.3202 -0.1660881     12.55668 
1 1 1 0 15 -25 o 104.588 4.5024 59.234  5.0240  51.588  9.6579  62.070  5.8826  94.688  9.6969 106.813 5.1620 -12.12565      10.98531 
1 1 1 0 15 -24 o 15.025  6.6175 -0.4941 2.0611  0.5246  4.9037  -0.7127 2.2715  24.682  10.536 15.483  6.8762 9.199627       12.58140 
1 1 1 0 15 -23 o 56.428  5.3416 17.400  3.1775  15.886  7.4571  17.735  3.5124  51.127  13.479 56.834  5.8774 -5.707169      14.70481 
1 1 1 0 15 -22 o 121.294 4.2129 79.157  5.4518  83.161  11.740  78.056  6.1558  122.149 9.0736 120.296 4.7963 1.853195       10.26330 
1 1 1 0 15 -21 f 15.280  6.9698 -1.5624 2.5180  9.3131  7.6861  -2.8700 2.6651  41.272  14.305 14.300  6.7391 26.97247       15.81293 
1 1 1 0 15 -20 o 38.037  7.2434 8.1212  2.8321  0.0000  0.0000  8.1212  2.8321  ?       ?      38.037  7.2434 0.000000       7.243355 
1 1 1 0 15 -19 o 80.251  5.0040 34.786  4.2631  0.0000  0.0000  34.786  4.2631  ?       ?      80.251  5.0040 0.000000       5.004004 
1 1 1 0 15 -18 o 102.505 4.7117 56.451  5.1529  0.0000  0.0000  56.451  5.1529  ?       ?      102.505 4.7117 0.000000       4.711709 
1 1 1 0 15 -17 f 79.253  6.2391 34.098  5.2328  32.985  8.7515  34.717  6.5284  76.556  11.033 79.595  7.7875 -3.038445      13.50477 
1 1 1 0 15 -16 o 24.491  8.4357 2.9837  2.6708  2.1819  6.6015  3.1407  2.9205  30.762  12.607 25.300  8.8151 5.462736       15.38292 
1 1 1 0 15 -15 o 16.907  7.4017 -0.5520 2.5450  -3.4175 6.3225  0.0020  2.7801  24.480  11.119 18.612  7.9388 5.867462       13.66218 
1 1 1 0 15 -14 o 33.474  7.9061 6.3138  2.7785  16.734  6.7629  4.1978  3.0476  54.002  12.045 28.051  8.9929 25.95074       15.03156 
1 1 1 0 15 -13 o 76.879  4.5733 31.807  3.7342  45.900  9.3857  29.157  4.0702  91.165  9.8038 73.494  5.2249 17.67059       11.10919 
1 1 1 0 15 -12 o 30.583  10.230 4.8559  3.9248  0.0000  0.0000  4.8559  3.9248  ?       ?      30.583  10.230 0.000000       10.23022 
1 1 1 0 15 -11 o 140.681 5.4133 106.335 8.1249  107.146 13.597  105.884 10.133  140.011 9.1526 140.098 6.7793 -0.8743286E-01 11.38990 
1 1 1 0 15 -10 o 70.315  4.6400 26.625  3.4613  19.265  7.5563  28.580  3.8939  57.961  12.580 72.802  5.0443 -14.84077      13.55411 
1 1 1 0 15 -9  o 103.153 4.3584 57.017  4.7966  65.945  9.6700  54.104  5.5241  109.995 8.3012 100.259 5.1821 9.735680       9.785930 
1 1 1 0 15 -8  o 200.318 4.9702 215.290 10.622  238.104 20.330  206.723 12.458  209.260 9.1060 196.048 5.9561 13.21198       10.88093 
1 1 1 0 15 -7  o 92.071  3.9539 45.382  3.8840  47.373  4.6534  40.812  7.0517  94.005  4.6398 86.551  7.7175 7.453575       9.004845 
1 1 1 0 15 -6  o 238.463 4.6323 304.808 11.785  300.682 16.874  308.738 16.467  236.226 6.6952 239.457 6.4458 -3.230850      9.293736 
1 1 1 0 15 -5  o 64.179  3.7985 22.120  2.5894  22.443  3.7138  21.814  3.6122  64.424  5.4544 63.520  5.3807 0.9036942      7.661743 
1 1 1 0 15 -4  o 83.920  3.3949 37.664  3.0396  35.252  4.2366  40.221  4.3634  80.928  4.9303 86.490  4.7467 -5.562233      6.843907 
1 1 1 0 15 -3  o 105.174 3.3608 59.153  3.7712  51.101  5.3490  67.112  5.3176  97.457  5.1628 111.922 4.4532 -14.46507      6.818081 
1 1 1 0 15 -2  o 215.660 4.3131 249.102 9.9240  252.326 14.176  246.004 13.897  216.608 6.1343 213.890 6.0899 2.718307       8.643862 
1 1 1 0 15 -1  f 19.762  7.2567 1.6830  2.0064  0.4780  2.9192  2.7619  2.7622  19.895  8.2895 24.175  8.5611 -4.280430      11.91670 
1 1 1 0 15 0   o 187.287 4.5063 187.932 9.0043  202.539 15.048  179.785 11.238  193.752 7.2797 182.930 5.7582 10.82130       9.281755 
1 1 1 0 15 1   o 280.123 7.1836 423.245 21.469  427.673 30.249  418.750 30.476  280.071 10.123 277.021 10.311 3.049255       14.45009 
1 1 1 0 15 2   o 117.025 3.6316 73.263  4.5342  85.950  7.3505  65.471  5.7607  126.529 5.4450 110.499 4.8865 16.02950       7.316139 
1 1 1 0 15 3   o 115.757 3.5503 71.677  4.3847  67.220  7.0925  74.435  5.5784  111.664 5.9750 117.872 4.4358 -6.207970      7.441535 
1 1 1 0 15 4   o 100.600 3.2093 54.110  3.4446  55.736  4.9738  52.611  4.7750  101.982 4.5713 99.088  4.5168 2.894623       6.426355 
1 1 1 0 15 5   o 67.670  3.4491 24.556  2.4819  21.757  3.3775  27.842  3.6592  63.489  5.0274 71.902  4.7976 -8.413002      6.949172 
1 1 1 0 15 6   o 191.886 4.0080 197.127 8.2052  188.395 11.654  205.710 11.555  187.211 5.8347 195.700 5.5340 -8.488876      8.041696 
1 1 1 0 15 7   o 72.308  3.2764 27.959  2.5276  27.135  3.5823  28.776  3.5670  70.981  4.7579 73.128  4.5952 -2.147209      6.614627 
1 1 1 0 15 8   o 24.960  6.9027 3.4617  1.8999  2.1868  2.5358  5.0932  2.8686  22.315  8.1635 30.235  8.5250 -7.920034      11.80331 
1 1 1 0 15 9   o 54.806  4.7546 16.228  2.7526  11.561  5.2287  18.018  3.2376  45.043  10.980 57.684  5.3206 -12.64165      12.20117 
1 1 1 0 15 10  f 122.415 3.6893 80.202  4.8184  76.295  7.6131  82.813  6.2235  118.925 6.0198 124.266 4.6941 -5.341072      7.633664 
1 1 1 0 15 11  o 81.832  3.7278 35.844  3.2546  38.998  4.0103  29.760  5.5705  85.183  4.4279 73.896  7.1553 11.28756       8.414539 
1 1 1 0 15 12  o 21.461  7.1069 2.3683  1.8955  2.9399  2.2195  0.8279  3.6433  23.672  7.6833 22.511  9.3102 1.161116       12.07118 
1 1 1 0 15 13  o 185.161 5.8904 184.508 11.636  174.850 17.517  192.135 15.568  178.902 9.2088 188.349 7.7470 -9.447189      12.03401 
1 1 1 0 15 14  o 54.469  4.5322 16.020  2.6099  15.609  3.1516  16.917  4.6559  53.590  5.5947 55.279  8.1379 -1.688816      9.875521 
1 1 1 0 15 15  f 136.423 4.0273 99.716  5.8617  96.403  7.0595  107.073 10.519  133.990 4.9383 140.744 7.0050 -6.754486      8.570665 
1 1 1 0 15 16  o 164.229 3.6750 144.426 6.4392  149.201 9.1621  139.765 9.0518  166.616 5.1541 161.236 5.2620 5.380356       7.365695 
1 1 1 0 15 17  o 46.766  4.1838 11.820  2.0654  15.399  3.0613  8.8299  2.7982  53.217  5.4697 39.871  6.8235 13.34566       8.745113 
1 1 1 0 15 18  o 60.903  3.8245 19.957  2.4724  19.654  3.5350  20.247  3.4593  60.150  5.5718 61.098  5.3610 -0.9482994     7.732069 
1 1 1 0 15 19  o 14.127  5.8589 0.2742  1.4487  1.3274  1.9815  -0.9352 2.1232  18.701  7.1389 14.654  6.5682 4.047783       9.700749 
1 1 1 0 15 20  o 52.794  4.6469 15.105  2.5907  16.963  2.8900  7.5007  5.8463  55.925  4.8927 37.189  12.485 18.73633       13.40991 
1 1 1 0 15 21  o 148.769 3.2736 118.606 5.1959  122.052 6.9826  114.332 7.7777  150.652 4.3443 145.618 5.0062 5.033890       6.628375 
1 1 1 0 15 22  o 69.163  3.2061 25.645  2.3658  26.422  3.2194  24.733  3.4882  69.929  4.3365 67.535  4.8739 2.393730       6.523813 
1 1 1 0 15 23  o 17.210  6.1601 1.3839  1.4338  1.0165  1.9291  1.8372  2.1430  17.678  6.9615 20.330  7.4945 -2.651995      10.22888 
1 1 1 0 15 24  o 16.708  6.3250 1.1214  1.5473  1.7663  6.8943  1.0872  1.5878  29.923  12.621 16.738  6.3902 13.18466       14.14634 
1 1 1 0 15 25  o 101.009 4.2102 55.147  4.5372  65.883  15.687  54.166  4.7398  102.578 14.758 100.034 4.4411 2.544159       15.41197 
1 1 1 0 15 26  o 29.874  6.8994 5.1404  2.1546  -4.2662 14.909  5.3411  2.1775  35.505  16.470 30.466  6.8637 5.038515       17.84295 
1 1 1 0 15 27  o 64.763  3.6328 22.734  2.5000  27.952  5.0902  21.075  2.8700  70.485  6.8556 62.131  4.3572 8.353596       8.123050 
1 1 1 0 15 28  o 33.510  4.9994 6.2801  1.7327  6.1308  4.8522  6.3019  1.8550  32.362  11.357 33.454  5.3796 -1.091488      12.56713 
1 1 1 0 15 29  o 38.007  4.9522 8.0615  1.9604  5.1889  4.9423  8.5979  2.1356  30.533  11.357 39.170  5.2417 -8.637281      12.50790 
1 1 1 0 15 30  o 19.946  6.2094 2.2409  1.4627  8.2455  4.3069  1.4580  1.5552  36.060  10.534 17.490  6.3939 18.57021       12.32303 
1 1 1 0 15 31  o 12.039  5.1757 -0.0151 1.1985  1.5462  2.6302  -0.4242 1.3464  20.263  8.0811 11.850  5.2765 8.413465       9.651241 
1 1 1 0 15 32  o 56.779  4.4820 17.834  2.6930  20.245  3.0864  10.142  5.5123  60.345  4.8345 38.719  12.054 21.62609       12.98765 
1 1 1 0 15 33  o 24.221  7.3402 3.4770  2.0610  2.8463  2.2449  6.8597  5.1990  22.509  7.7349 32.607  11.724 -10.09813      14.04570 
1 1 1 0 15 34  o 63.357  4.6157 22.363  3.0985  19.221  3.6690  30.178  5.7860  57.853  6.0329 71.065  7.7573 -13.21244      9.827092 
1 1 1 0 16 -33 o 13.812  6.1056 -0.2911 1.7707  1.5586  2.1308  -4.4190 3.1831  18.808  7.3430 14.082  6.8263 4.726054       10.02584 
1 1 1 0 16 -32 o 12.559  5.8278 -1.3623 1.8687  -1.4779 1.8963  2.5278  10.996  12.516  5.8289 31.511  14.446 -18.99490      15.57737 
1 1 1 0 16 -31 o 34.699  6.6539 7.0914  2.3737  6.7221  2.4675  11.674  8.6908  33.551  7.1140 39.266  14.960 -5.715809      16.56520 
1 1 1 0 16 -30 o 41.553  6.1236 9.9271  2.6334  9.6108  2.7577  13.201  8.8721  40.655  6.5829 41.639  15.264 -0.9840813     16.62320 
1 1 1 0 16 -29 o 22.626  7.7531 2.8439  2.2548  3.0312  2.3279  -0.0000 9.0693  23.215  7.8781 29.191  13.281 -5.976511      15.44215 
1 1 1 0 16 -28 o 119.988 6.8384 82.080  8.7180  77.459  12.008  87.230  12.677  112.380 10.124 119.406 10.044 -7.025803      14.26127 
1 1 1 0 16 -27 o 64.567  11.011 26.115  7.3133  26.115  7.3133  0.0000  0.0000  64.567  11.011 ?       ?      0.000000       11.01140 
1 1 1 0 16 -26 o 45.418  5.1318 11.473  2.4431  11.889  3.2046  10.896  3.7751  45.574  6.7988 42.778  8.5702 2.796329       10.93949 
1 1 1 0 16 -25 o 89.179  3.8225 43.074  3.6369  41.839  4.8564  44.652  5.4881  87.168  5.2464 89.776  5.7601 -2.607956      7.791279 
1 1 1 0 16 -24 o 37.234  5.8238 7.7915  2.2377  7.7339  3.0850  7.8556  3.2507  36.325  8.1594 36.504  8.5045 -0.1792336     11.78569 
1 1 1 0 16 -23 o 21.317  7.0237 2.4367  1.8522  -1.2343 2.9552  4.8118  2.3770  17.075  7.6932 28.842  7.6132 -11.76701      10.82335 
1 1 1 0 16 -22 o 85.686  4.9622 39.979  4.5170  0.0000  0.0000  39.979  4.5170  ?       ?      85.686  4.9622 0.000000       4.962224 
1 1 1 0 16 -21 o 148.430 4.4103 118.951 6.9842  111.367 14.337  121.311 7.9973  140.211 9.6428 149.636 5.0094 -9.424835      10.86632 
1 1 1 0 16 -20 o 27.872  8.9377 4.2632  3.0101  6.6004  6.8508  3.7041  3.3509  36.217  13.390 26.974  9.4399 9.242981       16.38339 
1 1 1 0 16 -19 o 66.660  4.4949 24.043  3.1781  29.885  7.9454  22.931  3.4676  72.242  10.626 64.973  5.0418 7.269958       11.76153 
1 1 1 0 16 -18 o 110.472 4.1358 65.593  4.8746  74.879  10.519  63.054  5.5009  116.342 8.5341 108.180 4.7661 8.162605       9.774766 
1 1 1 0 16 -17 o 20.809  7.9263 1.6925  2.4395  -1.8944 6.4912  2.2824  2.6325  25.981  11.576 22.629  8.3117 3.352039       14.25126 
1 1 1 0 16 -16 o 134.266 4.3602 96.844  6.2460  75.693  12.752  103.520 7.1642  116.418 10.376 138.704 4.8412 -22.28623      11.44940 
1 1 1 0 16 -15 o 33.623  8.4167 6.4144  3.0123  0.0000  0.0000  6.4144  3.0123  ?       ?      33.623  8.4167 0.000000       8.416688 
1 1 1 0 16 -14 o 148.351 5.0137 118.354 7.9355  0.0000  0.0000  118.354 7.9355  ?       ?      148.351 5.0137 0.000000       5.013743 
1 1 1 0 16 -13 o 97.928  4.5348 51.479  4.7380  55.218  9.6897  50.304  5.4316  100.071 9.1779 96.554  5.2929 3.517067       10.59473 
1 1 1 0 16 -12 o 155.416 4.5178 129.621 7.4911  125.176 14.638  131.199 8.7195  151.096 9.1231 156.200 5.2322 -5.103989      10.51693 
1 1 1 0 16 -11 o 117.867 4.3911 74.515  5.5220  65.488  11.021  77.541  6.3806  109.008 9.5736 120.144 4.9778 -11.13581      10.79042 
1 1 1 0 16 -10 o 73.353  4.7067 28.994  3.6641  33.216  8.1856  27.937  4.0975  77.207  10.186 71.885  5.3817 5.321991       11.52037 
1 1 1 0 16 -9  o 192.682 4.7931 199.275 9.8533  229.936 18.894  187.821 11.548  205.572 8.6144 186.798 5.7945 18.77419       10.38192 
1 1 1 0 16 -8  o 117.064 4.2920 73.462  5.3606  72.973  11.664  73.593  6.0358  115.197 9.5770 117.093 4.8315 -1.895393      10.72667 
1 1 1 0 16 -7  o 137.945 5.4639 102.303 8.0415  106.389 13.237  99.913  10.124  139.501 8.9407 135.811 7.0109 3.690414       11.36172 
1 1 1 0 16 -6  o 164.456 5.6984 145.489 9.9984  128.475 16.101  156.168 12.756  152.957 9.9199 170.015 7.0323 -17.05817      12.15966 
1 1 1 0 16 -5  o 50.537  7.4627 14.102  3.9027  13.507  6.6538  14.414  4.8185  48.444  12.714 50.684  9.2517 -2.239967      15.72344 
1 1 1 0 16 -4  f 58.284  5.2643 18.395  3.2382  23.672  7.0025  16.959  3.6521  64.967  10.458 55.770  6.2451 9.196388       12.18044 
1 1 1 0 16 -3  o 228.310 5.4529 280.161 13.282  269.178 24.501  284.733 15.807  221.634 10.361 229.823 6.4465 -8.189072      12.20313 
1 1 1 0 16 -2  o 115.998 4.8360 72.204  5.9849  0.0000  0.0000  72.204  5.9849  ?       ?      115.998 4.8360 0.000000       4.835971 
1 1 1 0 16 -1  o 133.410 4.1683 95.361  5.9329  102.462 11.878  93.000  6.8484  137.216 8.1504 131.643 4.8760 5.573517       9.497578 
1 1 1 0 16 0   o 180.908 5.5509 175.941 10.714  198.604 16.906  160.730 13.850  191.305 8.2831 172.354 7.5319 18.95099       11.19550 
1 1 1 0 16 1   o 115.408 4.0513 71.344  4.9883  72.095  10.094  71.101  5.7379  114.980 8.2838 115.133 4.6712 -0.1525345     9.510083 
1 1 1 0 16 2   o 80.216  4.3478 34.589  3.7071  28.004  8.8617  35.986  4.0814  70.218  12.276 81.773  4.6979 -11.55489      13.14410 
1 1 1 0 16 3   o 172.432 4.5102 159.429 8.2973  188.775 16.484  149.471 9.6024  186.499 8.2846 166.776 5.3967 19.72307       9.887316 
1 1 1 0 16 4   o 253.051 5.6978 344.420 15.383  338.540 27.937  346.979 18.428  248.425 10.541 253.543 6.8125 -5.117874      12.55051 
1 1 1 0 16 5   o 180.328 4.6495 174.430 8.9452  174.729 16.686  174.309 10.596  179.239 8.7258 180.063 5.5158 -0.8236542     10.32301 
1 1 1 0 16 6   o 218.246 5.2556 255.906 12.237  227.786 22.271  268.068 14.647  203.634 10.284 223.078 6.1540 -19.44456      11.98509 
1 1 1 0 16 7   o 73.799  5.0305 29.379  3.9372  0.0000  0.0000  29.379  3.9372  ?       ?      73.799  5.0305 0.000000       5.030499 
1 1 1 0 16 8   o 218.312 6.1291 256.779 14.276  0.0000  0.0000  256.779 14.276  ?       ?      218.312 6.1291 0.000000       6.129135 
1 1 1 0 16 9   o 88.706  4.5685 42.322  4.3090  0.0000  0.0000  42.322  4.3090  ?       ?      88.706  4.5685 0.000000       4.568504 
1 1 1 0 16 10  o 79.526  4.0958 33.982  3.4633  36.526  6.9301  33.135  3.9984  81.646  8.0609 78.420  4.8022 3.226517       9.382934 
1 1 1 0 16 11  o 32.283  7.8535 5.8784  2.6791  5.6014  5.4522  5.9666  3.0761  33.809  12.022 32.533  8.6955 1.275780       14.83703 
1 1 1 0 16 12  o 44.217  6.1329 10.739  2.8153  3.1413  5.4572  13.494  3.2864  29.918  11.732 49.612  6.3549 -19.69410      13.34242 
1 1 1 0 16 13  o 136.928 4.2263 100.565 6.1741  100.928 11.674  100.424 7.2749  135.970 8.0835 136.686 4.9886 -0.7158051     9.498887 
1 1 1 0 16 14  o 53.366  5.0084 15.447  2.8183  15.965  5.8575  15.290  3.2148  52.852  10.754 52.948  5.7850 -0.9603119E-01 12.21106 
1 1 1 0 16 15  o 19.950  8.3024 0.5547  2.9231  4.5000  4.5712  -2.1745 3.8019  30.585  10.994 18.931  8.6079 11.65351       13.96269 
1 1 1 0 16 16  o 74.188  3.4865 29.492  2.7596  26.194  3.6690  33.790  4.1876  69.582  4.9751 79.072  4.9895 -9.489456      7.046003 
1 1 1 0 16 17  o 125.312 3.7770 84.248  5.0497  82.694  7.9652  85.292  6.5297  123.605 6.0400 125.851 4.8631 -2.246468      7.754402 
1 1 1 0 16 18  o 72.773  4.0015 28.535  3.0949  29.008  3.3951  26.210  7.5280  73.308  4.3606 67.672  10.789 5.636284       11.63687 
1 1 1 0 16 19  o 55.303  4.3428 16.564  2.5418  16.228  2.8058  18.103  6.0021  54.631  4.8647 56.010  10.428 -1.378452      11.50684 
1 1 1 0 16 20  o 23.182  7.6788 2.8388  2.2127  2.8388  2.2127  0.0000  0.0000  23.182  7.6788 ?       ?      0.000000       7.678757 
1 1 1 0 16 21  o 52.619  3.6224 14.959  2.0212  14.008  2.6612  16.256  3.1071  50.618  4.9928 54.452  5.4204 -3.833755      7.369473 
1 1 1 0 16 22  o 29.017  5.4059 4.7241  1.6120  6.1256  2.1934  3.0780  2.3771  32.866  6.4855 23.957  7.9599 8.908634       10.26754 
1 1 1 0 16 23  o 23.919  6.0085 3.2611  1.5313  2.2047  2.0470  4.6035  2.3076  20.963  7.3756 28.234  7.5244 -7.270336      10.53646 
1 1 1 0 16 24  o 27.560  6.3700 4.3619  1.8355  3.4116  2.4462  5.5864  2.7767  24.784  8.0673 30.851  8.2682 -6.067230      11.55181 
1 1 1 0 16 25  o 51.524  3.6363 14.426  1.9861  16.230  2.7834  12.556  2.8347  54.290  4.8568 47.402  5.7208 6.888371       7.504362 
1 1 1 0 16 26  o 44.196  3.8483 10.677  1.7965  11.783  2.5112  9.5174  2.5710  46.006  5.2079 40.981  6.0633 5.025150       7.992887 
1 1 1 0 16 27  o 22.348  6.9397 2.8473  1.8283  2.5707  3.5221  2.9494  2.1391  24.134  9.4356 22.932  7.5477 1.201601       12.08297 
1 1 1 0 16 28  o 21.775  5.6498 2.7396  1.3238  0.0322  2.2663  4.1418  1.6310  16.394  7.0826 26.744  5.8765 -10.35061      9.203015 
1 1 1 0 16 29  o 103.997 3.3468 58.669  3.7134  56.757  5.7813  60.012  4.8450  100.835 5.3935 104.589 4.3419 -3.753647      6.923995 
1 1 1 0 16 30  f 11.908  5.1891 -0.1420 1.2378  -0.4262 2.1449  -0.0001 1.5157  15.127  6.7018 13.480  5.8079 1.647401       8.868238 
1 1 1 0 16 31  o 89.716  3.3750 43.773  3.2305  44.401  4.3368  42.991  4.8419  89.555  4.5540 87.635  5.2019 1.919975       6.913671 
1 1 1 0 16 32  o 56.582  3.4040 17.507  2.0454  17.570  2.8535  17.440  2.9333  56.007  4.8225 55.706  4.9883 0.3008537      6.938271 
1 1 1 0 16 33  o 44.829  4.3471 11.234  2.0530  10.129  3.1497  12.049  2.7070  40.790  7.5144 45.741  5.6684 -4.950867      9.412629 
1 1 1 0 17 -31 o 46.083  6.1010 12.385  2.9259  6.4431  5.7973  14.416  3.3892  31.084  12.119 49.429  6.5910 -18.34497      13.79494 
1 1 1 0 17 -30 o 22.432  7.1614 2.9574  1.9342  3.2791  2.3457  2.2744  3.4186  23.610  7.9087 22.798  9.1709 0.8112202      12.10999 
1 1 1 0 17 -29 o 41.463  5.7771 9.8618  2.4862  9.1501  3.3706  10.711  3.6821  38.474  8.4431 41.626  8.5763 -3.152317      12.03490 
1 1 1 0 17 -28 o 18.683  7.4174 1.3312  2.2066  4.7198  2.9458  -3.0010 3.3308  27.825  8.8332 15.896  7.5042 11.92850       11.59040 
1 1 1 0 17 -27 o 26.756  9.6079 4.0931  3.4906  4.0931  3.4906  0.0000  0.0000  26.756  9.6079 ?       ?      0.000000       9.607908 
1 1 1 0 17 -26 o 53.541  5.1601 16.025  2.9111  18.499  4.3220  13.970  3.9385  56.298  7.3729 48.532  7.8764 7.765850       10.78873 
1 1 1 0 17 -25 o 70.085  3.5920 26.736  2.6769  27.237  4.1467  26.379  3.5050  69.751  5.6198 69.085  4.7849 0.6666870      7.380892 
1 1 1 0 17 -24 o 12.993  5.9208 -0.9998 1.8116  -0.4255 3.0382  -1.3167 2.2567  18.162  8.0146 14.320  6.5570 3.842133       10.35512 
1 1 1 0 17 -23 o 46.609  6.2180 12.286  3.0149  20.502  7.4092  10.655  3.3005  56.221  12.657 42.815  7.4987 13.40612       14.71185 
1 1 1 0 17 -22 o 29.243  7.7248 5.0159  2.4460  4.4628  6.4863  5.1076  2.6410  31.537  12.651 29.459  8.1348 2.077759       15.04097 
1 1 1 0 17 -21 o 38.390  8.0082 8.5960  3.1739  9.8421  6.8679  8.2576  3.5790  39.836  13.532 37.252  9.0862 2.584347       16.29927 
1 1 1 0 17 -20 o 46.129  13.187 13.411  6.8155  13.411  6.8155  0.0000  0.0000  46.129  13.187 ?       ?      0.000000       13.18718 
1 1 1 0 17 -19 o 157.006 9.4932 140.629 15.827  140.629 15.827  0.0000  0.0000  157.006 9.4932 ?       ?      0.000000       9.493231 
1 1 1 0 17 -18 o 71.692  6.8424 28.490  5.1701  26.614  8.1971  29.730  6.6624  66.831  11.934 72.385  8.8086 -5.554588      14.83300 
1 1 1 0 17 -17 o 21.645  8.8643 1.1000  3.2610  -6.0296 6.3320  3.6734  3.8043  22.058  10.393 27.527  10.010 -5.468502      14.42948 
1 1 1 0 17 -16 o 19.907  8.5911 -0.1466 3.3275  -5.9209 6.6075  1.8154  3.8515  22.828  10.712 24.319  9.7512 -1.490440      14.48561 
1 1 1 0 17 -15 o 95.066  5.8546 49.191  5.9092  55.247  9.3828  45.210  7.6074  99.498  8.9340 90.353  7.9735 9.144569       11.97470 
1 1 1 0 17 -14 o 60.594  6.9126 20.248  4.3888  20.948  7.3153  19.855  5.4858  59.902  11.866 59.362  8.9391 0.5399055      14.85620 
1 1 1 0 17 -13 o 171.792 4.7044 158.893 8.6225  151.567 16.813  161.507 10.044  165.169 9.5823 172.930 5.4438 -7.761459      11.02066 
1 1 1 0 17 -12 o 28.519  8.9396 4.4526  3.0259  2.7594  6.5219  4.9170  3.4158  31.050  12.605 29.987  9.5108 1.063568       15.79036 
1 1 1 0 17 -11 o 132.525 4.4326 94.374  6.2673  94.088  12.479  94.470  7.2476  130.568 9.0137 132.431 5.1296 -1.862198      10.37106 
1 1 1 0 17 -10 o 123.584 7.4820 83.372  9.8187  0.0000  0.0000  83.372  9.8187  ?       ?      123.584 7.4820 0.000000       7.482045 
1 1 1 0 17 -9  o 43.191  7.5797 10.426  3.3654  0.0000  0.0000  10.426  3.3654  ?       ?      43.191  7.5797 0.000000       7.579721 
1 1 1 0 17 -8  o 268.465 7.2245 391.051 20.693  0.0000  0.0000  391.051 20.693  ?       ?      268.465 7.2245 0.000000       7.224498 
1 1 1 0 17 -7  o 158.796 4.5541 135.404 7.7155  140.561 15.157  133.601 8.9637  160.085 8.9099 157.544 5.3329 2.541733       10.38395 
1 1 1 0 17 -6  o 85.072  3.8395 38.784  3.4849  36.491  5.3361  40.490  4.6018  82.006  6.1436 86.645  4.9993 -4.638405      7.920628 
1 1 1 0 17 -5  o 41.741  5.9329 9.5756  2.5678  5.2897  4.0999  12.342  3.2938  31.600  10.452 47.326  6.7115 -15.72524      12.42103 
1 1 1 0 17 -4  o 100.050 3.6492 53.613  3.8953  54.114  5.8216  53.206  5.2415  100.123 5.4706 99.506  4.9372 0.6173019      7.369063 
1 1 1 0 17 -3  o 75.447  4.3906 30.641  3.5189  36.799  6.1636  27.663  4.2861  82.150  7.1023 71.453  5.6689 10.69629       9.087299 
1 1 1 0 17 -2  o 86.868  3.6316 40.411  3.3657  44.566  5.1604  37.335  4.4401  90.865  5.3466 83.201  5.0255 7.664322       7.337698 
1 1 1 0 17 -1  o 363.881 7.5176 718.069 29.185  740.797 36.158  675.581 49.438  368.095 9.2070 346.892 13.358 21.20288       16.22366 
1 1 1 0 17 0   o 86.015  4.1570 39.668  3.8149  42.508  5.1155  36.110  5.7261  88.721  5.4304 81.488  6.6441 7.232735       8.580974 
1 1 1 0 17 1   o 144.748 4.0810 112.315 6.3024  115.048 8.0242  107.915 10.182  146.289 5.1412 141.287 6.7549 5.002380       8.488849 
1 1 1 0 17 2   o 20.557  7.2935 1.9896  2.0057  2.1768  2.8078  1.7946  2.8661  22.864  8.5489 22.185  8.5564 0.6791458      12.09526 
1 1 1 0 17 3   o 32.944  5.8494 6.0184  1.9806  6.2891  2.8214  5.7554  2.7812  33.365  8.0242 31.929  8.1397 1.435984       11.42994 
1 1 1 0 17 4   o 69.500  3.6252 25.939  2.6788  24.140  3.8635  27.604  3.7174  66.752  5.4731 71.513  4.9019 -4.760994      7.347377 
1 1 1 0 17 5   o 102.175 3.3093 55.877  3.6075  54.415  5.1235  57.314  5.0803  100.649 4.7713 103.319 4.6088 -2.670265      6.633718 
1 1 1 0 17 6   o 22.899  7.2169 2.8099  1.9691  2.5532  2.7108  3.0967  2.8652  23.498  8.4640 25.075  8.7315 -1.576757      12.16050 
1 1 1 0 17 7   o 14.689  6.2776 -0.0414 1.7446  0.8290  2.4567  -0.9268 2.4778  19.046  7.7345 16.063  7.1550 2.983149       10.53640 
1 1 1 0 17 8   o 105.260 3.4376 59.334  3.8606  59.513  5.4923  59.159  5.4275  105.212 4.8929 104.905 4.8493 0.3063736      6.888895 
1 1 1 0 17 9   o 105.793 3.3321 59.929  3.7609  57.856  5.3310  61.983  5.3065  103.735 4.8168 107.403 4.6309 -3.668007      6.681859 
1 1 1 0 17 10  o 30.265  6.4180 5.1398  2.0081  8.1923  2.7989  1.9020  2.8826  38.261  7.1185 22.401  8.5962 15.85997       11.16106 
1 1 1 0 17 11  o 62.951  3.7642 21.326  2.5165  21.042  3.4848  21.634  3.6380  62.264  5.2962 63.108  5.4569 -0.8436966     7.604463 
1 1 1 0 17 12  o 60.572  3.8025 19.760  2.4449  21.050  3.2673  18.118  3.6856  62.326  4.9543 57.552  6.0952 4.774265       7.854725 
1 1 1 0 17 13  o 45.333  7.2965 11.469  3.4093  11.469  3.4093  0.0000  0.0000  45.333  7.2965 ?       ?      0.000000       7.296540 
1 1 1 0 17 14  o 14.848  6.5534 -0.5685 2.0322  -3.5408 3.6987  0.7168  2.4322  17.166  8.0419 18.673  7.6522 -1.507853      11.10083 
1 1 1 0 17 15  o 37.873  5.8190 7.9483  2.2760  0.5333  3.9791  11.554  2.7747  22.701  9.5821 45.818  5.8066 -23.11681      11.20415 
1 1 1 0 17 16  o 28.174  7.6258 4.5114  2.3482  8.7105  3.8385  2.0000  2.9685  38.775  9.3806 22.657  8.7165 16.11750       12.80521 
1 1 1 0 17 17  o 30.896  6.1602 5.3794  1.9594  4.1318  2.8342  6.5214  2.7117  27.338  8.6628 33.745  7.7017 -6.406923      11.59138 
1 1 1 0 17 18  o 105.203 4.5719 59.850  5.1316  59.850  5.1316  0.0000  0.0000  105.203 4.5719 ?       ?      0.000000       4.571949 
1 1 1 0 17 19  o 20.029  7.3349 1.8450  2.0479  2.8713  3.0795  1.0314  2.7421  24.533  8.9930 20.022  8.1558 4.510332       12.14049 
1 1 1 0 17 20  o 32.907  6.2417 6.1417  2.1112  5.0294  3.0789  7.1289  2.9004  29.524  8.9771 35.016  7.9459 -5.491774      11.98853 
1 1 1 0 17 21  o 16.252  6.7672 0.4345  1.9435  2.1068  3.0002  -0.7746 2.5512  22.609  8.7446 16.285  7.2567 6.323483       11.36346 
1 1 1 0 17 22  o 16.050  6.4616 0.7373  1.6986  -0.2202 2.3931  1.7097  2.4115  16.553  7.2139 20.378  7.8516 -3.825327      10.66251 
1 1 1 0 17 23  o 33.645  5.1167 6.3479  1.7788  7.7375  2.6309  5.1777  2.4143  36.541  7.0033 29.632  7.6000 6.908419       10.33472 
1 1 1 0 17 24  o 20.257  8.3378 1.1284  2.9034  0.7416  3.5513  1.9081  5.0423  21.200  9.0058 25.778  10.829 -4.577965      14.08409 
1 1 1 0 17 25  o 33.340  6.4233 6.4461  2.2019  5.9156  2.6063  7.7688  4.1156  31.420  7.8089 35.092  10.311 -3.672268      12.93434 
1 1 1 0 17 26  o 13.262  5.8861 -0.4327 1.6620  -0.9152 2.3939  0.0162  2.3092  15.304  6.9069 16.475  7.1335 -1.171825      9.929302 
1 1 1 0 17 27  o 57.027  5.0168 18.157  3.0213  19.602  3.8144  15.724  4.9496  58.606  6.1942 50.236  9.5845 8.370316       11.41187 
1 1 1 0 17 28  o 18.880  6.9490 1.7523  1.8413  2.2709  3.0146  1.4437  2.3256  22.348  8.7316 19.222  7.6199 3.125443       11.58897 
1 1 1 0 17 29  o 34.968  4.7866 6.8959  1.7389  7.6854  3.2054  6.5667  2.0700  35.094  8.6230 33.618  5.9909 1.475967       10.49985 
1 1 1 0 17 30  o 22.831  6.3754 3.0933  1.6125  5.8469  3.0034  1.9782  1.9113  30.402  8.7730 19.519  7.0955 10.88256       11.28320 
1 1 1 0 17 31  o 49.471  3.8535 13.543  2.0179  12.159  3.1807  14.475  2.6104  45.203  6.8063 50.611  4.8955 -5.408230      8.383984 
1 1 1 0 18 -29 o 20.920  7.1687 2.5175  1.9277  5.4175  2.7916  -0.1255 2.6651  29.083  8.4769 16.978  7.4986 12.10574       11.31751 
1 1 1 0 18 -28 o 65.553  3.7651 23.658  2.6222  24.133  3.9303  23.277  3.5202  64.912  5.7341 64.140  5.1886 0.7721024      7.733150 
1 1 1 0 18 -27 o 23.819  8.6441 3.1732  2.8349  2.8234  3.0440  5.4609  7.7841  23.316  8.8606 31.533  13.361 -8.216650      16.03213 
1 1 1 0 18 -26 o 17.099  7.4975 -0.1222 2.6199  0.2391  2.8123  -2.4953 7.2073  18.214  7.8792 24.428  11.372 -6.214031      13.83481 
1 1 1 0 18 -25 o 23.295  7.3977 3.1691  2.0660  4.6174  3.2208  2.1565  2.6931  27.635  9.2673 21.526  8.2964 6.108343       12.43838 
1 1 1 0 18 -24 o 22.166  7.6324 2.7253  2.1863  5.6455  3.1237  -0.0786 3.0609  30.203  9.0107 18.518  8.1120 11.68586       12.12423 
1 1 1 0 18 -23 o 33.572  7.8794 6.7997  2.7738  0.0000  0.0000  6.7997  2.7738  ?       ?      33.572  7.8794 0.000000       7.879408 
1 1 1 0 18 -22 o 74.837  4.8668 30.990  3.8647  0.0000  0.0000  30.990  3.8647  ?       ?      74.837  4.8668 0.000000       4.866780 
1 1 1 0 18 -21 o 22.267  9.5153 0.7874  4.0071  0.0000  0.0000  0.7874  4.0071  ?       ?      22.267  9.5153 0.000000       9.515271 
1 1 1 0 18 -20 o 18.692  7.4759 1.1685  2.2575  2.2648  6.4098  1.0132  2.4120  28.453  12.093 18.794  7.6516 9.659111       14.31070 
1 1 1 0 18 -19 o 36.856  6.7273 7.8074  2.5478  7.2332  6.5026  7.9115  2.7692  35.192  13.039 36.895  7.2935 -1.702847      14.94020 
1 1 1 0 18 -18 f 19.630  7.7446 1.3838  2.3916  -7.1133 6.7552  2.6015  2.5573  21.757  10.390 22.794  8.2194 -1.036402      13.24792 
1 1 1 0 18 -17 o 17.174  7.5837 -0.5770 2.7247  4.7918  6.3909  -1.7696 3.0122  32.187  12.672 16.552  7.5779 15.63513       14.76519 
1 1 1 0 18 -16 o 52.215  7.2728 15.426  3.9415  15.706  7.4025  15.315  4.6565  49.690  13.577 51.370  8.8135 -1.679790      16.18701 
1 1 1 0 18 -15 o 22.668  9.4200 1.0673  3.7556  -0.0000 6.1048  1.7172  4.7636  26.398  11.513 25.794  10.655 0.6037960      15.68679 
1 1 1 0 18 -14 o 82.650  5.2744 37.276  4.6267  40.028  8.5912  36.152  5.4909  83.439  9.8400 80.959  6.4094 2.480667       11.74337 
1 1 1 0 18 -13 o 42.768  7.0204 10.296  3.0922  0.4988  6.8693  12.786  3.4629  28.582  12.340 47.769  7.0025 -19.18703      14.18800 
1 1 1 0 18 -12 o 70.201  4.8180 26.764  3.5867  27.000  8.3291  26.710  3.9741  67.602  11.987 69.983  5.3634 -2.380859      13.13229 
1 1 1 0 18 -11 f 21.286  8.1803 1.7549  2.6128  -0.4837 7.5760  2.0571  2.7835  29.114  12.758 22.348  8.4778 6.766066       15.31775 
1 1 1 0 18 -10 o 36.490  7.6884 7.5747  2.8987  3.8125  7.2453  8.2917  3.1629  33.152  13.346 38.132  8.0283 -4.980278      15.57424 
1 1 1 0 18 -9  o 131.640 5.7671 93.936  8.0997  92.101  12.758  95.175  10.483  128.383 9.3793 131.590 7.4982 -3.207077      12.00808 
1 1 1 0 18 -8  o 81.251  4.8970 35.734  4.2252  33.383  8.7640  36.446  4.8227  76.304  11.090 81.892  5.5527 -5.588112      12.40259 
1 1 1 0 18 -7  o 96.400  4.3324 49.989  4.4559  49.439  9.4439  50.147  5.0538  93.950  9.5548 96.312  4.9348 -2.361801      10.75388 
1 1 1 0 18 -6  o 99.880  4.2328 53.628  4.5106  61.064  9.5020  51.465  5.1248  105.033 8.5537 97.589  4.9381 7.443382       9.876769 
1 1 1 0 18 -5  o 212.431 4.9787 243.231 11.284  266.129 19.372  231.472 13.882  220.242 8.2440 206.596 6.2981 13.64597       10.37452 
1 1 1 0 18 -4  o 213.687 4.9328 246.015 11.246  255.505 19.274  241.116 13.847  215.774 8.3725 210.971 6.1521 4.803238       10.38970 
1 1 1 0 18 -3  o 47.294  5.6472 12.249  2.7931  21.173  5.3057  8.8283  3.2852  61.653  8.2750 39.489  8.0701 22.16326       11.55859 
1 1 1 0 18 -2  o 30.757  6.9303 5.3403  2.2197  8.4607  3.8662  3.8060  2.7110  38.406  9.4903 26.550  8.4786 11.85615       12.72604 
1 1 1 0 18 -1  o 16.239  7.0139 -0.2052 2.2214  -0.7025 3.9273  0.0288  2.6937  20.990  9.1921 18.300  7.8102 2.690573       12.06209 
1 1 1 0 18 0   o 26.275  7.5408 3.8552  2.2245  7.4696  4.0613  2.3062  2.6587  36.157  10.126 22.747  8.3534 13.40977       13.12654 
1 1 1 0 18 1   o 74.591  3.9194 29.941  3.1081  31.119  4.8739  29.134  4.0351  75.590  6.0953 73.335  5.1908 2.255219       8.006091 
1 1 1 0 18 2   o 47.965  4.6759 12.494  2.3624  17.195  3.4068  8.1391  3.2788  56.119  5.7722 37.837  8.3463 18.28237       10.14789 
1 1 1 0 18 3   o 19.981  7.1494 1.8653  1.9311  2.4145  2.6639  1.2570  2.8035  23.005  8.3746 20.856  8.3347 2.148832       11.81532 
1 1 1 0 18 4   o 27.371  6.7007 4.2292  1.9410  8.6234  2.8255  0.3022  2.6710  39.257  7.0029 18.686  7.8670 20.57110       10.53235 
1 1 1 0 18 5   o 37.660  6.3361 7.8923  2.4554  7.8565  3.0156  7.9626  4.2297  37.238  7.8384 37.224  10.301 0.1315308E-01  12.94431 
1 1 1 0 18 6   o 112.229 3.8763 67.626  4.6414  67.753  5.7671  67.392  7.8198  112.138 4.8204 111.165 6.6233 0.9729080      8.191735 
1 1 1 0 18 7   o 41.099  5.5038 9.2874  2.3527  8.3579  2.8632  11.220  4.1283  38.547  7.2275 44.321  9.0368 -5.774254      11.57148 
1 1 1 0 18 8   o 18.339  8.0399 -0.5897 3.0119  -7.4702 5.1934  2.8972  3.6971  18.458  8.8905 25.999  9.7922 -7.540522      13.22607 
1 1 1 0 18 9   o 36.309  5.2877 7.2707  1.9882  10.682  2.9567  4.4550  2.6862  43.852  6.5179 28.179  8.3442 15.67235       10.58817 
1 1 1 0 18 10  o 101.883 3.8467 55.793  4.1813  54.595  5.1701  58.059  7.1094  100.568 4.8185 103.023 6.5014 -2.455330      8.092364 
1 1 1 0 18 11  o 196.440 4.1667 207.798 8.7326  203.683 12.404  211.843 12.297  193.509 6.0079 197.454 5.8370 -3.945145      8.376499 
1 1 1 0 18 12  o 88.892  3.3382 42.425  3.1659  42.665  4.4637  42.182  4.4910  88.734  4.7320 88.212  4.7899 0.5213470      6.733127 
1 1 1 0 18 13  o 24.854  6.6989 3.5031  1.8166  3.8240  2.8932  3.2942  2.3340  26.581  8.7794 24.565  7.8695 2.016682       11.79009 
1 1 1 0 18 14  o 37.604  5.4690 7.8478  2.1299  8.5128  3.2650  7.3551  2.8101  38.403  8.2172 35.808  7.5912 2.595150       11.18702 
1 1 1 0 18 15  o 37.470  5.9031 7.8559  2.2818  7.1296  4.0147  8.2024  2.7732  34.784  10.174 37.943  7.1119 -3.159584      12.41295 
1 1 1 0 18 16  f 139.445 3.7018 104.901 5.5073  99.280  7.6285  111.020 7.9590  134.868 5.3016 142.663 5.2290 -7.795105      7.446433 
1 1 1 0 18 17  o 69.328  4.6314 26.247  3.4060  22.792  3.6862  46.413  8.9056  64.303  5.4237 89.325  9.4901 -25.02128      10.93067 
1 1 1 0 18 18  o 31.442  6.2592 5.6533  2.0259  2.8358  2.7830  8.8292  2.9547  23.722  8.5713 39.092  7.3543 -15.37013      11.29394 
1 1 1 0 18 19  o 76.195  3.9685 31.586  3.2150  33.102  4.6097  30.150  4.4861  77.259  5.6312 73.655  5.7545 3.604164       8.051442 
1 1 1 0 18 20  o 62.645  4.0972 21.441  2.7234  24.876  4.1309  18.801  3.6219  66.701  5.8644 57.886  5.9493 8.814613       8.353745 
1 1 1 0 18 21  o 51.403  4.1857 14.506  2.2756  12.138  3.7513  15.884  2.8624  45.301  8.0568 53.458  5.0798 -8.157185      9.524498 
1 1 1 0 18 22  o 22.093  6.9358 2.7880  1.8207  3.4730  2.7003  2.2169  2.4653  24.799  8.4847 21.424  8.0105 3.375828       11.66866 
1 1 1 0 18 23  o 56.161  3.6849 17.239  2.1957  19.183  3.1905  15.489  3.0263  58.605  5.1552 52.460  5.4883 6.144596       7.529767 
1 1 1 0 18 24  o 19.759  6.9764 2.0555  1.8330  2.0406  2.5762  2.0707  2.6085  21.105  8.1199 21.233  8.1703 -0.1280041     11.51898 
1 1 1 0 18 25  o 35.674  5.8220 7.3236  2.1394  10.767  3.0284  3.8924  3.0229  42.871  6.8516 25.842  8.9703 17.02950       11.28761 
1 1 1 0 18 26  o 21.594  7.6694 2.5349  2.2184  -2.6758 5.1352  3.7303  2.4597  20.602  9.5936 25.023  8.0851 -4.421276      12.54619 
1 1 1 0 18 27  o 32.380  6.2449 6.1646  2.0792  1.6656  3.8417  8.0283  2.4726  22.596  9.4698 36.924  6.5146 -14.32850      11.49423 
1 1 1 0 18 28  o 18.658  8.0176 0.5284  2.8735  3.5993  3.6611  -4.3992 4.6375  25.386  9.7005 17.947  8.5809 7.438536       12.95111 
1 1 1 0 18 29  o 39.140  7.9351 9.5542  3.2002  16.401  4.0228  -2.2478 5.2814  51.940  7.4746 20.721  9.6758 31.21912       12.22666 
1 1 1 0 19 -26 f 29.934  7.4281 5.5529  2.3610  4.8791  2.9145  6.8393  4.0271  27.644  8.7872 31.703  10.352 -4.058838      13.57885 
1 1 1 0 19 -25 f 72.478  4.7589 29.431  3.6595  30.866  7.7920  29.025  4.1451  67.597  11.196 71.423  5.4814 -3.826225      12.46610 
1 1 1 0 19 -24 o 77.180  4.2601 32.968  3.4943  46.329  7.8093  29.623  3.9073  87.103  8.5122 72.599  5.0764 14.50352       9.910975 
1 1 1 0 19 -23 o 68.456  4.9978 26.245  3.6250  34.067  7.3162  23.700  4.1732  73.798  9.5136 64.252  6.1634 9.546646       11.33566 
1 1 1 0 19 -22 o 21.471  7.9310 2.3716  2.4022  -1.2380 5.1205  3.3902  2.7201  21.859  9.9586 24.345  8.5058 -2.485720      13.09669 
1 1 1 0 19 -21 o 27.278  8.5852 4.5155  2.7876  2.4312  6.8942  4.9228  3.0479  28.261  12.281 28.336  8.9838 -0.7524300E-01 15.21607 
1 1 1 0 19 -20 o 20.444  8.3339 1.4029  2.8658  -1.1945 6.3301  2.0725  3.2141  24.292  11.069 22.394  8.9325 1.898241       14.22372 
1 1 1 0 19 -19 o 78.245  4.9706 33.987  4.1279  43.460  8.9372  31.418  4.6540  83.614  10.232 74.631  5.8929 8.983292       11.80747 
1 1 1 0 19 -18 o 17.807  7.9374 -0.6611 3.0550  0.0000  0.0000  -0.6611 3.0550  ?       ?      17.807  7.9374 0.000000       7.937380 
1 1 1 0 19 -17 o 27.378  9.4351 4.2970  3.3414  0.0000  0.0000  4.2970  3.3414  ?       ?      27.378  9.4351 0.000000       9.435130 
1 1 1 0 19 -16 o 39.548  8.6826 9.4021  3.5631  0.0000  0.0000  9.4021  3.5631  ?       ?      39.548  8.6826 0.000000       8.682592 
1 1 1 0 19 -15 o 66.365  5.0568 24.308  3.5535  19.672  7.7497  25.542  3.9986  54.463  13.423 67.796  5.5776 -13.33263      14.53583 
1 1 1 0 19 -14 o 18.620  7.7739 0.6419  2.5747  -4.8459 6.3020  1.7414  2.8208  22.193  10.429 21.375  8.4178 0.8188457      13.40249 
1 1 1 0 19 -13 o 43.972  6.0021 10.855  2.7423  19.636  6.7499  9.1196  3.0011  56.273  11.627 39.756  7.3459 16.51682       13.75346 
1 1 1 0 19 -12 o 100.976 4.3048 55.320  4.6377  54.422  9.9953  55.567  5.2353  96.416  9.8553 100.968 4.8600 -4.552643      10.98848 
1 1 1 0 19 -11 f 39.122  8.5959 8.9783  3.4899  11.355  6.5208  8.0244  4.1313  42.557  13.088 36.569  10.202 5.988274       16.59468 
1 1 1 0 19 -10 o 17.913  8.2759 -2.5693 3.7087  3.5654  6.4781  -5.5603 4.5233  30.958  12.564 17.698  8.4654 13.25989       15.14988 
1 1 1 0 19 -9  o 32.325  13.073 4.0234  6.9872  4.0234  6.9872  0.0000  0.0000  32.325  13.073 ?       ?      0.000000       13.07295 
1 1 1 0 19 -8  o 92.387  4.2510 46.130  4.1901  54.654  9.5592  44.102  4.6618  97.858  9.2663 90.027  4.8716 7.830353       10.46886 
1 1 1 0 19 -7  o 61.660  5.2464 20.808  3.4186  23.575  8.0893  20.207  3.7720  62.292  12.605 60.550  5.9144 1.742031       13.92316 
1 1 1 0 19 -6  o 60.271  5.0440 19.836  3.2136  12.146  7.8299  21.394  3.5241  44.568  14.428 62.525  5.3339 -17.95750      15.38225 
1 1 1 0 19 -5  o 45.680  6.7755 11.683  3.2020  0.0000  0.0000  11.683  3.2020  ?       ?      45.680  6.7755 0.000000       6.775533 
1 1 1 0 19 -4  o 140.404 3.7250 106.070 5.5800  124.284 8.3729  91.517  7.4842  151.375 5.1844 129.804 5.4042 21.57141       7.488917 
1 1 1 0 19 -3  f 21.675  7.8390 2.2148  2.3285  5.9459  3.9023  0.1519  2.9017  32.358  10.154 19.034  8.1144 13.32387       12.99763 
1 1 1 0 19 -2  o 26.305  7.8086 3.8910  2.3502  5.7020  3.8539  2.8188  2.9654  31.806  10.104 24.344  8.8398 7.461203       13.42515 
1 1 1 0 19 -1  o 59.262  4.3152 19.039  2.7096  26.901  4.3863  14.188  3.4457  70.049  5.9246 50.545  6.5432 19.50428       8.826919 
1 1 1 0 19 0   o 40.152  5.6930 8.9287  2.3705  8.6504  3.8056  9.1052  3.0302  38.551  9.3488 40.100  7.3537 -1.548603      11.89446 
1 1 1 0 19 1   o 276.246 5.2924 413.879 15.598  441.914 22.301  387.027 21.825  283.264 7.3792 264.687 7.7285 18.57666       10.68557 
1 1 1 0 19 2   o 40.892  7.0402 9.4213  2.9606  8.9463  4.9443  9.6868  3.6966  38.956  11.260 40.980  8.7226 -2.024380      14.24357 
1 1 1 0 19 3   o 106.335 3.9567 60.892  4.4888  59.146  7.1501  62.028  5.7668  103.789 6.4896 107.004 5.0514 -3.215439      8.223871 
1 1 1 0 19 4   o 53.519  4.9701 15.641  2.8055  17.416  3.9577  13.848  3.9774  55.975  6.7642 49.494  7.7897 6.481182       10.31674 
1 1 1 0 19 5   o 75.341  4.6069 30.802  3.6853  32.974  6.9129  29.940  4.3559  76.403  8.6320 73.991  5.5585 2.412399       10.26682 
1 1 1 0 19 6   o 105.703 3.5082 60.091  3.9564  53.243  5.4278  67.853  5.7791  98.905  5.1617 111.914 4.8401 -13.00935      7.075972 
1 1 1 0 19 7   o 40.410  5.4932 9.0445  2.3069  4.5368  2.9881  15.696  3.6296  28.382  8.8814 53.097  6.5457 -24.71532      11.03299 
1 1 1 0 19 8   o 43.410  6.3136 10.538  2.8384  9.4367  5.9065  10.869  3.2366  39.641  12.500 43.821  7.1708 -4.180305      14.41051 
1 1 1 0 19 9   o 149.790 3.6940 120.942 5.9034  125.757 8.4199  116.286 8.2793  151.977 5.1928 146.073 5.3125 5.904068       7.428862 
1 1 1 0 19 10  o 33.488  6.6561 6.3944  2.2943  5.8937  2.7918  7.4360  4.0266  31.796  8.1821 35.367  10.144 -3.570292      13.03274 
1 1 1 0 19 11  o 23.616  6.8576 3.1667  1.8300  5.1668  2.5767  1.1311  2.5995  29.791  7.9565 19.743  7.9776 10.04780       11.26711 
1 1 1 0 19 12  o 18.348  7.3885 0.9913  2.2215  2.2918  2.4893  -4.0960 4.9233  21.979  8.0811 19.769  9.2667 2.210604       12.29535 
1 1 1 0 19 13  o 58.575  4.4180 18.756  2.7407  21.261  3.2599  12.716  5.0614  62.197  4.9536 45.572  10.609 16.62569       11.70820 
1 1 1 0 19 14  o 33.853  8.3704 6.8076  3.0062  4.9779  3.9856  9.2224  4.5786  29.663  10.300 38.598  10.731 -8.935219      14.87388 
1 1 1 0 19 15  o 11.069  5.2982 -2.3463 1.7783  -1.3686 2.5269  -3.3054 2.5029  15.287  6.9766 13.038  6.2523 2.249298       9.368271 
1 1 1 0 19 16  o 39.469  6.3984 8.9137  2.6021  8.9508  2.8295  8.7102  6.6258  39.305  7.0042 37.051  13.244 2.253605       14.98247 
1 1 1 0 19 17  o 21.626  7.7888 2.3978  2.2955  0.2571  4.1825  3.3206  2.7461  21.943  9.5506 24.552  8.5482 -2.608809      12.81738 
1 1 1 0 19 18  o 62.814  4.4651 21.738  2.9728  19.732  5.1593  22.735  3.6374  57.398  8.6975 63.789  5.3953 -6.390179      10.23498 
1 1 1 0 19 19  o 28.123  7.5212 4.7359  2.3005  6.0285  4.0626  4.1257  2.7912  31.178  10.408 26.431  8.6180 4.746576       13.51309 
1 1 1 0 19 20  o 21.533  7.6561 2.4758  2.2112  3.7651  3.8949  1.8626  2.6861  26.502  10.035 20.953  8.2262 5.549658       12.97543 
1 1 1 0 19 21  o 16.439  6.9392 0.4287  2.0869  3.7367  4.3923  -0.5359 2.3717  26.900  10.531 15.717  7.0006 11.18325       12.64596 
1 1 1 0 19 22  o 38.172  6.1220 8.4387  2.4090  7.0552  5.2013  8.8165  2.7180  32.844  11.735 38.676  6.8370 -5.832657      13.58167 
1 1 1 0 19 23  o 35.250  6.7874 7.3663  2.4600  -0.7171 7.2621  8.4141  2.6146  25.711  11.769 37.757  6.7376 -12.04631      13.56135 
1 1 1 0 19 24  o 13.326  5.9600 -0.5161 1.7380  -6.0751 3.8549  0.9022  1.9472  14.934  7.2999 16.904  6.8777 -1.969224      10.02953 
1 1 1 0 19 25  o 35.694  6.2945 7.5120  2.3095  8.7966  3.2614  6.2200  3.2708  37.435  8.3753 31.013  9.2132 6.422373       12.45108 
1 1 1 0 19 26  o 13.795  6.2941 -0.9434 2.0551  -0.6942 3.8158  -1.0452 2.4391  19.183  8.6833 14.997  6.8480 4.186801       11.05874 
1 1 1 0 20 -23 o 32.847  12.602 7.9617  6.1949  7.9617  6.1949  0.0000  0.0000  32.847  12.602 ?       ?      0.000000       12.60248 
1 1 1 0 20 -22 o 42.632  12.701 13.682  6.2095  13.682  6.2095  0.0000  0.0000  42.632  12.701 ?       ?      0.000000       12.70105 
1 1 1 0 20 -21 o 24.305  10.998 0.0000  6.1151  0.0000  6.1151  0.0000  0.0000  24.305  10.998 ?       ?      0.000000       10.99773 
1 1 1 0 20 -20 o 23.686  9.5758 2.4874  3.7474  2.5183  6.6625  2.4731  4.5322  27.539  12.019 24.815  10.333 2.724173       15.85005 
1 1 1 0 20 -19 f 23.630  9.6025 2.3601  3.7897  13.630  6.5671  -3.2667 4.6402  43.076  13.114 18.968  8.9249 24.10812       15.86251 
1 1 1 0 20 -18 o 39.640  7.3662 9.4012  3.0007  17.085  7.0551  7.7043  3.3155  48.511  13.255 35.007  8.8671 13.50441       15.94726 
1 1 1 0 20 -17 o 17.773  7.8186 -0.1739 2.8698  5.4130  6.4231  -1.5674 3.2078  31.003  12.536 16.968  7.7874 14.03429       14.75754 
1 1 1 0 20 -16 o 25.165  8.6974 3.6587  2.8402  4.1528  6.4312  3.5390  3.1657  29.634  12.322 25.193  9.1357 4.441078       15.33937 
1 1 1 0 20 -15 o 52.967  6.3160 16.085  3.4989  24.903  7.7127  13.801  3.9261  60.897  12.295 48.081  7.9300 12.81526       14.63015 
1 1 1 0 20 -14 o 19.904  8.1318 1.2483  2.7361  -4.5712 6.2881  2.6075  3.0389  21.788  10.293 23.194  8.8439 -1.405798      13.57085 
1 1 1 0 20 -13 o 27.420  10.033 4.1848  3.8304  0.0000  0.0000  4.1848  3.8304  ?       ?      27.420  10.033 0.000000       10.03305 
1 1 1 0 20 -12 o 52.880  6.4493 15.955  3.5632  0.0000  0.0000  15.955  3.5632  ?       ?      52.880  6.4493 0.000000       6.449279 
1 1 1 0 20 -11 o 25.372  8.5389 3.6536  2.7345  0.0000  0.0000  3.6536  2.7345  ?       ?      25.372  8.5389 0.000000       8.538857 
1 1 1 0 20 -10 o 17.736  7.6496 0.0847  2.6350  0.0000  0.0000  0.0847  2.6350  ?       ?      17.736  7.6496 0.000000       7.649614 
1 1 1 0 20 -9  o 23.816  9.7208 1.9017  3.9053  5.3738  7.8103  0.7442  4.5095  33.530  13.723 23.398  10.049 10.13169       17.00907 
1 1 1 0 20 -8  o 55.684  5.2030 17.186  3.0552  18.073  7.9546  17.032  3.3090  51.639  14.060 55.230  5.6976 -3.590919      15.17040 
1 1 1 0 20 -7  o 25.919  7.9291 3.8806  2.3970  8.4185  6.8103  3.2389  2.5608  37.063  13.406 24.314  8.2628 12.74911       15.74771 
1 1 1 0 20 -6  o 119.824 4.3185 78.113  5.5207  96.400  12.027  73.231  6.2141  128.997 8.7914 115.614 5.0378 13.38346       10.13251 
1 1 1 0 20 -5  o 40.833  9.1877 9.9891  3.9058  7.7452  7.2525  10.906  4.6354  36.546  13.725 42.167  10.375 -5.621380      17.20467 
1 1 1 0 20 -4  o 88.574  5.5206 43.289  5.1911  38.402  9.3948  45.437  6.2282  79.282  11.438 90.172  6.5177 -10.89056      13.16434 
1 1 1 0 20 -3  o 20.234  8.0754 1.3796  2.6281  0.5637  3.8549  2.0881  3.5924  21.928  9.3507 23.731  9.4506 -1.802197      13.29469 
1 1 1 0 20 -2  o 74.611  3.8952 30.214  3.0899  26.761  4.9748  32.382  3.9426  68.975  6.8508 76.902  4.8299 -7.926208      8.382151 
1 1 1 0 20 -1  o 72.153  4.2047 28.337  3.2228  25.868  4.8395  30.304  4.3200  67.856  6.7754 74.108  5.5030 -6.252258      8.728649 
1 1 1 0 20 0   o 45.424  5.6236 11.497  2.6671  12.175  3.7120  10.773  3.8346  45.891  7.8646 42.756  8.7021 3.134148       11.72942 
1 1 1 0 20 1   o 29.586  8.5751 5.1313  2.8638  2.4279  3.4054  11.661  5.2925  24.005  9.3076 43.348  11.321 -19.34302      14.65574 
1 1 1 0 20 2   o 79.359  3.8835 34.090  3.2881  35.210  4.8561  33.142  4.4683  79.784  5.7433 77.538  5.4357 2.245934       7.907761 
1 1 1 0 20 3   f 47.910  5.3464 12.731  2.6862  15.116  3.7286  10.158  3.8732  51.621  6.9465 41.316  9.0381 10.30503       11.39920 
1 1 1 0 20 4   o 73.515  4.1082 29.408  3.2093  30.460  4.6517  28.452  4.4334  74.046  5.9383 71.588  5.8558 2.457642       8.339882 
1 1 1 0 20 5   o 65.511  3.9694 23.348  2.7612  21.857  3.8712  24.892  3.9397  62.663  5.8584 67.039  5.5584 -4.375820      8.075651 
1 1 1 0 20 6   o 34.369  6.2029 6.7357  2.1908  4.4211  3.0231  9.2959  3.1794  27.724  8.9639 39.914  7.7454 -12.19004      11.84667 
1 1 1 0 20 7   o 156.728 3.8026 133.124 6.3585  119.544 9.0472  146.380 8.9383  147.026 5.7676 163.298 5.1304 -16.27168      7.719177 
1 1 1 0 20 8   o 23.294  8.8005 2.5388  2.9916  0.0000  0.0000  2.5388  2.9916  ?       ?      23.294  8.8005 0.000000       8.800453 
1 1 1 0 20 9   o 24.987  8.9082 3.3309  2.9955  0.0000  0.0000  3.3309  2.9955  ?       ?      24.987  8.9082 0.000000       8.908178 
1 1 1 0 20 10  o 39.620  6.4200 8.9907  2.6209  7.1525  3.3615  11.840  4.1855  34.277  9.0562 44.210  9.1741 -9.932549      12.89104 
1 1 1 0 20 11  o 47.620  4.4712 12.512  2.2450  16.011  3.3619  9.6964  3.0160  53.248  6.0238 40.788  7.1936 12.45958       9.382639 
1 1 1 0 20 12  o 25.650  6.8757 3.8668  1.9200  5.8919  2.6263  1.5420  2.8139  31.349  7.8653 20.741  8.3284 10.60758       11.45538 
1 1 1 0 20 13  o 41.233  5.9223 9.6882  2.5306  11.477  3.8345  8.3080  3.3682  43.578  8.5528 36.863  8.7035 6.715225       12.20252 
1 1 1 0 20 14  o 39.533  5.3430 8.8306  2.1958  6.9225  2.9958  11.046  3.2279  33.671  8.3744 43.377  7.2293 -9.706776      11.06316 
1 1 1 0 20 15  o 60.968  4.5361 20.574  2.9295  22.429  3.5468  16.591  5.1965  63.260  5.3041 51.443  9.8264 11.81672       11.16651 
1 1 1 0 20 16  o 27.529  6.5160 4.4809  1.8841  3.4124  2.7000  5.4950  2.6303  24.447  8.4781 29.987  8.0519 -5.539810      11.69236 
1 1 1 0 20 17  o 127.390 3.4643 88.353  4.7084  82.916  6.2871  95.296  7.1051  122.260 4.8199 130.778 5.0923 -8.518356      7.011629 
1 1 1 0 20 18  o 16.819  6.8279 0.8837  1.9138  4.0531  2.5469  -3.2267 2.9005  25.916  8.2119 14.298  6.8224 11.61740       10.67616 
1 1 1 0 20 19  o 22.500  8.3174 2.6865  2.6430  0.5084  2.8599  15.432  6.9182  18.721  8.0202 45.671  13.354 -26.95057      15.57738 
1 1 1 0 20 20  f 41.887  7.7482 10.659  3.3351  10.124  3.7820  12.528  7.0721  39.912  9.0855 40.445  13.731 -0.5330467     16.46508 
1 1 1 0 20 21  o 64.979  5.7734 24.184  3.9608  24.184  3.9608  0.0000  0.0000  64.979  5.7734 ?       ?      0.000000       5.773421 
1 1 1 0 20 22  o 39.602  6.2188 9.2198  2.5410  7.9615  3.8550  10.186  3.3789  34.458  9.9379 40.438  8.1139 -5.980141      12.82960 
1 1 1 0 20 23  o 54.937  4.9919 17.142  2.8939  14.870  4.2192  19.160  3.9767  48.545  8.4536 56.790  6.6918 -8.244610      10.78163 
1 1 1 0 21 -20 o 30.307  11.376 6.5104  4.9813  0.0000  0.0000  6.5104  4.9813  ?       ?      30.307  11.376 0.000000       11.37584 
1 1 1 0 21 -19 o 23.901  10.319 1.9176  4.8051  0.0000  0.0000  1.9176  4.8051  ?       ?      23.901  10.319 0.000000       10.31937 
1 1 1 0 21 -18 o 76.323  6.3601 34.025  5.1319  39.277  8.9853  31.483  6.2519  75.228  11.565 71.208  8.3903 4.019928       14.28835 
1 1 1 0 21 -17 o 25.825  10.005 3.7383  3.9321  9.5259  6.4050  0.2375  4.9814  35.671  12.986 22.610  10.103 13.06189       16.45269 
1 1 1 0 21 -16 o 19.117  8.6635 -0.8917 3.8115  6.2685  6.0203  -5.6818 4.9241  31.190  12.293 17.760  8.5794 13.42982       14.99079 
1 1 1 0 21 -15 o 52.884  6.3750 16.268  3.5244  15.480  7.3817  16.501  4.0111  44.638  13.958 52.577  7.3516 -7.939186      15.77554 
1 1 1 0 21 -14 o 17.288  7.5465 0.0256  2.6284  -4.8965 6.3303  1.0509  2.8892  21.199  10.105 19.659  8.2236 1.540319       13.02839 
1 1 1 0 21 -13 o 30.008  8.2175 5.5875  2.7081  1.7953  6.7732  6.3091  2.9546  27.124  11.968 31.739  8.5385 -4.614504      14.70193 
1 1 1 0 21 -12 o 16.832  7.2665 0.1707  2.3820  11.833  6.6663  -1.5364 2.5504  40.081  13.331 14.903  6.8775 25.17818       15.00023 
1 1 1 0 21 -11 o 40.467  6.7546 9.6239  2.8134  7.0225  6.8619  10.150  3.0846  33.179  13.109 41.294  7.2669 -8.115295      14.98856 
1 1 1 0 21 -10 o 65.496  4.6072 23.818  3.1989  21.426  7.5844  24.336  3.5281  55.028  13.106 65.947  5.0528 -10.91927      14.04634 
1 1 1 0 21 -9  f 72.434  6.1905 29.949  4.7381  29.239  8.1094  30.317  5.8382  66.197  11.921 71.575  7.7701 -5.377899      14.22936 
1 1 1 0 21 -8  o 75.636  4.7119 31.727  3.7834  42.591  9.5893  29.724  4.1174  80.872  11.432 72.810  5.3376 8.062599       12.61709 
1 1 1 0 21 -7  o 59.389  7.4658 20.706  4.6259  0.0000  0.0000  20.706  4.6259  ?       ?      59.389  7.4658 0.000000       7.465823 
1 1 1 0 21 -6  o 23.849  9.3791 2.5850  3.4973  0.0000  0.0000  2.5850  3.4973  ?       ?      23.849  9.3791 0.000000       9.379073 
1 1 1 0 21 -5  o 76.472  7.4206 34.045  5.9781  0.0000  0.0000  34.045  5.9781  ?       ?      76.472  7.4206 0.000000       7.420641 
1 1 1 0 21 -4  o 22.032  10.516 -6.0449 6.9059  -6.0449 6.9059  0.0000  0.0000  22.032  10.516 ?       ?      0.000000       10.51643 
1 1 1 0 21 -3  f 22.659  9.9889 0.0750  4.7071  2.1836  6.8626  -1.7984 6.4686  28.373  12.291 24.197  11.088 4.176628       16.55326 
1 1 1 0 21 -2  o 101.453 4.7795 56.746  5.1734  55.014  6.2269  60.607  9.2953  98.883  5.9298 100.853 8.7246 -1.970329      10.54900 
1 1 1 0 21 -1  o 90.878  4.7566 45.621  4.5958  43.135  5.4238  51.951  8.6543  87.606  5.8363 93.281  8.7999 -5.674980      10.55937 
1 1 1 0 21 0   o 24.324  8.7384 3.2054  2.8876  3.5249  3.4463  2.4527  5.2904  25.683  9.4970 26.566  11.122 -0.8832092     14.62506 
1 1 1 0 21 1   o 36.403  7.7464 7.9216  2.9162  4.5477  3.6477  13.897  4.8544  27.972  9.8453 47.101  9.9709 -19.12899      14.01243 
1 1 1 0 21 2   o 23.442  9.0643 2.5612  3.2228  2.5612  3.2228  0.0000  0.0000  23.442  9.0643 ?       ?      0.000000       9.064319 
1 1 1 0 21 3   o 22.247  9.1589 1.6038  3.5044  1.6038  3.5044  0.0000  0.0000  22.247  9.1589 ?       ?      0.000000       9.158878 
1 1 1 0 21 4   o 54.258  6.8836 17.024  3.8951  17.024  3.8951  0.0000  0.0000  54.258  6.8836 ?       ?      0.000000       6.883583 
1 1 1 0 21 5   o 58.223  5.5947 19.093  3.4325  18.348  4.2216  20.546  5.8962  56.111  7.2194 57.355  9.9991 -1.244171      12.33293 
1 1 1 0 21 6   o 46.576  5.8710 12.349  2.8526  12.771  3.8561  11.838  4.2394  46.127  8.1328 43.591  9.3927 2.536079       12.42436 
1 1 1 0 21 7   o 41.465  5.9615 9.8490  2.5614  9.8906  3.4085  9.7951  3.8824  40.403  8.1876 39.528  9.3520 0.8750496      12.42971 
1 1 1 0 21 8   o 24.107  8.5613 3.2366  2.7642  5.2955  5.6732  2.5956  3.1654  30.508  11.962 23.267  8.9869 7.240850       14.96184 
1 1 1 0 21 9   o 31.077  6.5895 5.6995  2.1171  3.4618  2.9570  8.0529  3.0324  24.793  8.8494 36.367  8.0301 -11.57394      11.94968 
1 1 1 0 21 10  o 78.584  4.2517 34.052  3.5514  34.768  4.4570  32.808  5.8774  78.676  5.3415 74.660  7.4792 4.015480       9.190741 
1 1 1 0 21 11  o 18.065  6.7489 1.5468  1.7492  2.3557  2.4586  0.7176  2.4892  21.507  8.0078 18.135  7.6127 3.371830       11.04893 
1 1 1 0 21 12  o 25.262  7.3107 3.8381  2.0829  3.6252  3.2033  3.9941  2.7417  25.261  9.1853 25.797  8.5477 -0.5360603     12.54720 
1 1 1 0 21 13  o 46.084  6.0973 12.266  2.9242  14.469  4.1443  10.081  4.1268  48.662  8.2790 39.406  9.8443 9.255932       12.86284 
1 1 1 0 21 14  o 15.095  6.8836 -1.1048 2.4538  -1.8185 2.7553  1.6318  5.3953  15.214  7.0655 25.053  10.876 -9.838825      12.96920 
1 1 1 0 21 15  o 160.136 4.2238 141.546 7.2164  129.506 10.319  153.068 10.095  149.854 6.4545 164.169 5.7637 -14.31430      8.653394 
1 1 1 0 21 16  o 32.980  8.3782 6.8516  2.9538  8.0263  4.2072  5.7097  4.1480  34.474  10.496 29.724  10.495 4.749920       14.84313 
1 1 1 0 21 17  o 19.768  7.9385 1.5814  2.5568  -2.2049 3.9890  4.2218  3.3311  18.152  8.4536 26.312  9.3925 -8.160131      12.63651 
1 1 1 0 21 18  o 48.723  5.7762 13.742  2.9441  9.2325  3.6137  22.643  5.0773  37.674  9.0942 60.648  8.0453 -22.97499      12.14209 
1 1 1 0 21 19  o 26.320  7.7570 4.3451  2.3261  7.4959  3.6351  2.1604  3.0270  33.327  9.6615 21.585  8.6483 11.74203       12.96677 
1 1 1 0 21 20  o 30.010  9.4860 6.0853  3.4001  5.0556  3.9253  9.1797  6.8046  27.685  10.152 33.812  13.144 -6.127279      16.60832 
1 1 1 0 22 -15 o 27.393  11.242 4.5535  5.2589  0.0000  0.0000  4.5535  5.2589  ?       ?      27.393  11.242 0.000000       11.24197 
1 1 1 0 22 -14 o 24.339  10.318 2.5222  4.6453  0.0000  0.0000  2.5222  4.6453  ?       ?      24.339  10.318 0.000000       10.31771 
1 1 1 0 22 -13 o 44.560  8.6791 12.688  3.9778  11.533  7.5956  13.125  4.6693  37.118  14.023 43.996  10.154 -6.878529      17.31285 
1 1 1 0 22 -12 o 68.437  5.9579 27.125  4.3067  47.084  8.7445  20.734  4.9485  84.981  9.8258 57.756  8.2665 27.22518       12.84061 
1 1 1 0 22 -11 o 25.568  9.6795 3.7956  3.6238  4.9737  6.6426  3.2964  4.3240  29.540  12.420 25.407  10.281 4.132853       16.12309 
1 1 1 0 22 -10 o 24.694  9.0945 3.5296  3.1547  0.0000  6.5822  4.5821  3.5944  24.803  11.296 27.176  9.7507 -2.373667      14.92248 
1 1 1 0 22 -9  o 45.676  8.0306 12.838  3.7707  9.7688  7.0316  14.076  4.4673  35.899  13.508 46.889  9.2584 -10.99071      16.37611 
1 1 1 0 22 -8  o 25.581  7.9320 4.0105  2.3895  6.0548  6.1357  3.6450  2.5943  30.915  12.338 24.644  8.3170 6.271032       14.87989 
1 1 1 0 22 -7  o 39.361  8.0768 9.5767  3.2781  0.0000  0.0000  9.5767  3.2781  ?       ?      39.361  8.0768 0.000000       8.076818 
1 1 1 0 22 -6  o 42.477  7.2542 10.825  3.1695  7.1573  6.8148  11.838  3.5803  32.731  13.022 44.016  7.9150 -11.28511      15.23890 
1 1 1 0 22 -5  o 44.157  8.2040 12.005  3.7227  11.257  7.0608  12.294  4.3811  38.404  13.678 43.590  9.6732 -5.186119      16.75301 
1 1 1 0 22 -4  o 21.854  8.3991 2.3540  2.7546  10.598  5.9277  0.0836  3.1109  38.184  12.564 18.664  8.1769 19.52017       14.99082 
1 1 1 0 22 -3  o 18.161  7.8544 0.2993  2.7933  -1.1709 6.3678  0.6496  3.1083  23.849  10.955 19.502  8.3583 4.346592       13.77955 
1 1 1 0 22 -2  o 22.499  8.3325 2.7052  2.6550  5.2429  4.8947  1.6473  3.1603  29.345  11.216 21.253  8.7176 8.092426       14.20526 
1 1 1 0 22 -1  o 30.580  8.4321 5.8626  2.8400  4.6863  5.0405  6.4097  3.4375  28.581  11.254 31.542  9.4621 -2.960670      14.70289 
1 1 1 0 22 0   o 28.962  8.3681 5.2333  2.7310  1.0923  4.8741  7.1283  3.2973  23.600  10.290 33.416  9.0328 -9.816547      13.69217 
1 1 1 0 22 1   o 44.421  6.5753 11.574  3.0221  11.911  5.0660  11.388  3.7654  41.732  11.161 42.790  8.5472 -1.057827      14.05798 
1 1 1 0 22 2   o 21.951  7.9461 2.6223  2.3934  4.0426  3.6583  1.5594  3.1647  26.382  9.7789 21.109  8.6986 5.273155       13.08791 
1 1 1 0 22 3   o 28.478  7.6657 4.9832  2.3806  7.0470  3.5218  3.2466  3.2305  32.988  9.4943 24.373  9.1586 8.614897       13.19175 
1 1 1 0 22 4   o 61.046  4.5360 20.770  2.9332  20.018  4.2307  21.466  4.0702  58.308  6.9369 60.841  6.3646 -2.532345      9.414351 
1 1 1 0 22 5   o 42.943  5.7967 10.629  2.5879  12.619  3.8219  8.9435  3.5168  45.290  8.2118 37.516  8.9174 7.773983       12.12246 
1 1 1 0 22 6   o 21.845  7.7300 2.6643  2.2516  -0.5609 3.3117  5.4366  3.0704  18.299  8.2026 29.271  8.9773 -10.97222      12.16037 
1 1 1 0 22 7   o 43.886  5.1248 10.934  2.3543  8.6955  3.5777  12.643  3.1267  36.767  9.1555 46.437  6.4883 -9.670174      11.22150 
1 1 1 0 22 8   o 46.978  4.9647 12.476  2.4506  13.036  3.8305  12.088  3.1886  46.035  8.0945 45.149  6.8331 0.8857689      10.59302 
1 1 1 0 22 9   o 31.283  8.1599 6.1472  2.7519  8.9659  3.3234  0.0001  4.9079  37.726  8.4652 22.276  9.9854 15.44957       13.09070 
1 1 1 0 22 10  o 19.158  8.2969 0.4811  3.1255  -3.1162 3.8583  7.3482  5.3308  17.006  8.0428 32.486  11.844 -15.47980      14.31637 
1 1 1 0 22 11  o 38.037  7.4303 8.8477  2.9072  12.216  3.6779  3.2379  4.7463  44.385  8.0637 25.783  10.642 18.60146       13.35197 
1 1 1 0 22 12  o 12.871  5.9658 -1.3129 1.9507  -0.0731 2.5212  -3.1621 3.0790  16.648  7.3258 14.739  7.0316 1.909227       10.15429 
1 1 1 0 22 13  o 16.742  7.4838 -0.4062 2.7366  -0.6705 3.1842  0.3405  5.3523  17.613  7.9560 23.025  10.366 -5.412027      13.06698 
1 1 1 0 22 14  o 39.650  6.1171 9.3000  2.5045  10.743  3.4625  7.7171  3.6270  41.196  8.1664 33.734  9.6118 7.461918       12.61255 
1 1 1 0 22 15  o 22.982  8.0878 3.1846  2.4615  1.9898  3.0829  5.2859  4.0885  21.196  8.6424 28.080  10.352 -6.884167      13.48515 
1 1 1 0 23 -9  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?        
1 1 1 0 23 -8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?        
1 1 1 0 23 -7  o 89.245  11.347 56.983  10.559  56.983  10.559  0.0000  0.0000  89.245  11.347 ?       ?      0.000000       11.34657 
1 1 1 0 23 -6  f 91.240  12.310 61.726  11.677  61.726  11.677  0.0000  0.0000  91.240  12.310 ?       ?      0.000000       12.30991 
1 1 1 0 23 -5  o 14.677  7.0273 -3.2885 3.1342  1.8984  5.7719  -5.4573 3.7323  24.825  10.996 14.733  7.1975 10.09253       13.14246 
1 1 1 0 23 -4  o 40.624  9.7589 11.202  4.1768  16.999  7.0840  8.1126  5.1713  45.442  13.572 33.000  11.711 12.44198       17.92626 
1 1 1 0 23 -3  o 26.805  9.0572 4.6455  3.0767  0.0000  5.4617  6.8049  3.7237  22.694  10.318 31.473  9.9249 -8.778379      14.31672 
1 1 1 0 23 -2  o 16.687  7.4781 -0.4330 2.7509  -0.0000 4.7214  -0.6556 3.3848  21.525  9.7088 18.063  8.1769 3.462673       12.69337 
1 1 1 0 23 -1  o 47.407  6.1635 13.250  3.0436  17.422  6.1618  11.904  3.5005  48.562  11.969 43.716  7.7909 4.846043       14.28167 
1 1 1 0 23 0   o 24.646  9.5387 3.4858  3.5715  -1.2409 5.1660  7.8133  4.9431  21.158  9.7724 32.732  11.465 -11.57447      15.06454 
1 1 1 0 23 1   o 20.809  8.2976 2.0095  2.7727  1.8574  6.0757  2.0495  3.1160  25.282  11.236 21.454  8.7114 3.827295       14.21756 
1 1 1 0 23 2   o 32.974  8.1014 6.9516  2.8296  5.5629  5.4396  7.4668  3.3131  29.070  11.612 33.552  9.0482 -4.482378      14.72136 
1 1 1 0 23 3   o 18.150  7.6722 0.8411  2.5569  1.8523  4.5360  0.3702  3.0955  23.298  10.043 18.691  8.1737 4.606756       12.94860 
1 1 1 0 23 4   o 18.389  7.7085 0.9975  2.5464  4.3208  4.7374  -0.3527 3.0197  26.845  10.797 17.495  7.8380 9.349728       13.34186 
1 1 1 0 23 5   o 47.937  6.3853 13.681  3.1845  20.375  5.9558  11.001  3.7684  54.093  10.699 40.994  8.8736 13.09869       13.89993 
1 1 1 0 23 6   o 23.477  9.1905 3.0583  3.3447  0.0000  0.0000  3.0583  3.3447  ?       ?      23.477  9.1905 0.000000       9.190486 
1 1 1 0 23 7   o 32.895  9.1709 7.3169  3.3394  0.0000  0.0000  7.3169  3.3394  ?       ?      32.895  9.1709 0.000000       9.170858 
1 1 1 0 23 8   o 20.518  8.4513 1.7648  2.9857  0.0000  0.0000  1.7648  2.9857  ?       ?      20.518  8.4513 0.000000       8.451292 
1 1 1 0 23 9   o 32.442  9.0769 7.1692  3.2652  0.6218  5.1341  11.616  4.2311  22.393  10.110 40.860  9.8263 -18.46682      14.09849 
1 1 1 1 1  -45 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?        
1 1 1 1 1  -44 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?        
1 1 1 1 1  -43 o 31.157  5.6510 5.5307  1.8093  0.0000  0.0000  5.5307  1.8093  ?       ?      31.157  5.6510 0.000000       5.651018 
1 1 1 1 1  -42 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?        
1 1 1 1 1  -41 o 36.127  5.8876 7.3729  2.1911  0.0000  0.0000  7.3729  2.1911  ?       ?      36.127  5.8876 0.000000       5.887589 
1 1 1 1 1  -40 o 13.769  5.7670 0.2245  1.4233  0.0000  0.0000  0.2245  1.4233  ?       ?      13.769  5.7670 0.000000       5.766970 
1 1 1 1 1  -39 o 73.583  4.1169 29.323  3.2190  0.0000  0.0000  29.323  3.2190  ?       ?      73.583  4.1169 0.000000       4.116867 
1 1 1 1 1  -38 o 103.477 4.7716 57.873  5.2678  0.0000  0.0000  57.873  5.2678  ?       ?      103.477 4.7716 0.000000       4.771582 
1 1 1 1 1  -37 o 61.315  4.9236 20.403  3.1937  0.0000  0.0000  20.403  3.1937  ?       ?      61.315  4.9236 0.000000       4.923556 
1 1 1 1 1  -36 f 156.944 5.4305 132.824 9.0930  0.0000  0.0000  132.824 9.0930  ?       ?      156.944 5.4305 0.000000       5.430493 
1 1 1 1 1  -35 o 175.697 5.7894 166.356 10.852  0.0000  0.0000  166.356 10.852  ?       ?      175.697 5.7894 0.000000       5.789449 
1 1 1 1 1  -34 o 196.360 6.0517 207.632 12.678  0.0000  0.0000  207.632 12.678  ?       ?      196.360 6.0517 0.000000       6.051681 
1 1 1 1 1  -33 o 131.358 5.0976 92.591  7.1440  0.0000  0.0000  92.591  7.1440  ?       ?      131.358 5.0976 0.000000       5.097556 
1 1 1 1 1  -32 o 111.758 4.9496 66.968  5.9016  0.0000  0.0000  66.968  5.9016  ?       ?      111.758 4.9496 0.000000       4.949561 
1 1 1 1 1  -31 o 134.997 4.0383 97.532  5.8164  0.0000  0.0000  97.532  5.8164  ?       ?      134.997 4.0383 0.000000       4.038319 
1 1 1 1 1  -30 o 44.696  5.9394 10.912  2.7621  0.0000  0.0000  10.912  2.7621  ?       ?      44.696  5.9394 0.000000       5.939381 
1 1 1 1 1  -29 f 142.091 4.1338 108.025 6.2667  0.0000  0.0000  108.025 6.2667  ?       ?      142.091 4.1338 0.000000       4.133757 
1 1 1 1 1  -28 o 148.992 4.2527 118.765 6.7601  0.0000  0.0000  118.765 6.7601  ?       ?      148.992 4.2527 0.000000       4.252671 
1 1 1 1 1  -27 o 94.637  4.3838 47.911  4.4263  0.0000  0.0000  47.911  4.4263  ?       ?      94.637  4.3838 0.000000       4.383823 
1 1 1 1 1  -26 o 159.209 4.4121 135.561 7.4945  133.850 14.117  136.233 8.8437  157.451 8.4342 159.524 5.1962 -2.073959      9.906325 
1 1 1 1 1  -25 o 168.456 3.9515 151.654 7.1019  162.633 15.039  148.502 8.0569  173.942 8.1039 166.649 4.5315 7.293854       9.284784 
1 1 1 1 1  -24 o 228.459 6.7179 279.686 16.374  0.0000  0.0000  279.686 16.374  ?       ?      228.459 6.7179 0.000000       6.717919 
1 1 1 1 1  -23 o 229.173 5.3942 280.849 13.189  0.0000  0.0000  280.849 13.189  ?       ?      229.173 5.3942 0.000000       5.394153 
1 1 1 1 1  -22 o 213.884 5.1437 244.471 11.737  0.0000  0.0000  244.471 11.737  ?       ?      213.884 5.1437 0.000000       5.143656 
1 1 1 1 1  -21 o 159.297 3.8396 135.476 6.5255  155.795 13.687  129.499 7.4235  170.630 7.5186 155.721 4.4682 14.90871       8.746150 
1 1 1 1 1  -20 o 156.957 3.8450 131.507 6.4387  155.796 13.552  124.426 7.3174  170.678 7.4421 152.653 4.4929 18.02434       8.693111 
1 1 1 1 1  -19 o 357.573 6.4831 683.199 24.733  688.898 50.107  681.363 28.438  358.140 13.113 356.995 7.4665 1.145386       15.09016 
1 1 1 1 1  -18 o 113.101 3.4378 68.266  4.1483  62.113  8.7785  70.035  4.7070  107.520 7.7036 114.551 3.8515 -7.030403      8.612727 
1 1 1 1 1  -17 o 564.295 9.5887 1703.64 57.729  1835.37 116.038 1660.31 66.549  583.342 18.645 556.776 11.203 26.56580       21.75155 
1 1 1 1 1  -16 o 242.349 5.6169 313.621 14.523  316.193 25.388  312.370 17.707  243.097 9.7887 241.807 6.8635 1.290634       11.95517 
1 1 1 1 1  -15 o 111.152 3.3432 65.932  3.9646  67.618  8.2983  65.433  4.5130  112.280 6.9616 110.725 3.8203 1.555183       7.940928 
1 1 1 1 1  -14 o 661.975 11.210 2348.96 79.171  2386.16 158.691 2336.63 91.351  662.408 22.454 659.695 12.979 2.713135       25.93574 
1 1 1 1 1  -13 o 191.781 7.9854 196.858 16.339  0.0000  0.0000  196.858 16.339  ?       ?      191.781 7.9854 0.000000       7.985367 
1 1 1 1 1  -12 o 143.915 4.9073 110.667 7.5348  119.556 11.131  103.150 10.237  149.457 6.9806 138.829 6.9113 10.62819       9.823166 
1 1 1 1 1  -11 o 178.034 5.3457 169.494 10.154  192.030 14.945  150.174 13.838  189.291 7.4004 167.357 7.7499 21.93335       10.71573 
1 1 1 1 1  -10 f 352.741 9.0531 668.302 34.070  619.031 48.366  716.833 48.002  338.119 13.407 364.258 12.352 -26.13934      18.22962 
1 1 1 1 1  -9  o 67.157  4.1364 24.177  2.9493  28.126  4.3500  20.818  4.0123  72.312  5.6842 62.091  6.1370 10.22071       8.365011 
1 1 1 1 1  -8  o 389.927 9.7622 814.988 40.612  813.457 57.572  816.504 57.298  388.607 13.886 389.359 13.793 -0.7521057     19.57221 
1 1 1 1 1  -7  f 230.604 6.4161 284.138 15.786  280.090 22.428  288.111 22.222  228.763 9.1893 232.032 8.9765 -3.269745      12.84610 
1 1 1 1 1  -6  o 481.758 10.030 1242.15 51.551  1293.66 73.037  1191.01 72.772  490.899 13.945 470.903 14.485 19.99619       20.10666 
1 1 1 1 1  -5  o 141.458 3.9323 106.795 5.9347  113.048 7.3816  95.365  9.9801  145.525 4.7543 133.422 7.0359 12.10329       8.491623 
1 1 1 1 1  -4  o 297.181 6.3492 471.639 20.131  464.546 24.827  485.255 34.396  294.850 7.8923 301.137 10.706 -6.287506      13.30060 
1 1 1 1 1  -3  o 220.118 5.0274 258.638 11.807  257.061 14.647  261.564 19.950  219.407 6.2571 221.228 8.4523 -1.820969      10.51628 
1 1 1 1 1  -2  o 226.098 5.1355 272.880 12.388  267.643 15.388  282.526 20.883  223.875 6.4424 229.926 8.5131 -6.051254      10.67607 
1 1 1 1 1  -1  o 455.737 7.9484 1109.67 38.647  1145.00 54.694  1074.44 54.617  462.599 11.082 448.076 11.425 14.52267       15.91642 
1 1 1 1 1  0   o 317.597 5.7189 538.509 19.378  541.197 27.451  535.839 27.359  318.263 8.0845 316.682 8.0974 1.580139       11.44234 
1 1 1 1 1  1   o 441.222 7.7816 1040.04 36.631  1028.79 51.830  1051.28 51.779  438.496 11.079 443.278 10.949 -4.782745      15.57590 
1 1 1 1 1  2   o 224.827 3.4297 269.723 8.2267  268.987 11.666  270.452 11.603  224.486 4.8707 225.098 4.8315 -0.6117401     6.860562 
1 1 1 1 1  3   o 211.358 3.3079 238.372 7.4593  246.563 10.573  230.257 10.525  214.930 4.6109 207.698 4.7497 7.232315       6.619677 
1 1 1 1 1  4   o 277.479 4.0225 410.909 11.908  406.032 16.842  415.785 16.841  275.766 5.7243 279.061 5.6563 -3.295074      8.047434 
1 1 1 1 1  5   o 136.495 2.4704 99.405  3.5976  100.221 5.0485  98.563  5.1280  137.042 3.4529 135.903 3.5367 1.139771       4.942703 
1 1 1 1 1  6   o 481.519 7.3331 1239.03 37.673  1255.31 48.461  1214.15 59.889  484.404 9.3770 476.002 11.793 8.402161       15.06645 
1 1 1 1 1  7   o 221.053 3.7527 260.811 8.8504  264.875 11.244  254.194 14.348  222.732 4.7318 218.128 6.1653 4.603958       7.771856 
1 1 1 1 1  8   o 379.278 6.4562 769.000 26.125  771.871 36.790  766.080 37.105  379.594 9.0841 378.148 9.1970 1.446472       12.92695 
1 1 1 1 1  9   f 66.164  4.1164 23.469  2.8914  0.0000  0.0000  23.469  2.8914  ?       ?      66.164  4.1164 0.000000       4.116424 
1 1 1 1 1  10  o 342.035 8.7763 628.094 32.026  641.467 44.088  613.154 46.600  344.703 11.988 336.668 12.974 8.035126       17.66439 
1 1 1 1 1  11  o 189.094 4.5702 191.081 9.2201  187.413 15.000  193.309 11.689  186.987 7.5190 190.093 5.7634 -3.106079      9.473811 
1 1 1 1 1  12  o 153.774 3.5438 126.251 5.8140  117.500 8.0041  136.025 8.4592  148.283 5.0594 159.549 4.9695 -11.26607      7.091749 
1 1 1 1 1  13  o 211.476 4.3548 238.808 9.8255  241.854 13.649  235.533 14.156  212.725 6.0140 209.906 6.3209 2.819031       8.724768 
1 1 1 1 1  14  o 668.179 11.424 2393.64 81.439  2356.24 114.875 2431.42 115.472 661.235 16.283 671.773 16.111 -10.53821      22.90675 
1 1 1 1 1  15  o 112.974 3.3269 68.111  4.0100  69.985  5.4426  65.885  5.9308  114.502 4.4552 111.087 5.0041 3.414246       6.699997 
1 1 1 1 1  16  o 241.687 5.6170 311.909 14.484  345.009 23.980  292.899 18.173  254.003 8.8488 234.128 7.2753 19.87451       11.45560 
1 1 1 1 1  17  o 572.473 11.333 1755.41 69.219  1755.41 69.219  0.0000  0.0000  572.473 11.333 ?       ?      0.000000       11.33304 
1 1 1 1 1  18  o 115.340 3.4087 70.996  4.1946  72.251  4.7855  66.835  8.7140  116.349 3.8552 111.585 7.3610 4.763947       8.309442 
1 1 1 1 1  19  o 366.217 6.6084 716.677 25.820  713.669 29.712  725.958 52.184  365.343 7.6227 367.611 13.305 -2.267487      15.33418 
1 1 1 1 1  20  o 158.546 5.5734 134.285 9.4276  128.001 13.252  140.724 13.414  154.462 8.0696 162.195 7.7520 -7.732346      11.18981 
1 1 1 1 1  21  o 158.976 5.6152 135.055 9.5240  141.115 13.380  128.832 13.560  162.378 7.7234 154.899 8.2344 7.478882       11.28969 
1 1 1 1 1  22  o 228.669 6.7300 279.792 16.419  279.304 23.055  280.294 23.388  228.128 9.4725 228.514 9.5932 -0.3863373     13.48172 
1 1 1 1 1  23  o 233.075 6.8352 290.919 16.997  298.989 23.817  282.544 24.264  235.866 9.4646 229.204 9.9223 6.662064       13.71241 
1 1 1 1 1  24  o 223.605 5.3141 267.478 12.678  267.478 12.678  0.0000  0.0000  223.605 5.3141 ?       ?      0.000000       5.314144 
1 1 1 1 1  25  o 174.027 3.9882 161.857 7.4049  155.789 8.4173  182.631 15.574  170.680 4.6224 184.358 7.9177 -13.67862      9.168271 
1 1 1 1 1  26  o 154.807 4.3211 128.155 7.1368  128.155 7.1368  0.0000  0.0000  154.807 4.3211 ?       ?      0.000000       4.321055 
1 1 1 1 1  27  o 96.075  4.9145 49.541  5.0206  49.541  5.0206  0.0000  0.0000  96.075  4.9145 ?       ?      0.000000       4.914467 
1 1 1 1 1  28  f 152.977 4.2934 125.209 7.0073  125.209 7.0073  0.0000  0.0000  152.977 4.2934 ?       ?      0.000000       4.293367 
1 1 1 1 1  29  o 145.510 7.7324 114.442 11.961  114.442 11.961  0.0000  0.0000  145.510 7.7324 ?       ?      0.000000       7.732393 
1 1 1 1 1  30  o 44.319  4.1565 10.604  1.9424  10.604  1.9424  0.0000  0.0000  44.319  4.1565 ?       ?      0.000000       4.156509 
1 1 1 1 1  31  o 136.861 4.9082 100.398 7.1669  100.398 7.1669  0.0000  0.0000  136.861 4.9082 ?       ?      0.000000       4.908243 
1 1 1 1 1  32  o 108.201 3.8326 62.646  4.4244  62.646  4.4244  0.0000  0.0000  108.201 3.8326 ?       ?      0.000000       3.832601 
1 1 1 1 1  33  o 127.571 4.8159 87.274  6.5546  87.274  6.5546  0.0000  0.0000  127.571 4.8159 ?       ?      0.000000       4.815857 
1 1 1 1 1  34  o 191.587 5.8450 197.535 11.947  197.535 11.947  0.0000  0.0000  191.587 5.8450 ?       ?      0.000000       5.844995 
1 1 1 1 1  35  o 171.744 5.5238 158.810 10.121  158.810 10.121  0.0000  0.0000  171.744 5.5238 ?       ?      0.000000       5.523778 
1 1 1 1 1  36  o 150.110 4.2735 121.012 6.8441  121.012 6.8441  0.0000  0.0000  150.110 4.2735 ?       ?      0.000000       4.273457 
1 1 1 1 1  37  o 61.912  4.0414 20.686  2.6549  20.686  2.6549  0.0000  0.0000  61.912  4.0414 ?       ?      0.000000       4.041425 
1 1 1 1 1  38  o 105.884 3.8328 60.317  4.3299  60.317  4.3299  0.0000  0.0000  105.884 3.8328 ?       ?      0.000000       3.832831 
1 1 1 1 1  39  o 77.209  4.5049 32.370  3.6948  32.370  3.6948  0.0000  0.0000  77.209  4.5049 ?       ?      0.000000       4.504878 
1 1 1 1 1  40  o 25.826  6.7817 3.8338  1.8926  3.8338  1.8926  0.0000  0.0000  25.826  6.7817 ?       ?      0.000000       6.781662 
1 1 1 1 1  41  o 40.965  4.1529 9.1973  1.7900  9.1973  1.7900  0.0000  0.0000  40.965  4.1529 ?       ?      0.000000       4.152888 
1 1 1 1 1  42  o 62.540  3.6216 21.245  2.4061  21.245  2.4061  0.0000  0.0000  62.540  3.6216 ?       ?      0.000000       3.621566 
1 1 1 1 1  43  o 46.101  3.8776 11.626  1.8895  11.626  1.8895  0.0000  0.0000  46.101  3.8776 ?       ?      0.000000       3.877567 
1 1 1 1 1  44  o 37.180  8.5146 8.3777  3.3049  8.3777  3.3049  0.0000  0.0000  37.180  8.5146 ?       ?      0.000000       8.514602 
1 1 1 1 1  45  o 32.536  8.5424 6.5266  3.0031  6.5266  3.0031  0.0000  0.0000  32.536  8.5424 ?       ?      0.000000       8.542360 
1 1 1 1 2  -45 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?        
1 1 1 1 2  -44 o 14.303  6.1717 -0.0197 1.7167  0.0000  0.0000  -0.0197 1.7167  ?       ?      14.303  6.1717 0.000000       6.171723 
1 1 1 1 2  -43 o 26.197  9.3484 3.7498  3.2996  0.0000  0.0000  3.7498  3.2996  ?       ?      26.197  9.3484 0.000000       9.348351 
1 1 1 1 2  -42 o 23.338  7.2568 3.1003  1.9985  0.0000  0.0000  3.1003  1.9985  ?       ?      23.338  7.2568 0.000000       7.256826 
1 1 1 1 2  -41 o 68.239  5.0804 25.641  3.6722  0.0000  0.0000  25.641  3.6722  ?       ?      68.239  5.0804 0.000000       5.080368 
1 1 1 1 2  -40 o 57.870  6.9371 18.868  4.1977  0.0000  0.0000  18.868  4.1977  ?       ?      57.870  6.9371 0.000000       6.937115 
1 1 1 1 2  -39 o 21.914  8.2138 2.1194  2.5951  0.0000  0.0000  2.1194  2.5951  ?       ?      21.914  8.2138 0.000000       8.213774 
1 1 1 1 2  -38 o 74.523  6.7309 30.664  5.2939  0.0000  0.0000  30.664  5.2939  ?       ?      74.523  6.7309 0.000000       6.730867 
1 1 1 1 2  -37 o 84.954  6.5707 39.518  5.9092  0.0000  0.0000  39.518  5.9092  ?       ?      84.954  6.5707 0.000000       6.570691 
1 1 1 1 2  -36 o 130.271 7.0422 92.517  9.7514  0.0000  0.0000  92.517  9.7514  ?       ?      130.271 7.0422 0.000000       7.042232 
1 1 1 1 2  -35 o 173.706 5.7849 162.675 10.721  0.0000  0.0000  162.675 10.721  ?       ?      173.706 5.7849 0.000000       5.784922 
1 1 1 1 2  -34 o 135.146 7.9363 99.402  11.393  0.0000  0.0000  99.402  11.393  ?       ?      135.146 7.9363 0.000000       7.936273 
1 1 1 1 2  -33 o 93.153  7.5116 47.194  7.4020  0.0000  0.0000  47.194  7.4020  ?       ?      93.153  7.5116 0.000000       7.511633 
1 1 1 1 2  -32 o 157.199 4.9310 132.507 8.2700  0.0000  0.0000  132.507 8.2700  ?       ?      157.199 4.9310 0.000000       4.930951 
1 1 1 1 2  -31 o 71.185  8.0388 27.717  5.9983  0.0000  0.0000  27.717  5.9983  ?       ?      71.185  8.0388 0.000000       8.038843 
1 1 1 1 2  -30 o 56.189  3.4986 16.947  2.0870  18.025  5.6390  16.775  2.2465  56.882  9.6358 55.873  3.7910 1.009148       10.35471 
1 1 1 1 2  -29 o 14.133  4.8819 0.9647  0.8948  0.0000  0.0000  0.9647  0.8948  ?       ?      14.133  4.8819 0.000000       4.881910 
1 1 1 1 2  -28 o 54.095  4.7517 15.788  2.7146  17.746  5.4472  15.141  3.1312  56.553  9.3551 52.841  5.6412 3.711353       10.92437 
1 1 1 1 2  -27 o 126.681 3.3356 85.753  4.5083  115.282 10.309  78.770  5.0130  146.525 6.5946 121.379 3.8711 25.14651       7.646838 
1 1 1 1 2  -26 o 149.077 3.5691 118.760 5.6767  137.255 12.585  114.036 6.3605  159.814 7.3813 146.043 4.0821 13.77034       8.434845 
1 1 1 1 2  -25 o 112.725 3.2445 67.872  3.9021  67.274  8.9311  68.013  4.3380  111.666 7.5407 112.825 3.6038 -1.159348      8.357648 
1 1 1 1 2  -24 o 242.126 4.6814 313.463 12.093  354.666 25.434  301.427 13.747  256.676 9.2877 237.338 5.4288 19.33867       10.75790 
1 1 1 1 2  -23 o 176.624 4.3604 166.696 8.2168  191.180 15.535  157.186 9.6818  188.812 7.7120 171.443 5.2931 17.36850       9.353742 
1 1 1 1 2  -22 o 392.489 6.5015 824.322 27.225  930.321 55.735  791.104 31.200  415.200 12.582 384.279 7.6100 30.92020       14.70424 
1 1 1 1 2  -21 o 287.157 6.4248 440.952 19.683  465.677 34.506  429.026 23.965  294.409 10.985 283.066 7.9354 11.34329       13.55167 
1 1 1 1 2  -20 o 491.904 9.9497 1297.08 52.217  1301.37 90.796  1294.96 63.829  490.290 17.358 490.906 12.187 -0.6156616     21.20869 
1 1 1 1 2  -19 o 151.950 7.4555 123.455 12.087  0.0000  0.0000  123.455 12.087  ?       ?      151.950 7.4555 0.000000       7.455515 
1 1 1 1 2  -18 o 539.008 18.655 1569.72 107.281 0.0000  0.0000  1569.72 107.281 ?       ?      539.008 18.655 0.000000       18.65534 
1 1 1 1 2  -17 f 162.490 7.5485 141.112 13.086  0.0000  0.0000  141.112 13.086  ?       ?      162.490 7.5485 0.000000       7.548544 
1 1 1 1 2  -16 o 254.112 7.0274 344.999 19.052  364.545 27.350  326.571 26.556  261.019 9.8210 247.031 10.076 13.98824       14.07029 
1 1 1 1 2  -15 o 159.535 5.3549 135.894 9.1145  136.497 13.195  135.344 12.605  159.809 7.7388 159.145 7.4239 0.6643982      10.72400 
1 1 1 1 2  -14 o 416.245 10.418 927.783 46.266  906.994 65.701  948.231 65.161  410.720 14.993 420.051 14.540 -9.331085      20.88575 
1 1 1 1 2  -13 o 155.180 5.2637 128.613 8.7147  122.587 12.537  134.248 12.122  151.192 7.7989 158.461 7.1702 -7.269196      10.59410 
1 1 1 1 2  -12 o 502.194 12.337 1357.38 66.103  1326.90 93.668  1387.62 93.300  494.181 17.766 505.600 17.296 -11.41989      24.79465 
1 1 1 1 2  -11 o 290.386 11.015 453.968 34.126  453.968 34.126  0.0000  0.0000  290.386 11.015 ?       ?      0.000000       11.01507 
1 1 1 1 2  -10 o 163.838 5.3309 143.547 9.3183  142.947 13.352  144.118 13.010  163.281 7.6648 163.973 7.4369 -0.6920319     10.67975 
1 1 1 1 2  -9  o 40.855  3.6544 8.9848  1.5761  8.9009  1.9472  9.1441  2.6838  40.556  4.5803 40.855  6.3645 -0.2984505     7.841290 
1 1 1 1 2  -8  o 168.039 7.6013 151.203 13.628  151.203 13.628  0.0000  0.0000  168.039 7.6013 ?       ?      0.000000       7.601256 
1 1 1 1 2  -7  o 263.397 10.071 372.001 28.301  372.001 28.301  0.0000  0.0000  263.397 10.071 ?       ?      0.000000       10.07094 
1 1 1 1 2  -6  o 103.618 6.2250 57.571  6.8498  57.571  6.8498  0.0000  0.0000  103.618 6.2250 ?       ?      0.000000       6.224978 
1 1 1 1 2  -5  o 784.046 18.757 3319.45 156.899 3194.17 222.005 3444.48 221.774 764.000 27.236 794.134 26.175 -30.13428      37.77499 
1 1 1 1 2  -4  o 649.943 15.552 2270.58 107.843 2298.39 152.656 2242.88 152.371 651.469 21.963 643.451 22.195 8.017334       31.22529 
1 1 1 1 2  -3  f 252.982 6.7827 341.866 18.307  331.286 25.986  352.292 25.795  248.855 9.7874 256.650 9.4205 -7.794693      13.58451 
1 1 1 1 2  -2  o 281.132 6.0358 422.048 18.104  410.380 22.385  444.110 30.780  277.137 7.5708 288.127 10.013 -10.99017      12.55289 
1 1 1 1 2  -1  o 237.571 5.2781 301.307 13.378  317.715 16.606  270.964 22.581  243.911 6.3813 225.106 9.4024 18.80484       11.36337 
1 1 1 1 2  0   o 527.099 9.1651 1485.45 51.541  1399.90 73.480  1568.30 72.314  511.028 13.477 541.071 12.527 -30.04288      18.39998 
1 1 1 1 2  1   o 613.058 9.2463 2009.59 60.478  1991.46 78.317  2036.36 95.187  609.796 12.038 616.092 14.481 -6.295715      18.83124 
1 1 1 1 2  2   o 445.597 6.7827 1060.58 32.245  1031.17 41.880  1103.40 50.533  439.166 8.9383 454.100 10.430 -14.93481      13.73622 
1 1 1 1 2  3   o 350.442 5.3497 655.677 20.002  697.740 26.090  595.708 31.152  361.417 6.7661 333.798 8.7475 27.61908       11.05889 
1 1 1 1 2  4   o 747.216 9.9792 2987.76 79.555  3016.04 112.545 2959.52 112.469 749.588 14.073 742.490 14.198 7.097290       19.99050 
1 1 1 1 2  5   o 543.136 8.0289 1577.20 46.526  1530.96 73.173  1608.57 60.279  534.186 12.839 548.114 10.308 -13.92871      16.46503 
1 1 1 1 2  6   o 264.919 4.3657 374.676 12.339  395.252 19.161  360.095 16.129  271.961 6.6036 259.635 5.8228 12.32596       8.804111 
1 1 1 1 2  7   o 297.007 4.6815 471.096 14.835  478.358 23.039  465.953 19.389  299.058 7.2206 295.261 6.1550 3.796661       9.487959 
1 1 1 1 2  8   f 384.833 5.8616 791.802 24.066  803.123 31.252  775.307 37.724  387.284 7.5635 380.154 9.3011 7.129822       11.98823 
1 1 1 1 2  9   o 257.871 5.6834 355.657 15.636  332.504 28.901  365.239 18.592  248.469 10.902 261.192 6.6719 -12.72314      12.78180 
1 1 1 1 2  10  o 186.930 3.7676 186.633 7.5140  190.937 8.6590  173.511 15.120  189.039 4.2933 179.866 7.8789 9.172531       8.972686 
1 1 1 1 2  11  o 217.418 4.1526 252.495 9.6325  248.433 11.080  265.065 19.493  215.613 4.8165 222.341 8.2175 -6.727798      9.525009 
1 1 1 1 2  12  o 177.076 4.1079 167.434 7.7607  168.583 9.2374  164.678 14.309  177.647 4.8738 175.399 7.6463 2.247879       9.067549 
1 1 1 1 2  13  o 177.160 3.7272 167.529 7.0448  174.845 8.0550  143.726 14.529  180.973 4.1718 163.683 8.3476 17.29030       9.332043 
1 1 1 1 2  14  o 98.198  2.7976 51.455  2.9310  51.292  3.3038  52.053  6.3509  98.040  3.1586 98.531  6.0710 -0.4914246     6.843492 
1 1 1 1 2  15  o 108.179 2.9330 62.445  3.3852  62.021  3.8124  64.025  7.3599  107.807 3.3146 109.301 6.3386 -1.494354      7.152881 
1 1 1 1 2  16  o 379.066 9.5443 768.711 38.600  834.464 55.218  705.876 53.979  394.445 13.121 362.656 13.951 31.78922       19.15192 
1 1 1 1 2  17  o 249.920 5.6519 333.544 15.070  338.003 18.282  324.090 26.622  251.524 6.8125 246.064 10.141 5.459793       12.21654 
1 1 1 1 2  18  o 627.859 15.104 2120.59 101.174 2285.78 143.537 1957.48 142.629 649.473 20.715 600.297 22.270 49.17578       30.41454 
1 1 1 1 2  19  o 522.961 12.814 1469.00 71.496  1525.96 101.509 1412.93 100.716 531.269 17.909 510.998 18.474 20.27124       25.72941 
1 1 1 1 2  20  o 275.002 6.2144 404.197 18.233  396.369 22.451  419.362 31.249  272.185 7.7311 279.625 10.475 -7.440247      13.01878 
1 1 1 1 2  21  o 211.344 4.3890 238.545 9.8964  234.075 11.359  252.626 20.161  209.314 5.0865 217.131 8.7029 -7.817062      10.08034 
1 1 1 1 2  22  o 68.161  3.3226 24.804  2.4162  23.616  2.7319  29.073  5.1782  66.386  3.8739 73.403  6.6854 -7.017052      7.726658 
1 1 1 1 2  23  o 65.777  3.2806 23.103  2.3022  21.160  2.5921  30.362  5.0101  62.818  3.8867 75.047  6.3161 -12.22837      7.416158 
1 1 1 1 2  24  o 222.579 5.2459 265.051 12.457  266.449 14.983  261.920 22.420  223.023 6.2970 220.525 9.5291 2.498016       11.42172 
1 1 1 1 2  25  o 87.162  3.7414 40.596  3.4792  41.126  4.0868  39.201  6.6320  87.702  4.3676 85.131  7.3747 2.571106       8.571006 
1 1 1 1 2  26  o 54.851  3.8503 16.161  2.2390  15.862  2.5929  17.038  4.4394  54.267  4.5195 55.784  7.6615 -1.516872      8.895173 
1 1 1 1 2  27  o 228.448 6.5412 280.198 15.943  285.714 21.482  273.435 23.788  230.104 8.7503 224.739 9.9211 5.365051       13.22855 
1 1 1 1 2  28  o 91.335  4.3423 44.640  4.2313  41.700  5.3235  49.683  6.9731  87.996  5.7010 95.894  6.8610 -7.897728      8.920454 
1 1 1 1 2  29  o 203.808 9.2376 224.971 20.087  0.0000  0.0000  224.971 20.087  ?       ?      203.808 9.2376 0.000000       9.237630 
1 1 1 1 2  30  o 152.006 3.7940 123.598 6.1529  120.515 6.9259  135.141 13.403  150.037 4.3267 158.013 7.9758 -7.975906      9.073812 
1 1 1 1 2  31  o 225.554 5.3312 272.945 12.829  272.945 12.829  0.0000  0.0000  225.554 5.3312 ?       ?      0.000000       5.331188 
1 1 1 1 2  32  o 28.242  5.5932 4.4316  1.6257  4.4316  1.6257  0.0000  0.0000  28.242  5.5932 ?       ?      0.000000       5.593172 
1 1 1 1 2  33  o 132.658 4.0754 94.243  5.7681  94.243  5.7681  0.0000  0.0000  132.658 4.0754 ?       ?      0.000000       4.075450 
1 1 1 1 2  34  o 220.994 5.3489 262.531 12.611  262.531 12.611  0.0000  0.0000  220.994 5.3489 ?       ?      0.000000       5.348853 
1 1 1 1 2  35  o 77.796  2.9845 32.377  2.4771  32.377  2.4771  0.0000  0.0000  77.796  2.9845 ?       ?      0.000000       2.984481 
1 1 1 1 2  36  o 79.817  2.9450 34.099  2.5079  34.099  2.5079  0.0000  0.0000  79.817  2.9450 ?       ?      0.000000       2.944989 
1 1 1 1 2  37  o 80.317  3.3094 34.594  2.8358  34.594  2.8358  0.0000  0.0000  80.317  3.3094 ?       ?      0.000000       3.309379 
1 1 1 1 2  38  o 64.180  4.3150 22.317  2.9375  22.317  2.9375  0.0000  0.0000  64.180  4.3150 ?       ?      0.000000       4.315035 
1 1 1 1 2  39  o 161.175 4.1305 140.355 7.1026  140.355 7.1026  0.0000  0.0000  161.175 4.1305 ?       ?      0.000000       4.130452 
1 1 1 1 2  40  o 62.444  3.1656 21.042  2.1021  21.042  2.1021  0.0000  0.0000  62.444  3.1656 ?       ?      0.000000       3.165596 
1 1 1 1 2  41  o 38.714  3.7683 8.1873  1.5367  8.1873  1.5367  0.0000  0.0000  38.714  3.7683 ?       ?      0.000000       3.768273 
1 1 1 1 2  42  o 29.348  4.3622 4.7914  1.3243  4.7914  1.3243  0.0000  0.0000  29.348  4.3622 ?       ?      0.000000       4.362165 
1 1 1 1 2  43  o 29.430  4.1519 4.8075  1.2674  4.8075  1.2674  0.0000  0.0000  29.430  4.1519 ?       ?      0.000000       4.151865 
1 1 1 1 2  44  o 17.886  7.9502 -0.5709 3.0425  -0.5709 3.0425  0.0000  0.0000  17.886  7.9502 ?       ?      0.000000       7.950163 
1 1 1 1 2  45  o 36.877  9.2192 8.5501  3.6175  8.5501  3.6175  0.0000  0.0000  36.877  9.2192 ?       ?      0.000000       9.219172 
1 1 1 1 3  -44 o 29.243  8.7868 5.2031  2.9626  0.0000  0.0000  5.2031  2.9626  ?       ?      29.243  8.7868 0.000000       8.786819 
1 1 1 1 3  -43 o 26.618  8.8780 4.0898  2.9560  0.0000  0.0000  4.0898  2.9560  ?       ?      26.618  8.8780 0.000000       8.878033 
1 1 1 1 3  -42 f 47.016  5.8539 12.439  2.8728  0.0000  0.0000  12.439  2.8728  ?       ?      47.016  5.8539 0.000000       5.853929 
1 1 1 1 3  -41 f 76.530  5.0098 32.223  4.0679  0.0000  0.0000  32.223  4.0679  ?       ?      76.530  5.0098 0.000000       5.009842 
1 1 1 1 3  -40 o 92.609  7.9181 48.765  7.7482  0.0000  0.0000  48.765  7.7482  ?       ?      92.609  7.9181 0.000000       7.918059 
1 1 1 1 3  -39 f 111.448 5.1014 67.635  6.0658  0.0000  0.0000  67.635  6.0658  ?       ?      111.448 5.1014 0.000000       5.101404 
1 1 1 1 3  -38 o 63.774  8.2024 22.961  5.4516  0.0000  0.0000  22.961  5.4516  ?       ?      63.774  8.2024 0.000000       8.202414 
1 1 1 1 3  -37 o 127.294 7.0522 88.926  9.5402  0.0000  0.0000  88.926  9.5402  ?       ?      127.294 7.0522 0.000000       7.052198 
1 1 1 1 3  -36 o 26.322  8.8190 3.6224  2.9168  0.0000  0.0000  3.6224  2.9168  ?       ?      26.322  8.8190 0.000000       8.819018 
1 1 1 1 3  -35 o 95.523  6.7481 49.662  6.8330  0.0000  0.0000  49.662  6.8330  ?       ?      95.523  6.7481 0.000000       6.748140 
1 1 1 1 3  -34 o 145.007 7.4254 114.212 11.449  0.0000  0.0000  114.212 11.449  ?       ?      145.007 7.4254 0.000000       7.425444 
1 1 1 1 3  -33 o 180.775 8.1870 177.201 15.790  0.0000  0.0000  177.201 15.790  ?       ?      180.775 8.1870 0.000000       8.187038 
1 1 1 1 3  -32 o 107.679 5.1960 62.220  5.9692  59.664  9.1771  64.095  7.8590  104.654 8.2868 108.854 6.8011 -4.199959      10.72037 
1 1 1 1 3  -31 o 64.630  4.8437 22.514  3.3156  26.039  6.6746  21.360  3.8203  68.652  9.3563 62.804  5.7659 5.848965       10.99030 
1 1 1 1 3  -30 o 229.246 6.8001 282.893 16.632  284.941 24.345  281.102 22.775  228.894 9.9692 227.597 9.3792 1.297104       13.68771 
1 1 1 1 3  -29 o 100.057 4.3228 53.590  4.6146  64.690  8.3147  48.649  5.5474  109.375 7.1649 95.076  5.4922 14.29881       9.027730 
1 1 1 1 3  -28 o 70.255  4.4413 26.524  3.3118  26.815  6.0721  26.400  3.9513  70.015  8.2896 69.977  5.3326 0.3801727E-01  9.856728 
1 1 1 1 3  -27 o 61.479  5.6238 20.430  3.6479  14.120  5.0863  27.114  5.2348  50.229  9.8433 70.676  7.0358 -20.44751      12.09926 
1 1 1 1 3  -26 o 199.220 6.4518 212.981 13.713  227.105 19.471  199.079 19.317  205.173 8.8948 191.963 9.4318 13.20967       12.96442 
1 1 1 1 3  -25 o 123.863 5.4719 82.157  7.2310  86.777  10.335  77.727  10.121  126.837 7.6733 119.965 7.9527 6.871674       11.05102 
1 1 1 1 3  -24 f 238.501 6.9408 305.104 17.661  297.675 25.598  311.853 24.399  234.835 10.217 240.551 9.5069 -5.716690      13.95589 
1 1 1 1 3  -23 o 206.362 6.3284 228.061 13.933  235.613 20.287  221.318 19.169  209.318 9.0841 202.910 8.8548 6.408768       12.68575 
1 1 1 1 3  -22 o 149.775 5.5149 119.962 8.8125  106.134 12.832  132.304 12.123  140.370 8.6101 157.152 7.2306 -16.78116      11.24349 
1 1 1 1 3  -21 o 292.352 7.9838 457.875 24.902  423.331 35.683  490.673 34.769  280.377 11.929 302.114 10.787 -21.73694      16.08265 
1 1 1 1 3  -20 o 275.083 7.6069 404.945 22.325  384.129 32.045  424.577 31.120  267.422 11.232 281.291 10.370 -13.86966      15.28650 
1 1 1 1 3  -19 o 261.969 7.3224 367.000 20.466  353.891 29.382  379.354 28.523  256.885 10.721 266.051 10.049 -9.166229      14.69379 
1 1 1 1 3  -18 f 363.390 9.3673 706.916 36.317  682.241 51.783  730.802 50.948  356.294 13.622 368.889 12.945 -12.59482      18.79213 
1 1 1 1 3  -17 f 241.987 6.8674 312.900 17.730  303.953 25.438  321.352 24.725  238.279 10.006 245.050 9.4571 -6.771164      13.76826 
1 1 1 1 3  -16 o 276.862 7.5018 409.651 22.159  421.120 31.694  398.684 30.993  280.457 10.592 272.879 10.645 7.578125       15.01746 
1 1 1 1 3  -15 o 121.193 4.9127 78.412  6.3522  64.491  9.3077  90.548  8.6908  109.549 8.0194 130.204 6.2562 -20.65556      10.17104 
1 1 1 1 3  -14 o 261.989 10.093 367.363 28.213  0.0000  0.0000  367.363 28.213  ?       ?      261.989 10.093 0.000000       10.09335 
1 1 1 1 3  -13 o 338.927 12.327 616.161 44.573  0.0000  0.0000  616.161 44.573  ?       ?      338.927 12.327 0.000000       12.32651 
1 1 1 1 3  -12 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?        
1 1 1 1 3  -11 o 203.776 6.0401 221.997 13.132  227.887 18.710  216.277 18.436  206.242 8.5028 200.910 8.6006 5.332382       12.09418 
1 1 1 1 3  -10 o 224.048 6.4282 268.614 15.366  256.997 21.882  279.914 21.582  218.768 9.3754 228.394 8.8568 -9.626221      12.89730 
1 1 1 1 3  -9  o 50.953  4.6965 13.993  2.5244  11.214  3.8243  16.139  3.3604  45.019  8.2669 54.611  5.8591 -9.592236      10.13266 
1 1 1 1 3  -8  o 474.118 11.697 1213.06 59.168  1217.57 83.785  1208.58 83.568  472.238 16.630 470.478 16.649 1.759460       23.53118 
1 1 1 1 3  -7  f 81.310  4.2867 35.415  3.7056  37.415  5.3164  33.525  5.1678  83.420  6.0138 78.922  6.1869 4.498085       8.628057 
1 1 1 1 3  -6  o 214.321 6.1569 245.601 14.078  226.762 19.992  264.133 19.828  205.653 9.1118 222.041 8.3699 -16.38797      12.37252 
1 1 1 1 3  -5  o 102.795 4.3729 56.421  4.7959  56.065  6.8451  56.764  6.7215  102.227 6.3069 102.878 6.1519 -0.6517105     8.810405 
1 1 1 1 3  -4  o 327.488 8.3891 573.830 29.311  561.796 41.586  585.712 41.320  323.523 12.048 330.391 11.722 -6.868744      16.80970 
1 1 1 1 3  -3  o 356.506 8.9698 680.060 34.117  695.766 48.397  664.544 48.103  360.068 12.598 351.860 12.814 8.207855       17.96962 
1 1 1 1 3  -2  o 213.442 5.8269 243.328 13.269  239.630 19.594  246.460 18.033  211.654 8.6771 214.702 7.8725 -3.047256      11.71620 
1 1 1 1 3  -1  o 302.032 7.5654 487.576 24.379  497.149 35.306  478.853 33.703  304.669 10.862 299.043 10.564 5.626312       15.15133 
1 1 1 1 3  0   o 581.090 14.310 1813.58 88.719  1673.77 126.291 1949.81 124.659 555.958 21.292 600.796 19.448 -44.83838      28.83656 
1 1 1 1 3  1   o 208.879 5.6987 233.004 12.700  222.458 18.694  242.043 17.307  203.955 8.5909 212.800 7.6229 -8.845078      11.48528 
1 1 1 1 3  2   f 103.291 3.0727 56.934  3.3861  53.231  6.3501  58.405  4.0027  99.647  6.0010 104.611 3.5864 -4.963669      6.990978 
1 1 1 1 3  3   o 84.391  2.7859 38.003  2.5084  40.760  4.7842  36.957  2.9457  87.215  5.1646 83.217  3.3178 3.997887       6.138467 
1 1 1 1 3  4   o 338.492 6.0404 612.162 21.814  593.583 31.543  629.194 30.201  333.017 8.8779 342.939 8.2542 -9.921692      12.12220 
1 1 1 1 3  5   o 120.639 2.9344 77.669  3.7768  78.027  5.8851  77.418  4.9248  120.882 4.5632 120.426 3.8330 0.4555283      5.959411 
1 1 1 1 3  6   o 161.898 3.4289 139.924 5.9228  136.275 8.9849  142.727 7.8763  159.695 5.2735 163.469 4.5161 -3.773788      6.942966 
1 1 1 1 3  7   o 128.945 3.0100 88.756  4.1410  88.862  6.3722  88.678  5.4482  128.963 4.6313 128.857 3.9630 0.1060333      6.095397 
1 1 1 1 3  8   f 133.651 3.5238 95.389  5.0247  99.586  10.643  94.185  5.7000  136.123 7.3554 132.784 4.0235 3.339218       8.383951 
1 1 1 1 3  9   o 371.716 6.4639 739.755 25.635  758.845 36.879  721.908 35.658  375.787 9.1985 366.550 9.1181 9.236572       12.95185 
1 1 1 1 3  10  o 286.653 6.0851 439.560 18.610  437.931 23.053  442.607 31.532  285.906 7.5576 286.901 10.301 -0.9953918     12.77643 
1 1 1 1 3  11  o 98.621  3.0969 51.914  3.2585  50.462  4.2858  53.903  5.0163  97.210  4.1324 100.456 4.6804 -3.245590      6.243579 
1 1 1 1 3  12  o 339.733 6.0093 616.700 21.781  621.058 31.210  612.562 30.413  340.645 8.5875 338.327 8.4255 2.317291       12.03054 
1 1 1 1 3  13  o 101.296 3.7638 54.764  4.0676  58.707  5.3941  49.567  6.1934  104.861 4.8215 96.139  6.0694 8.722366       7.751364 
1 1 1 1 3  14  o 405.337 6.9326 877.818 29.980  884.390 34.585  857.954 60.133  406.750 7.9697 399.750 14.099 7.000153       16.19595 
1 1 1 1 3  15  o 88.122  3.4371 41.441  3.2314  44.334  3.9504  35.589  5.6176  91.140  4.0627 81.364  6.5263 9.775696       7.687529 
1 1 1 1 3  16  o 272.107 5.0706 395.307 14.721  408.807 16.914  353.154 29.888  276.682 5.7299 256.802 10.909 19.88028       12.32205 
1 1 1 1 3  17  o 288.024 6.0954 443.123 18.731  460.652 22.855  407.265 32.689  293.582 7.2967 275.703 11.113 17.87915       13.29449 
1 1 1 1 3  18  o 332.469 5.8406 590.461 20.717  589.321 23.789  594.041 42.147  332.075 6.7147 332.763 11.872 -0.6881104     13.63891 
1 1 1 1 3  19  f 246.279 4.6939 323.885 12.334  328.999 14.099  307.222 25.452  248.180 5.3249 239.434 9.9636 8.745651       11.29725 
1 1 1 1 3  20  o 95.290  3.6397 48.473  3.7003  49.018  4.4570  47.265  6.6380  95.809  4.3602 93.779  6.6781 2.030334       7.975535 
1 1 1 1 3  21  o 112.080 3.0578 67.053  3.6564  68.699  4.0870  60.455  8.1837  113.439 3.3769 106.021 7.2790 7.417374       8.024157 
1 1 1 1 3  22  o 213.700 4.2122 243.965 9.6037  240.357 10.898  256.512 20.320  212.066 4.8165 218.610 8.7123 -6.543869      9.955057 
1 1 1 1 3  23  o 259.590 4.9179 360.326 13.620  350.423 15.507  393.760 28.493  255.897 5.6799 270.401 9.8766 -14.50339      11.39330 
1 1 1 1 3  24  o 267.664 5.7757 383.635 16.494  383.635 16.494  0.0000  0.0000  267.664 5.7757 ?       ?      0.000000       5.775744 
1 1 1 1 3  25  o 187.956 3.4818 188.749 6.9821  187.640 7.6849  193.991 16.712  187.372 3.8442 189.869 8.2498 -2.497162      9.101465 
1 1 1 1 3  26  o 111.971 3.0728 66.972  3.6708  66.972  3.6708  0.0000  0.0000  111.971 3.0728 ?       ?      0.000000       3.072755 
1 1 1 1 3  27  o 163.641 3.6379 143.149 6.3514  143.149 6.3514  0.0000  0.0000  163.641 3.6379 ?       ?      0.000000       3.637928 
1 1 1 1 3  28  o 127.422 4.7039 86.943  6.3948  86.943  6.3948  0.0000  0.0000  127.422 4.7039 ?       ?      0.000000       4.703907 
1 1 1 1 3  29  o 40.121  3.6195 8.6774  1.5326  8.6774  1.5326  0.0000  0.0000  40.121  3.6195 ?       ?      0.000000       3.619469 
1 1 1 1 3  30  o 130.295 3.2228 90.747  4.4800  90.747  4.4800  0.0000  0.0000  130.295 3.2228 ?       ?      0.000000       3.222762 
1 1 1 1 3  31  f 126.121 2.9335 85.004  3.9473  81.923  4.2631  103.517 10.450  123.791 3.2279 138.408 7.1009 -14.61699      7.800083 
1 1 1 1 3  32  o 44.828  2.9437 10.787  1.4001  10.536  1.4778  12.980  4.3735  44.282  3.1486 48.194  8.8313 -3.911419      9.375790 
1 1 1 1 3  33  o 77.831  2.7071 32.373  2.2479  32.457  2.4040  31.783  6.3426  77.923  2.8917 76.213  7.9158 1.709763       8.427441 
1 1 1 1 3  34  o 84.876  2.7322 38.511  2.4741  36.918  2.6323  50.580  7.2457  83.086  2.9695 96.437  7.0921 -13.35039      7.688659 
1 1 1 1 3  35  o 86.583  3.4609 40.153  3.1970  36.549  3.6233  52.825  6.7938  82.536  4.1147 98.603  6.4944 -16.06661      7.688157 
1 1 1 1 3  36  o 83.634  2.8467 37.438  2.5400  37.438  2.5400  0.0000  0.0000  83.634  2.8467 ?       ?      0.000000       2.846653 
1 1 1 1 3  37  o 58.644  3.0171 18.481  1.8813  18.481  1.8813  0.0000  0.0000  58.644  3.0171 ?       ?      0.000000       3.017113 
1 1 1 1 3  38  f 54.973  4.3209 16.413  2.5138  16.413  2.5138  0.0000  0.0000  54.973  4.3209 ?       ?      0.000000       4.320916 
1 1 1 1 3  39  o 90.050  4.4511 43.942  4.2764  43.942  4.2764  0.0000  0.0000  90.050  4.4511 ?       ?      0.000000       4.451138 
1 1 1 1 3  40  o 118.296 3.9355 75.751  4.9670  75.751  4.9670  0.0000  0.0000  118.296 3.9355 ?       ?      0.000000       3.935472 
1 1 1 1 3  41  o 27.711  6.7464 4.4607  1.9759  4.4607  1.9759  0.0000  0.0000  27.711  6.7464 ?       ?      0.000000       6.746446 
1 1 1 1 3  42  o 19.807  8.5006 0.3211  3.2229  0.3211  3.2229  0.0000  0.0000  19.807  8.5006 ?       ?      0.000000       8.500632 
1 1 1 1 3  43  o 57.146  9.0391 19.593  5.3277  19.593  5.3277  0.0000  0.0000  57.146  9.0391 ?       ?      0.000000       9.039094 
1 1 1 1 3  44  o 23.907  9.6237 2.3088  3.7675  2.3088  3.7675  0.0000  0.0000  23.907  9.6237 ?       ?      0.000000       9.623692 
1 1 1 1 4  -44 o 46.806  6.1485 12.546  2.9961  0.0000  0.0000  12.546  2.9961  ?       ?      46.806  6.1485 0.000000       6.148473 
1 1 1 1 4  -43 f 54.225  6.0226 16.632  3.4254  0.0000  0.0000  16.632  3.4254  ?       ?      54.225  6.0226 0.000000       6.022617 
1 1 1 1 4  -42 o 38.488  7.1364 8.6214  2.8225  0.0000  0.0000  8.6214  2.8225  ?       ?      38.488  7.1364 0.000000       7.136389 
1 1 1 1 4  -41 o 19.919  7.7241 1.6045  2.3454  0.0000  0.0000  1.6045  2.3454  ?       ?      19.919  7.7241 0.000000       7.724091 
1 1 1 1 4  -40 o 89.354  5.1910 43.890  4.9274  0.0000  0.0000  43.890  4.9274  ?       ?      89.354  5.1910 0.000000       5.190977 
1 1 1 1 4  -39 o 68.160  5.3268 25.533  3.8428  0.0000  0.0000  25.533  3.8428  ?       ?      68.160  5.3268 0.000000       5.326795 
1 1 1 1 4  -38 o 63.875  6.5581 22.644  4.4058  0.0000  0.0000  22.644  4.4058  ?       ?      63.875  6.5581 0.000000       6.558120 
1 1 1 1 4  -37 o 70.180  7.1376 27.294  5.2699  0.0000  0.0000  27.294  5.2699  ?       ?      70.180  7.1376 0.000000       7.137623 
1 1 1 1 4  -36 o 15.298  6.8490 -0.9533 2.3016  3.3131  4.4797  -2.4835 2.6828  28.165  10.738 14.773  6.8976 13.39228       12.76249 
1 1 1 1 4  -35 o 14.379  6.4978 -1.1180 2.1263  1.7862  3.9755  -2.2816 2.5165  24.737  9.9112 14.404  6.7102 10.33327       11.96904 
1 1 1 1 4  -34 f 151.832 4.7287 123.826 7.6600  121.005 13.921  125.051 9.1737  148.592 8.8206 152.360 5.6435 -3.767395      10.47151 
1 1 1 1 4  -33 o 66.790  4.6546 24.047  3.2961  34.658  6.4216  20.251  3.8406  79.642  7.6517 61.044  5.9734 18.59767       9.707250 
1 1 1 1 4  -32 o 112.254 8.0049 68.551  9.5242  0.0000  0.0000  68.551  9.5242  ?       ?      112.254 8.0049 0.000000       8.004921 
1 1 1 1 4  -31 o 75.683  7.3026 31.180  5.8234  0.0000  0.0000  31.180  5.8234  ?       ?      75.683  7.3026 0.000000       7.302622 
1 1 1 1 4  -30 o 106.272 7.0360 61.109  7.9323  0.0000  0.0000  61.109  7.9323  ?       ?      106.272 7.0360 0.000000       7.035950 
1 1 1 1 4  -29 o 119.976 5.2677 77.196  6.7428  75.611  10.005  78.515  9.1268  118.070 7.9895 120.525 7.1294 -2.455391      10.70797 
1 1 1 1 4  -28 o 231.923 6.8449 289.362 16.937  298.782 24.727  281.036 23.247  234.605 9.8787 227.652 9.5714 6.953262       13.75503 
1 1 1 1 4  -27 o 90.821  5.1836 44.341  5.0020  39.414  7.4316  48.422  6.7633  85.079  8.2926 94.681  6.7393 -9.601662      10.68576 
1 1 1 1 4  -26 o 156.022 5.6529 130.492 9.4098  129.796 13.935  131.075 12.758  154.916 8.4630 156.053 7.6627 -1.136993      11.41661 
1 1 1 1 4  -25 o 205.705 6.3198 226.972 13.870  239.883 20.228  215.517 19.054  210.882 8.9907 199.899 8.9341 10.98308       12.67481 
1 1 1 1 4  -24 o 110.338 5.1582 65.159  6.0722  73.413  9.1368  58.629  8.1265  116.690 7.3769 104.232 7.3548 12.45763       10.41693 
1 1 1 1 4  -23 o 283.828 7.7516 432.558 23.473  445.362 33.813  420.648 32.612  287.038 11.041 278.988 10.956 8.049438       15.55471 
1 1 1 1 4  -22 o 452.040 16.366 1117.23 78.930  1117.23 78.930  0.0000  0.0000  452.040 16.366 ?       ?      0.000000       16.36602 
1 1 1 1 4  -21 o 173.666 8.5370 161.800 15.818  161.800 15.818  0.0000  0.0000  173.666 8.5370 ?       ?      0.000000       8.537018 
1 1 1 1 4  -20 o 357.398 13.270 689.006 50.599  689.006 50.599  0.0000  0.0000  357.398 13.270 ?       ?      0.000000       13.26988 
1 1 1 1 4  -19 o 340.932 8.8747 622.638 32.281  624.182 46.057  621.148 45.258  340.622 12.674 339.836 12.482 0.7861633      17.78852 
1 1 1 1 4  -18 o 104.876 5.2970 58.897  5.9078  59.290  8.6878  58.560  8.0574  104.992 7.8118 104.397 7.2796 0.5953751      10.67784 
1 1 1 1 4  -17 o 79.075  5.0355 33.525  4.2261  29.922  6.6555  35.959  5.4706  74.300  8.5520 81.795  6.3178 -7.495407      10.63249 
1 1 1 1 4  -16 o 594.373 14.416 1898.46 91.419  1882.44 129.591 1914.32 128.982 589.619 20.601 594.705 20.328 -5.086182      28.94182 
1 1 1 1 4  -15 o 37.060  3.5580 7.3973  1.3895  6.2187  1.5778  11.470  2.9331  33.837  4.4808 45.936  6.1383 -12.09924      7.599719 
1 1 1 1 4  -14 o 185.665 4.4355 184.003 8.7862  181.099 10.529  190.663 15.945  184.167 5.3585 188.866 7.9131 -4.699127      9.556726 
1 1 1 1 4  -13 o 34.707  3.9920 6.5141  1.4513  6.5141  1.4513  0.0000  0.0000  34.707  3.9920 ?       ?      0.000000       3.992049 
1 1 1 1 4  -12 o 273.252 7.4450 399.096 21.705  345.280 30.868  451.721 30.525  253.827 11.399 290.496 9.8489 -36.66908      15.06418 
1 1 1 1 4  -11 o 211.198 6.1887 238.319 13.945  249.228 19.903  227.799 19.544  215.816 8.6437 206.312 8.8792 9.504074       12.39169 
1 1 1 1 4  -10 o 336.165 8.6786 605.329 31.126  591.543 44.195  618.896 43.845  331.585 12.493 339.251 12.114 -7.665649      17.40141 
1 1 1 1 4  -9  o 60.988  4.5051 19.977  2.9106  16.992  4.3167  22.465  3.9413  55.850  7.4287 64.564  5.7829 -8.714565      9.414201 
1 1 1 1 4  -8  o 166.042 7.5251 147.747 13.331  0.0000  0.0000  147.747 13.331  ?       ?      166.042 7.5251 0.000000       7.525126 
1 1 1 1 4  -7  o 214.194 8.7199 246.375 19.927  0.0000  0.0000  246.375 19.927  ?       ?      214.194 8.7199 0.000000       8.719917 
1 1 1 1 4  -6  o 105.104 6.2809 59.341  7.0109  0.0000  0.0000  59.341  7.0109  ?       ?      105.104 6.2809 0.000000       6.280905 
1 1 1 1 4  -5  o 148.511 3.8435 117.793 6.0898  114.130 11.213  119.325 7.2528  145.971 7.1998 149.439 4.5490 -3.468018      8.516471 
1 1 1 1 4  -4  o 482.186 9.5469 1248.25 49.114  1244.48 85.852  1250.08 59.880  478.258 16.825 481.789 11.649 -3.531433      20.46451 
1 1 1 1 4  -3  o 245.014 5.3064 320.833 13.871  298.750 24.775  330.917 16.741  235.901 9.8437 248.740 6.3083 -12.83913      11.69160 
1 1 1 1 4  -2  o 255.930 5.5460 350.048 15.143  333.229 26.978  357.785 18.298  249.174 10.148 258.642 6.6310 -9.468124      12.12257 
1 1 1 1 4  -1  o 351.579 6.1358 660.774 23.016  658.344 32.641  663.176 32.458  350.557 8.7272 351.855 8.6464 -1.297821      12.28512 
1 1 1 1 4  0   f 334.147 5.8210 596.717 20.752  615.260 29.440  578.407 29.256  339.001 8.1399 328.661 8.3435 10.33942       11.65637 
1 1 1 1 4  1   o 189.659 3.7075 192.031 7.5020  194.914 10.684  189.229 10.536  191.004 5.2431 188.197 5.2473 2.806442       7.417824 
1 1 1 1 4  2   o 84.127  2.4875 37.768  2.2327  38.099  3.2179  37.460  3.1003  84.478  3.5703 83.769  3.4689 0.7091217      4.977968 
1 1 1 1 4  3   o 326.291 5.7718 569.187 20.093  561.568 28.501  576.714 28.331  323.731 8.2519 328.096 8.0934 -4.364502      11.55845 
1 1 1 1 4  4   o 307.320 5.3096 504.819 17.409  477.415 24.695  531.895 24.546  298.527 7.7535 315.176 7.2997 -16.64847      10.64902 
1 1 1 1 4  5   o 51.716  2.5499 14.275  1.4069  14.095  1.7855  14.570  2.2850  51.275  3.2811 52.061  4.1482 -0.7858734     5.288959 
1 1 1 1 4  6   o 179.472 3.6588 172.026 7.0059  165.652 8.2645  188.303 13.207  176.070 4.3995 187.527 6.6011 -11.45604      7.932868 
1 1 1 1 4  7   o 65.131  2.7830 22.645  1.9338  21.309  2.4998  24.634  3.0517  63.054  3.7325 67.770  4.2421 -4.715111      5.650408 
1 1 1 1 4  8   o 218.023 4.1836 253.929 9.7314  256.966 11.391  245.724 18.722  219.268 4.8693 214.042 8.1984 5.225739       9.535378 
1 1 1 1 4  9   o 252.808 5.3537 341.598 14.440  364.184 18.129  302.397 23.883  260.912 6.5127 237.380 9.4303 23.53140       11.46063 
1 1 1 1 4  10  o 154.593 2.9775 127.552 4.9110  131.316 6.5613  122.757 7.4054  156.829 3.9214 151.610 4.5782 5.219803       6.028050 
1 1 1 1 4  11  o 166.550 3.4626 148.046 6.1527  147.344 7.3062  149.760 11.409  166.137 4.1219 167.412 6.3876 -1.274612      7.602110 
1 1 1 1 4  12  f 358.016 5.5966 684.513 21.377  695.245 27.848  669.115 33.356  360.676 7.2369 353.672 8.8400 7.004333       11.42446 
1 1 1 1 4  13  o 782.424 11.697 3280.19 97.642  3243.58 126.293 3334.59 153.950 776.852 15.238 786.355 18.350 -9.502747      23.85177 
1 1 1 1 4  14  o 157.745 3.4297 132.790 5.7722  136.696 6.6753  121.212 11.492  160.039 3.9095 150.617 7.1516 9.422272       8.150393 
1 1 1 1 4  15  o 193.744 3.4747 200.318 7.1823  201.220 9.3891  199.046 11.152  194.152 4.5327 193.073 5.4136 1.078842       7.060631 
1 1 1 1 4  16  o 165.413 3.6068 146.028 6.3653  148.973 7.3283  136.977 12.845  167.062 4.1115 160.082 7.5211 6.979813       8.571574 
1 1 1 1 4  17  o 279.805 5.0801 418.072 15.165  410.137 17.470  442.340 30.551  277.087 5.9094 287.392 9.9637 -10.30533      11.58437 
1 1 1 1 4  18  o 327.773 6.7047 574.276 23.447  575.527 28.388  571.593 41.591  327.976 8.1126 326.289 11.947 1.686554       14.44135 
1 1 1 1 4  19  o 458.903 11.046 1130.65 54.080  1130.65 54.080  0.0000  0.0000  458.903 11.046 ?       ?      0.000000       11.04568 
1 1 1 1 4  20  o 396.891 9.6510 845.268 40.866  845.268 40.866  0.0000  0.0000  396.891 9.6510 ?       ?      0.000000       9.650992 
1 1 1 1 4  21  o 91.106  3.2410 44.314  3.1502  44.314  3.1502  0.0000  0.0000  91.106  3.2410 ?       ?      0.000000       3.240956 
1 1 1 1 4  22  o 188.731 4.4382 190.360 8.9366  190.360 8.9366  0.0000  0.0000  188.731 4.4382 ?       ?      0.000000       4.438209 
1 1 1 1 4  23  o 206.857 6.0922 229.188 13.445  229.188 13.445  0.0000  0.0000  206.857 6.0922 ?       ?      0.000000       6.092239 
1 1 1 1 4  24  o 44.553  3.0189 10.649  1.4265  9.8526  1.5362  15.639  3.8440  42.812  3.3910 53.554  6.8873 -10.74182      7.676841 
1 1 1 1 4  25  o 56.857  2.8780 17.309  1.7401  16.886  1.8891  19.677  4.4714  56.134  3.1672 60.114  7.1095 -3.980141      7.783063 
1 1 1 1 4  26  o 276.202 4.5982 408.272 13.550  401.115 15.046  438.990 31.171  273.658 5.1533 284.584 10.266 -10.92615      11.48702 
1 1 1 1 4  27  o 216.289 5.1369 250.655 11.854  246.313 14.304  260.176 21.180  214.179 6.2597 219.347 9.0506 -5.167435      11.00438 
1 1 1 1 4  28  o 185.210 3.8562 183.479 7.6199  179.991 8.5903  196.353 16.503  183.368 4.3910 190.725 8.1104 -7.356903      9.222730 
1 1 1 1 4  29  o 144.616 3.5370 111.834 5.4573  108.005 6.1706  125.584 11.693  142.063 4.0712 152.676 7.1786 -10.61311      8.252695 
1 1 1 1 4  30  o 97.183  3.8185 50.530  3.9592  49.578  4.5919  53.289  7.8165  96.210  4.4735 99.122  7.4457 -2.912193      8.686188 
1 1 1 1 4  31  o 101.678 3.0743 55.262  3.3351  52.353  3.6535  69.803  8.1679  98.939  3.4611 113.641 6.7674 -14.70128      7.601144 
1 1 1 1 4  32  o 58.090  2.8052 18.034  1.7386  16.727  1.8537  27.584  5.0112  55.846  3.1237 71.239  6.6709 -15.39281      7.366000 
1 1 1 1 4  33  o 43.339  3.8696 10.138  1.7704  9.6942  1.9249  12.578  4.5108  42.308  4.3252 47.251  9.2790 -4.942726      10.23758 
1 1 1 1 4  34  o 22.750  6.8449 2.8268  1.7969  2.8270  2.0713  2.8260  3.6129  23.093  7.4149 25.889  9.6940 -2.796762      12.20466 
1 1 1 1 4  35  o 20.047  5.1391 2.2470  1.1043  2.1971  1.1463  2.8894  4.1156  19.849  5.3095 26.901  10.284 -7.051348      11.57341 
1 1 1 1 4  36  o 117.147 4.1684 73.790  5.2099  74.566  6.0482  71.559  10.257  117.605 4.8203 113.661 8.5206 3.943863       9.789571 
1 1 1 1 4  37  o 23.945  6.7311 3.2266  1.7912  2.4292  2.0295  6.0360  3.8097  21.704  7.3560 32.564  10.002 -10.85993      12.41580 
1 1 1 1 4  38  o 99.547  4.5664 53.649  4.8498  53.649  4.8498  0.0000  0.0000  99.547  4.5664 ?       ?      0.000000       4.566376 
1 1 1 1 4  39  o 77.031  4.3144 32.259  3.5315  27.644  4.1906  43.566  6.5597  70.833  5.5907 88.264  7.0240 -17.43124      8.977295 
1 1 1 1 4  40  o 24.565  7.7841 3.4065  2.2884  3.4065  2.2884  0.0000  0.0000  24.565  7.7841 ?       ?      0.000000       7.784081 
1 1 1 1 4  41  o 41.463  6.4476 9.7979  2.7595  9.7979  2.7595  0.0000  0.0000  41.463  6.4476 ?       ?      0.000000       6.447563 
1 1 1 1 4  42  o 62.347  5.3631 21.617  3.5327  21.617  3.5327  0.0000  0.0000  62.347  5.3631 ?       ?      0.000000       5.363056 
1 1 1 1 4  43  o 73.818  4.5479 29.994  3.5643  29.994  3.5643  0.0000  0.0000  73.818  4.5479 ?       ?      0.000000       4.547860 
1 1 1 1 4  44  o 42.122  10.885 11.600  4.9270  11.600  4.9270  0.0000  0.0000  42.122  10.885 ?       ?      0.000000       10.88513 
1 1 1 1 5  -44 o 19.463  6.7207 2.0451  1.6957  0.0000  0.0000  2.0451  1.6957  ?       ?      19.463  6.7207 0.000000       6.720650 
1 1 1 1 5  -43 o 49.941  6.1706 14.215  3.2179  0.0000  0.0000  14.215  3.2179  ?       ?      49.941  6.1706 0.000000       6.170625 
1 1 1 1 5  -42 o 64.217  6.1287 23.251  4.1480  0.0000  0.0000  23.251  4.1480  ?       ?      64.217  6.1287 0.000000       6.128705 
1 1 1 1 5  -41 o 30.143  9.0221 5.4426  3.1279  0.0000  0.0000  5.4426  3.1279  ?       ?      30.143  9.0221 0.000000       9.022119 
1 1 1 1 5  -40 o 46.751  16.610 15.497  10.406  0.0000  0.0000  15.497  10.406  ?       ?      46.751  16.610 0.000000       16.61007 
1 1 1 1 5  -39 f 74.212  11.181 33.302  8.5777  0.0000  0.0000  33.302  8.5777  ?       ?      74.212  11.181 0.000000       11.18062 
1 1 1 1 5  -38 o 34.065  12.207 6.3802  5.6319  6.3802  5.6319  0.0000  0.0000  34.065  12.207 ?       ?      0.000000       12.20718 
1 1 1 1 5  -37 o 73.327  6.6663 29.728  5.1583  34.707  6.9638  23.675  7.6782  78.477  8.4505 63.020  11.855 15.45641       14.55836 
1 1 1 1 5  -36 o 54.161  6.3283 16.176  3.5878  0.0000  0.0000  16.176  3.5878  ?       ?      54.161  6.3283 0.000000       6.328263 
1 1 1 1 5  -35 o 85.315  5.4164 39.456  4.9046  0.0000  0.0000  39.456  4.9046  ?       ?      85.315  5.4164 0.000000       5.416354 
1 1 1 1 5  -34 o 211.742 6.6148 242.773 14.943  0.0000  0.0000  242.773 14.943  ?       ?      211.742 6.6148 0.000000       6.614799 
1 1 1 1 5  -33 o 108.750 4.4994 63.459  5.2204  67.714  9.7649  61.756  6.1773  111.274 8.2846 107.005 5.4287 4.269241       9.904832 
1 1 1 1 5  -32 f 86.458  4.6072 40.200  4.2345  37.246  7.9276  41.380  5.0089  82.211  9.1959 87.593  5.3859 -5.382011      10.65701 
1 1 1 1 5  -31 o 121.024 5.4222 78.653  7.0012  85.623  10.754  73.526  9.2238  125.522 8.0728 116.440 7.4641 9.081863       10.99464 
1 1 1 1 5  -30 o 125.894 5.4695 85.083  7.3465  83.564  11.175  86.239  9.7492  123.938 8.5028 126.242 7.2691 -2.303787      11.18649 
1 1 1 1 5  -29 o 39.759  7.3603 8.7890  3.0072  7.5638  5.1648  9.4173  3.6988  37.258  11.679 40.948  8.7331 -3.689884      14.58339 
1 1 1 1 5  -28 o 241.481 7.0039 313.987 18.045  341.942 26.347  289.289 24.764  250.869 9.8436 230.653 10.063 20.21649       14.07724 
1 1 1 1 5  -27 o 265.694 10.476 383.950 29.696  0.0000  0.0000  383.950 29.696  ?       ?      265.694 10.476 0.000000       10.47589 
1 1 1 1 5  -26 o 125.939 7.3399 85.642  9.8195  0.0000  0.0000  85.642  9.8195  ?       ?      125.939 7.3399 0.000000       7.339876 
1 1 1 1 5  -25 o 229.674 9.4621 285.187 23.186  0.0000  0.0000  285.187 23.186  ?       ?      229.674 9.4621 0.000000       9.462098 
1 1 1 1 5  -24 o 123.724 5.1960 81.959  6.8587  83.129  10.233  81.004  9.2417  124.087 7.7690 122.606 7.0954 1.480446       10.52146 
1 1 1 1 5  -23 o 138.139 5.4189 102.161 7.9865  95.661  11.631  107.959 10.986  133.114 8.2301 141.616 7.2958 -8.501556      10.99835 
1 1 1 1 5  -22 o 236.928 6.8819 300.980 17.396  299.282 25.099  302.550 24.133  235.600 9.9851 236.991 9.5447 -1.391327      13.81315 
1 1 1 1 5  -21 f 458.814 11.544 1136.70 56.509  1105.15 80.432  1167.46 79.408  449.392 16.776 462.350 16.098 -12.95779      23.25005 
1 1 1 1 5  -20 o 228.251 6.7132 278.886 16.348  274.754 23.619  282.687 22.651  226.114 9.7907 229.445 9.2529 -3.330780      13.47122 
1 1 1 1 5  -19 o 120.130 3.8062 77.055  4.8783  68.207  5.7792  98.985  9.0983  112.992 4.7940 136.049 6.2682 -23.05672      7.891268 
1 1 1 1 5  -18 o 319.126 6.4886 544.499 22.092  538.153 26.812  557.917 38.989  317.086 7.9254 322.290 11.339 -5.204712      13.83408 
1 1 1 1 5  -17 o 93.472  3.8909 46.640  3.8802  46.640  3.8802  0.0000  0.0000  93.472  3.8909 ?       ?      0.000000       3.890870 
1 1 1 1 5  -16 o 406.017 14.583 887.012 63.169  887.012 63.169  0.0000  0.0000  406.017 14.583 ?       ?      0.000000       14.58268 
1 1 1 1 5  -15 o 190.209 5.5272 193.216 11.217  193.216 11.217  0.0000  0.0000  190.209 5.5272 ?       ?      0.000000       5.527155 
1 1 1 1 5  -14 o 153.859 5.3838 126.404 8.8377  124.082 12.650  128.617 12.352  152.158 7.8187 155.130 7.4632 -2.972992      10.80886 
1 1 1 1 5  -13 o 223.945 9.2764 268.272 22.164  268.272 22.164  0.0000  0.0000  223.945 9.2764 ?       ?      0.000000       9.276392 
1 1 1 1 5  -12 f 735.024 17.631 2910.93 138.265 2871.55 195.726 2950.15 195.346 726.252 25.260 736.354 24.865 -10.10187      35.44521 
1 1 1 1 5  -11 f 168.519 5.4874 151.649 9.8660  167.416 14.208  136.965 13.711  176.983 7.5242 159.856 8.0652 17.12788       11.03004 
1 1 1 1 5  -10 o 484.310 11.960 1257.93 61.798  1127.65 87.556  1387.27 87.236  457.022 17.957 507.499 16.111 -50.47760      24.12509 
1 1 1 1 5  -9  o 211.850 6.1977 239.813 14.008  243.730 19.947  236.001 19.678  213.397 8.7611 209.984 8.7833 3.412460       12.40578 
1 1 1 1 5  -8  o 430.616 8.5969 993.138 39.496  1067.14 69.280  957.508 48.074  444.703 14.602 422.367 10.668 22.33594       18.08403 
1 1 1 1 5  -7  o 146.614 3.9707 114.785 6.2111  99.129  11.515  121.209 7.3762  135.810 7.9821 150.636 4.5896 -14.82605      9.207493 
1 1 1 1 5  -6  o 104.602 3.4469 58.420  3.8467  58.621  7.4290  58.346  4.4964  104.441 6.7025 104.519 4.0322 -0.7814026E-01 7.821899 
1 1 1 1 5  -5  o 167.428 5.3631 149.895 9.5801  140.301 13.671  159.152 13.429  161.753 7.9215 172.344 7.3035 -10.59134      10.77457 
1 1 1 1 5  -4  o 134.481 4.8483 96.674  6.9562  96.161  10.062  97.144  9.6277  133.785 7.0744 134.682 6.7002 -0.8972473     9.743734 
1 1 1 1 5  -3  f 257.371 9.8414 356.410 27.023  0.0000  0.0000  356.410 27.023  ?       ?      257.371 9.8414 0.000000       9.841400 
1 1 1 1 5  -2  o 154.609 4.6223 127.758 7.6246  117.662 10.207  140.505 11.469  148.241 6.4537 161.976 6.6364 -13.73454      9.256978 
1 1 1 1 5  -1  o 130.336 4.2212 90.762  5.8698  84.406  7.7470  99.330  8.9942  125.603 5.7811 136.226 6.1884 -10.62324      8.468588 
1 1 1 1 5  0   o 235.256 6.1129 296.212 15.343  279.058 21.011  315.811 22.458  227.970 8.6385 242.511 8.6799 -14.54057      12.24600 
1 1 1 1 5  1   o 66.107  3.0147 23.331  2.1262  24.070  2.5081  21.445  4.0085  67.043  3.5188 63.016  6.0361 4.027222       6.986834 
1 1 1 1 5  2   o 47.937  3.0353 12.317  1.5444  13.071  1.8553  10.618  2.7866  49.345  3.5478 44.131  6.0799 5.214333       7.039317 
1 1 1 1 5  3   o 312.421 6.4578 522.620 21.525  504.561 26.265  559.558 37.564  306.666 8.0277 322.162 10.929 -15.49615      13.56027 
1 1 1 1 5  4   f 160.783 3.8736 138.084 6.6447  138.203 8.0599  137.831 11.740  160.802 4.6980 160.411 6.8598 0.3915558      8.314307 
1 1 1 1 5  5   o 157.474 3.8771 132.451 6.5139  133.543 7.9165  130.162 11.462  158.076 4.6940 155.897 6.8912 2.178391       8.338035 
1 1 1 1 5  6   o 200.994 4.4579 215.825 9.5597  218.389 11.671  210.599 16.664  202.114 5.4125 198.235 7.8789 3.878647       9.558858 
1 1 1 1 5  7   o 332.360 6.6812 590.944 23.691  584.730 29.013  603.380 41.042  330.365 8.2315 334.910 11.486 -4.545471      14.13116 
1 1 1 1 5  8   o 127.866 3.3496 87.270  4.5695  90.928  5.6073  80.039  7.8841  130.500 4.0274 122.370 6.0388 8.129807       7.258566 
1 1 1 1 5  9   o 233.607 6.5526 291.656 16.331  291.656 16.331  0.0000  0.0000  233.607 6.5526 ?       ?      0.000000       6.552595 
1 1 1 1 5  10  o 419.245 7.1736 939.429 32.087  942.832 37.256  929.657 63.141  419.864 8.3170 415.888 14.230 3.976563       16.48238 
1 1 1 1 5  11  o 170.099 3.6250 154.416 6.5786  152.533 7.7859  159.115 12.300  169.043 4.3170 172.575 6.6803 -3.532379      7.953812 
1 1 1 1 5  12  o 205.722 4.0141 225.883 8.8103  228.732 10.395  218.616 16.601  206.996 4.7069 202.246 7.6938 4.749954       9.019419 
1 1 1 1 5  13  o 592.368 11.222 1879.45 70.923  1879.45 70.923  0.0000  0.0000  592.368 11.222 ?       ?      0.000000       11.22205 
1 1 1 1 5  14  o 407.123 9.6750 886.968 42.024  886.968 42.024  0.0000  0.0000  407.123 9.6750 ?       ?      0.000000       9.674954 
1 1 1 1 5  15  o 459.195 9.1071 1128.25 44.617  1152.04 54.528  1080.04 77.612  463.686 11.022 447.802 16.245 15.88434       19.63136 
1 1 1 1 5  16  o 155.978 3.8535 129.862 6.4127  130.432 7.7168  128.591 11.528  156.298 4.6276 155.106 6.9666 1.192169       8.363475 
1 1 1 1 5  17  o 182.689 3.7840 178.159 7.3754  171.686 8.5196  197.520 14.734  179.317 4.4532 192.195 7.1856 -12.87820      8.453599 
1 1 1 1 5  18  o 429.912 7.4774 988.900 34.297  993.401 39.614  975.427 68.535  430.678 8.6213 425.020 15.114 5.657623       17.39989 
1 1 1 1 5  19  o 171.317 3.7335 156.704 6.8239  159.938 7.8454  146.653 13.830  173.053 4.2492 165.482 7.8335 7.570389       8.911805 
1 1 1 1 5  20  o 301.427 5.3592 485.755 17.235  474.036 19.865  521.432 34.660  297.649 6.2553 311.342 10.434 -13.69260      12.16577 
1 1 1 1 5  21  f 492.729 9.7093 1306.33 51.041  1320.62 62.515  1277.74 88.401  494.380 11.852 482.932 17.157 11.44836       20.85284 
1 1 1 1 5  22  o 178.614 3.8591 170.459 7.3541  162.623 8.4001  196.174 15.217  174.409 4.5143 191.195 7.4600 -16.78618      8.719547 
1 1 1 1 5  23  o 151.630 3.4881 122.831 5.6429  118.291 6.4126  138.412 11.879  148.763 4.0403 160.608 6.9324 -11.84505      8.023863 
1 1 1 1 5  24  o 76.538  2.9752 31.287  2.4295  30.858  2.7019  33.099  5.5517  75.999  3.3322 78.248  6.7152 -2.248344      7.496486 
1 1 1 1 5  25  o 97.786  3.4657 51.101  3.6157  51.101  3.6157  0.0000  0.0000  97.786  3.4657 ?       ?      0.000000       3.465723 
1 1 1 1 5  26  o 52.350  3.1156 14.694  1.7322  14.647  1.9107  14.910  4.1047  52.236  3.4479 52.089  7.6107 0.1467590      8.355265 
1 1 1 1 5  27  o 224.709 5.2838 270.701 12.668  282.051 15.363  246.600 22.388  229.136 6.2844 213.172 9.8439 15.96393       11.67890 
1 1 1 1 5  28  o 85.596  2.8718 39.145  2.6226  37.236  2.8481  49.790  6.7250  83.466  3.1983 95.989  6.6070 -12.52228      7.340375 
1 1 1 1 5  29  o 24.176  5.7812 3.2645  1.4711  3.0246  1.6257  4.3483  3.4558  23.341  6.3565 28.965  9.5964 -5.624395      11.51070 
1 1 1 1 5  30  o 28.539  4.1568 4.4512  1.2285  4.4412  1.3044  4.5302  3.6545  28.460  4.4409 29.608  9.8712 -1.147846      10.82416 
1 1 1 1 5  31  o 187.172 4.0834 187.589 8.1543  175.143 9.2014  233.128 17.600  180.732 4.7719 207.573 7.9474 -26.84163      9.269959 
1 1 1 1 5  32  o 132.388 3.5144 93.786  4.9639  90.766  5.5387  106.112 11.189  130.181 3.9879 139.851 7.5269 -9.670120      8.518078 
1 1 1 1 5  33  o 89.607  4.2979 43.063  4.1089  42.601  4.9489  44.087  7.3721  88.859  5.2434 89.808  7.7705 -0.9489059     9.374121 
1 1 1 1 5  34  o 75.192  3.9004 30.399  3.1182  27.769  3.5744  38.774  6.3790  71.727  4.6968 84.225  7.1670 -12.49795      8.568863 
1 1 1 1 5  35  o 49.484  4.7807 13.306  2.4925  11.968  2.8898  17.194  4.9259  46.666  5.9388 55.325  8.6266 -8.659485      10.47318 
1 1 1 1 5  36  o 71.761  4.3682 27.843  3.3284  30.244  3.9997  22.434  6.0023  74.638  5.0525 62.900  9.2177 11.73793       10.51162 
1 1 1 1 5  37  o 106.537 4.5317 61.353  5.1509  59.848  6.3024  64.379  8.9391  104.694 5.6634 107.479 7.8498 -2.784561      9.679530 
1 1 1 1 5  38  o 84.859  3.9099 38.880  3.5399  38.010  4.0636  41.620  7.2089  83.601  4.5732 85.885  7.9578 -2.283798      9.178258 
1 1 1 1 5  39  o 21.653  7.0383 2.5623  1.8622  3.2452  2.0543  -0.5853 4.4105  23.954  7.3426 21.845  9.6475 2.108894       12.12389 
1 1 1 1 5  40  o 46.327  4.9397 11.874  2.4039  11.718  2.6932  12.486  5.3309  45.776  5.6334 44.619  11.212 1.157425       12.54768 
1 1 1 1 5  41  o 67.548  4.0486 24.904  2.9042  24.548  3.3366  26.017  5.8990  66.795  4.7123 66.608  8.4942 0.1868057      9.713793 
1 1 1 1 5  42  o 33.814  6.0609 6.5568  2.1062  7.5470  2.4125  3.3821  4.3195  36.167  6.4906 26.750  10.452 9.417114       12.30320 
1 1 1 1 5  43  f 67.724  4.6656 25.350  3.3505  25.350  3.3505  0.0000  0.0000  67.724  4.6656 ?       ?      0.000000       4.665576 
1 1 1 1 5  44  o 79.262  8.7812 38.143  7.3010  38.143  7.3010  0.0000  0.0000  79.262  8.7812 ?       ?      0.000000       8.781166 
1 1 1 1 6  -43 o 16.404  6.8825 0.4839  2.0329  0.0000  0.0000  0.4839  2.0329  ?       ?      16.404  6.8825 0.000000       6.882539 
1 1 1 1 6  -42 o 84.470  4.0763 38.944  3.6736  0.0000  0.0000  38.944  3.6736  ?       ?      84.470  4.0763 0.000000       4.076259 
1 1 1 1 6  -41 o 60.991  4.4169 20.433  2.8547  0.0000  0.0000  20.433  2.8547  ?       ?      60.991  4.4169 0.000000       4.416942 
1 1 1 1 6  -40 o 78.013  3.8028 33.016  3.1651  37.959  8.5560  32.232  3.4068  79.085  10.392 76.846  4.1709 2.239227       11.19776 
1 1 1 1 6  -39 o 52.539  5.5747 15.354  3.0771  25.067  6.2597  12.258  3.5335  65.232  9.2538 46.147  7.4290 19.08432       11.86692 
1 1 1 1 6  -38 o 56.005  5.1869 17.268  3.0641  11.494  5.5475  19.804  3.6756  43.057  11.749 59.767  5.8388 -16.70998      13.11972 
1 1 1 1 6  -37 o 83.512  4.5683 37.889  4.0549  40.671  7.3898  36.690  4.8503  84.846  8.2686 81.810  5.5904 3.035866       9.981086 
1 1 1 1 6  -36 o 44.811  7.3979 11.327  3.4134  12.601  5.6661  10.602  4.2766  45.923  11.570 42.630  9.6300 3.292782       15.05325 
1 1 1 1 6  -35 o 81.252  4.9451 35.762  4.2664  27.879  7.6155  39.367  5.1505  69.777  10.560 85.053  5.7090 -15.27641      12.00425 
1 1 1 1 6  -34 o 132.349 8.7948 96.669  12.348  96.669  12.348  0.0000  0.0000  132.349 8.7948 ?       ?      0.000000       8.794808 
1 1 1 1 6  -33 o 60.537  10.650 20.805  6.6275  20.805  6.6275  0.0000  0.0000  60.537  10.650 ?       ?      0.000000       10.65013 
1 1 1 1 6  -32 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?        
1 1 1 1 6  -31 o 103.062 8.1949 57.942  8.9365  57.942  8.9365  0.0000  0.0000  103.062 8.1949 ?       ?      0.000000       8.194897 
1 1 1 1 6  -30 o 204.520 6.4663 225.223 14.110  229.916 20.801  221.224 19.203  205.545 9.4855 201.855 8.9165 3.690659       13.01841 
1 1 1 1 6  -29 o 130.326 5.5450 91.195  7.7100  106.348 11.681  79.499  10.263  140.073 7.8481 121.007 7.9946 19.06547       11.20297 
1 1 1 1 6  -28 o 88.793  5.4212 42.463  5.1111  48.055  7.7025  38.063  6.8319  94.037  7.7462 83.621  7.7457 10.41585       10.95443 
1 1 1 1 6  -27 o 122.419 5.3941 80.389  7.0452  78.584  10.404  81.918  9.5745  120.346 8.1510 123.080 7.3244 -2.734467      10.95838 
1 1 1 1 6  -26 o 258.300 7.3266 359.323 20.191  382.861 29.303  338.045 27.860  265.376 10.350 249.304 10.474 16.07169       14.72506 
1 1 1 1 6  -25 o 373.444 9.6606 755.408 38.490  790.339 55.169  722.280 53.726  379.136 13.639 362.235 13.902 16.90158       19.47513 
1 1 1 1 6  -24 o 62.809  5.8882 21.338  3.8997  17.675  5.5804  24.834  5.4519  56.413  9.6166 67.501  7.7086 -11.08838      12.32478 
1 1 1 1 6  -23 o 114.929 5.1583 70.719  6.3250  69.945  9.3423  71.374  8.5942  113.783 7.7418 115.070 7.0341 -1.286850      10.46009 
1 1 1 1 6  -22 o 77.407  4.2880 32.134  3.5275  24.698  4.3575  46.271  6.0084  67.616  6.1062 92.722  6.1079 -25.10582      8.636690 
1 1 1 1 6  -21 o 128.276 4.4435 87.968  6.0812  77.708  7.7868  104.008 9.7365  120.297 6.0869 139.305 6.5511 -19.00768      8.942398 
1 1 1 1 6  -20 f 105.703 4.0441 59.696  4.5608  53.344  5.5916  72.320  7.8831  99.730  5.2739 116.037 6.3923 -16.30690      8.287065 
1 1 1 1 6  -19 o 108.209 3.6761 62.530  4.2440  60.915  4.9064  67.330  8.4579  106.781 4.3067 111.895 7.1219 -5.114090      8.322825 
1 1 1 1 6  -18 o 54.926  3.6738 16.180  2.1404  15.831  2.3807  17.653  4.8895  54.287  4.1416 56.803  8.3141 -2.515839      9.288572 
1 1 1 1 6  -17 o 92.067  3.5540 45.250  3.4910  41.551  4.0182  56.636  7.0502  88.210  4.2696 102.715 6.4665 -14.50462      7.748847 
1 1 1 1 6  -16 o 42.854  9.9219 10.238  4.4470  0.0000  0.0000  10.238  4.4470  ?       ?      42.854  9.9219 0.000000       9.921939 
1 1 1 1 6  -15 o 195.719 6.0971 204.672 12.732  188.764 18.190  219.950 17.826  187.775 9.0796 202.757 8.2405 -14.98222      12.26152 
1 1 1 1 6  -14 f 227.457 9.4275 276.950 22.878  276.950 22.878  0.0000  0.0000  227.457 9.4275 ?       ?      0.000000       9.427496 
1 1 1 1 6  -13 o 145.701 5.3798 113.363 8.3629  115.653 12.163  111.309 11.517  146.878 7.7895 144.109 7.5170 2.768311       10.82509 
1 1 1 1 6  -12 o 676.096 16.166 2459.74 116.612 2455.55 166.199 2463.79 163.658 672.461 23.165 673.792 22.766 -1.330505      32.47952 
1 1 1 1 6  -11 o 371.159 13.427 739.188 53.169  739.188 53.169  0.0000  0.0000  371.159 13.427 ?       ?      0.000000       13.42684 
1 1 1 1 6  -10 o 188.330 5.3172 189.380 10.684  215.233 16.502  170.725 14.018  200.673 7.7078 178.739 7.3510 21.93333       10.65120 
1 1 1 1 6  -9  o 452.552 8.7693 1095.35 42.341  1068.47 74.281  1108.29 51.532  445.715 15.621 454.942 10.617 -9.227356      18.88697 
1 1 1 1 6  -8  o 482.220 9.3119 1244.34 47.908  1244.38 83.907  1244.33 58.355  480.668 16.362 481.853 11.351 -1.185242      19.91368 
1 1 1 1 6  -7  o 350.504 7.1662 656.683 26.798  678.081 47.359  646.605 32.502  355.441 12.489 347.631 8.7633 7.809906       15.25643 
1 1 1 1 6  -6  o 360.092 7.3782 693.354 28.346  698.241 49.988  691.038 34.413  360.457 12.998 359.284 8.9776 1.172943       15.79730 
1 1 1 1 6  -5  o 357.369 7.2555 683.068 27.664  752.937 48.848  650.080 33.565  374.302 12.232 348.384 9.0303 25.91895       15.20424 
1 1 1 1 6  -4  o 179.820 4.3514 172.679 8.3482  175.925 15.360  171.318 9.9453  181.275 7.9419 179.068 5.2056 2.206116       9.495943 
1 1 1 1 6  -3  o 217.954 4.2567 253.691 9.8983  246.307 14.103  260.861 13.896  214.628 6.1588 220.900 5.8962 -6.271317      8.526203 
1 1 1 1 6  -2  o 205.706 4.0326 225.966 8.8503  227.536 12.621  224.448 12.414  206.308 5.7339 204.908 5.6785 1.400543       8.069869 
1 1 1 1 6  -1  o 144.387 3.2047 111.289 4.9367  114.874 7.0611  107.861 6.9046  146.643 4.5132 142.095 4.5544 4.548508       6.411859 
1 1 1 1 6  0   o 91.160  2.6738 44.352  2.6005  44.386  3.7152  44.320  3.6413  91.171  3.8194 91.106  3.7462 0.6564331E-01  5.349929 
1 1 1 1 6  1   o 189.472 3.7694 191.692 7.6198  197.200 10.864  186.358 10.691  192.084 5.3010 186.725 5.3663 5.359406       7.543083 
1 1 1 1 6  2   o 217.762 4.1237 253.242 9.5807  271.130 13.656  235.902 13.445  225.211 5.6833 210.046 5.9996 15.16504       8.264071 
1 1 1 1 6  3   o 249.143 5.2098 331.675 13.848  331.919 23.557  331.546 17.119  248.842 8.8729 248.984 6.4442 -0.1427612     10.96617 
1 1 1 1 6  4   o 258.934 5.4325 358.264 15.008  366.452 25.573  353.963 18.535  261.471 9.1670 257.257 6.7532 4.213654       11.38593 
1 1 1 1 6  5   o 79.668  2.7668 33.871  2.3518  39.019  3.8419  30.786  2.9740  85.487  4.2123 75.942  3.6706 9.544922       5.587247 
1 1 1 1 6  6   o 418.824 8.2016 938.504 36.648  853.458 63.016  981.971 45.051  398.069 14.838 428.133 9.8627 -30.06311      17.81655 
1 1 1 1 6  7   o 175.456 4.0012 164.324 7.4899  166.378 12.601  163.202 9.3140  176.449 6.6934 174.825 4.9935 1.624100       8.350880 
1 1 1 1 6  8   o 264.496 5.5703 373.608 15.719  355.247 19.364  409.087 26.917  257.828 7.0394 276.510 9.1241 -18.68149      11.52395 
1 1 1 1 6  9   o 215.048 4.7369 246.884 10.868  259.341 19.616  241.367 13.055  220.232 8.3484 212.593 5.7557 7.638412       10.14022 
1 1 1 1 6  10  o 395.112 6.7989 834.041 28.660  854.875 40.660  813.468 40.404  399.726 9.5342 389.903 9.7128 9.822449       13.61029 
1 1 1 1 6  11  o 335.628 6.7179 601.795 24.056  592.149 29.558  620.715 41.397  332.797 8.3248 340.395 11.399 -7.597961      14.11521 
1 1 1 1 6  12  o 442.189 6.7021 1044.63 31.619  1038.54 41.136  1053.42 49.428  440.665 8.7496 443.572 10.444 -2.906342      13.62505 
1 1 1 1 6  13  o 222.625 4.3020 264.564 10.218  245.055 14.875  281.996 14.061  214.169 6.5098 229.784 5.7354 -15.61478      8.675961 
1 1 1 1 6  14  o 163.189 3.2146 142.119 5.5968  142.132 7.4842  142.103 8.4302  163.171 4.2991 163.138 4.8435 0.3254700E-01  6.476256 
1 1 1 1 6  15  o 146.682 3.1973 114.826 5.0037  123.882 7.1827  106.289 6.9744  152.325 4.4197 141.089 4.6333 11.23605       6.403195 
1 1 1 1 6  16  o 230.556 3.9791 283.781 9.7877  295.191 12.932  268.482 14.975  235.084 5.1562 224.127 6.2625 10.95671       8.112055 
1 1 1 1 6  17  o 219.731 3.8932 257.782 9.1270  250.046 12.033  268.263 14.006  216.336 5.2132 224.032 5.8598 -7.696533      7.843135 
1 1 1 1 6  18  o 343.150 5.4671 629.409 20.015  621.645 26.091  640.513 31.202  340.781 7.1761 345.681 8.4603 -4.900726      11.09383 
1 1 1 1 6  19  o 124.292 2.8213 82.462  3.7412  83.096  5.0001  81.656  5.6391  124.737 3.7571 123.632 4.2752 1.105743       5.691545 
1 1 1 1 6  20  o 114.407 3.4477 69.902  4.2083  70.869  4.9845  67.502  7.8523  115.171 4.0565 112.067 6.5965 3.104408       7.743969 
1 1 1 1 6  21  o 338.849 6.0814 614.985 21.986  629.216 25.392  572.361 43.945  342.535 6.9480 324.704 12.685 17.83154       14.46351 
1 1 1 1 6  22  o 199.637 4.1470 213.059 8.8328  211.278 10.158  218.581 17.886  198.731 4.7908 201.562 8.3172 -2.831787      9.598372 
1 1 1 1 6  23  o 195.737 4.1014 204.852 8.5651  206.417 9.8308  199.923 17.450  196.413 4.6913 192.641 8.4901 3.772507       9.699998 
1 1 1 1 6  24  o 117.060 3.2321 73.214  4.0366  72.015  4.5813  77.378  8.5354  116.069 3.6996 119.848 6.7022 -3.779457      7.655432 
1 1 1 1 6  25  o 114.756 3.2612 70.374  3.9928  71.611  4.5304  66.067  8.4510  115.734 3.6690 110.587 7.2021 5.147430       8.082782 
1 1 1 1 6  26  o 92.758  3.6956 46.010  3.6573  46.927  4.3845  43.913  6.6310  93.631  4.3891 90.080  6.9534 3.550987       8.222798 
1 1 1 1 6  27  o 287.566 5.4190 443.605 16.626  444.337 19.104  441.321 33.752  287.546 6.2273 284.288 11.128 3.258423       12.75181 
1 1 1 1 6  28  o 133.067 4.2306 94.798  6.0062  93.808  7.3675  96.760  10.371  132.246 5.2217 133.771 7.2942 -1.525055      8.970586 
1 1 1 1 6  29  o 82.744  4.0602 36.650  3.5843  31.145  4.2893  49.393  6.5254  75.998  5.3236 95.595  6.4355 -19.59666      8.352068 
1 1 1 1 6  30  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?        
1 1 1 1 6  31  o 57.078  8.6524 18.075  5.1039  0.0000  0.0000  18.075  5.1039  ?       ?      57.078  8.6524 0.000000       8.652449 
1 1 1 1 6  32  o 110.044 7.4266 65.880  8.6683  0.0000  0.0000  65.880  8.6683  ?       ?      110.044 7.4266 0.000000       7.426639 
1 1 1 1 6  33  o 78.566  5.6011 33.430  4.6642  40.545  7.1099  28.054  6.1799  85.984  7.8363 71.275  8.2811 14.70903       11.40106 
1 1 1 1 6  34  o 55.677  6.5479 17.034  3.8153  22.505  5.7113  12.625  5.1271  63.491  8.6571 46.778  10.527 16.71302       13.62980 
1 1 1 1 6  35  o 72.327  6.0151 28.580  4.5995  17.411  6.5299  39.578  6.4798  54.483  11.590 84.782  7.2328 -30.29874      13.66161 
1 1 1 1 6  36  o 134.326 5.9007 98.281  8.4564  102.854 12.186  94.033  11.745  135.719 8.4578 129.695 8.5354 6.024246       12.01616 
1 1 1 1 6  37  o 105.971 4.0965 60.653  4.6315  63.508  5.3888  52.583  9.0603  108.238 4.6665 96.130  8.9363 12.10757       10.08135 
1 1 1 1 6  38  o 56.152  4.5610 17.238  2.7088  20.557  3.1385  7.5482  5.3633  61.260  4.8415 35.669  11.959 25.59063       12.90154 
1 1 1 1 6  39  o 40.416  5.5299 9.1400  2.3219  10.404  2.6676  5.1889  4.7163  43.006  5.9754 30.724  11.149 12.28253       12.64974 
1 1 1 1 6  40  o 13.111  5.9751 -1.0321 1.8454  -2.9603 2.2165  3.3230  3.3312  12.264  5.8817 25.436  9.3489 -13.17242      11.04522 
1 1 1 1 6  41  o 37.325  5.7166 7.8935  2.2040  9.7181  2.6120  3.3831  4.1067  41.334  6.1068 26.504  10.237 14.83012       11.91975 
1 1 1 1 6  42  o 49.329  13.380 16.811  7.2200  17.422  9.9934  16.144  10.443  47.484  16.320 45.640  16.586 1.843208       23.26871 
1 1 1 1 6  43  o 28.226  9.2930 4.8269  3.2426  5.4815  4.5952  4.1775  4.5763  30.177  10.997 27.933  10.801 2.244398       15.41424 
1 1 1 1 7  -42 o 47.835  4.6455 12.713  2.3409  11.052  7.1269  12.914  2.4785  39.577  13.772 48.110  4.8969 -8.532822      14.61624 
1 1 1 1 7  -41 o 70.443  3.8886 27.093  2.9112  31.691  8.0432  26.400  3.1229  71.050  10.963 69.384  4.2390 1.665916       11.75437 
1 1 1 1 7  -40 o 33.731  5.9867 6.5052  2.0756  16.191  6.3669  5.3536  2.1955  49.879  12.090 30.226  6.9529 19.65317       13.94687 
1 1 1 1 7  -39 o 35.415  5.8533 7.1137  2.1343  10.157  5.5658  6.5890  2.3110  39.815  12.062 33.783  6.6486 6.032482       13.77275 
1 1 1 1 7  -38 o 49.029  4.4502 13.180  2.3025  12.842  5.9151  13.241  2.4997  45.026  12.068 49.022  4.8427 -3.996029      13.00338 
1 1 1 1 7  -37 o 52.852  4.7367 15.302  2.6426  0.0000  0.0000  15.302  2.6426  ?       ?      52.852  4.7367 0.000000       4.736719 
1 1 1 1 7  -36 o 62.420  4.7069 21.227  3.1115  0.0000  0.0000  21.227  3.1115  ?       ?      62.420  4.7069 0.000000       4.706870 
1 1 1 1 7  -35 o 201.574 5.9302 221.168 12.754  0.0000  0.0000  221.168 12.754  ?       ?      201.574 5.9302 0.000000       5.930234 
1 1 1 1 7  -34 o 104.765 4.0008 58.986  4.4719  65.153  9.2433  57.102  5.1097  108.623 8.0329 102.943 4.6523 5.679337       9.282879 
1 1 1 1 7  -33 o 139.604 5.2108 105.047 7.7612  108.299 12.977  103.235 9.6841  140.210 8.7181 137.974 6.5787 2.235992       10.92173 
1 1 1 1 7  -32 o 80.604  5.6765 35.186  4.8504  32.767  7.3650  37.038  6.4456  76.843  9.1643 82.281  7.4222 -5.438713      11.79297 
1 1 1 1 7  -31 o 147.583 5.8197 117.279 9.1635  106.906 13.818  125.422 12.243  139.601 9.3315 152.140 7.5423 -12.53911      11.99853 
1 1 1 1 7  -30 f 35.433  8.9008 7.0904  3.3604  6.3370  4.8814  7.7691  4.6330  34.578  11.403 37.260  10.938 -2.681858      15.80065 
1 1 1 1 7  -29 o 197.853 9.5453 213.103 20.149  213.103 20.149  0.0000  0.0000  197.853 9.5453 ?       ?      0.000000       9.545318 
1 1 1 1 7  -28 o 154.289 8.5981 129.373 14.097  129.373 14.097  0.0000  0.0000  154.289 8.5981 ?       ?      0.000000       8.598117 
1 1 1 1 7  -27 o 142.837 8.4103 110.772 12.760  110.772 12.760  0.0000  0.0000  142.837 8.4103 ?       ?      0.000000       8.410251 
1 1 1 1 7  -26 f 193.670 6.2755 201.612 12.967  196.359 19.081  206.120 17.676  190.238 9.4010 195.213 8.4869 -4.975082      12.66516 
1 1 1 1 7  -25 o 78.184  5.5455 32.952  4.5957  32.446  6.7053  33.401  6.3113  77.085  8.2830 78.353  7.6474 -1.268303      11.27347 
1 1 1 1 7  -24 f 234.902 5.2490 295.716 13.155  267.097 16.005  355.297 23.094  222.915 6.7297 256.546 8.4374 -33.63013      10.79254 
1 1 1 1 7  -23 o 142.848 5.4865 109.361 8.3617  120.381 12.477  100.377 11.266  149.308 7.8603 136.321 7.7782 12.98734       11.05825 
1 1 1 1 7  -22 o 112.035 3.6436 67.084  4.3553  66.511  5.1272  68.569  8.2538  111.514 4.3095 112.790 6.8921 -1.275528      8.128467 
1 1 1 1 7  -21 o 325.558 6.4797 568.439 22.506  555.675 27.348  595.225 39.618  321.440 7.9744 331.379 11.206 -9.938812      13.75365 
1 1 1 1 7  -20 o 127.300 3.7275 86.586  5.0625  81.705  5.9889  98.804  9.4755  123.613 4.5411 135.761 6.5419 -12.14817      7.963539 
1 1 1 1 7  -19 o 90.413  2.9844 43.646  2.8788  40.908  4.0203  46.528  4.1241  87.489  4.3071 93.311  4.1426 -5.822678      5.975938 
1 1 1 1 7  -18 o 117.419 3.1959 73.614  4.0036  72.301  5.6588  74.929  5.6651  116.315 4.5600 118.413 4.4842 -2.098122      6.395431 
1 1 1 1 7  -17 o 51.015  4.9523 14.039  2.6615  0.0000  0.0000  14.039  2.6615  ?       ?      51.015  4.9523 0.000000       4.952258 
1 1 1 1 7  -16 o 230.457 6.2718 284.019 15.421  0.0000  0.0000  284.019 15.421  ?       ?      230.457 6.2718 0.000000       6.271793 
1 1 1 1 7  -15 o 227.595 6.1291 276.890 14.883  0.0000  0.0000  276.890 14.883  ?       ?      227.595 6.1291 0.000000       6.129134 
1 1 1 1 7  -14 o 569.188 10.861 1738.05 65.957  1732.88 115.365 1740.56 80.392  564.997 19.138 568.817 13.247 -3.819397      23.27558 
1 1 1 1 7  -13 o 316.591 6.5448 535.672 22.106  572.183 39.493  519.012 26.677  326.598 11.334 311.484 8.0276 15.11429       13.88888 
1 1 1 1 7  -12 o 112.780 3.6176 67.887  4.3529  72.589  8.6409  66.288  5.0389  116.329 6.9947 111.433 4.2384 4.895699       8.178608 
1 1 1 1 7  -11 o 229.951 6.6276 282.531 16.260  285.906 23.206  279.276 22.790  231.132 9.4104 228.441 9.3507 2.691010       13.26614 
1 1 1 1 7  -10 o 325.253 6.6369 565.193 23.031  572.907 40.948  561.623 27.854  326.937 11.739 324.108 8.0552 2.829376       14.23722 
1 1 1 1 7  -9  o 301.950 6.2924 487.009 20.271  475.414 36.130  492.336 24.489  297.890 11.368 303.508 7.5625 -5.618011      13.65376 
1 1 1 1 7  -8  o 586.594 11.090 1843.00 69.404  2004.24 121.268 1764.45 84.636  609.476 18.649 573.316 13.837 36.15985       23.22195 
1 1 1 1 7  -7  o 415.401 10.366 923.771 45.943  886.885 66.234  957.977 63.783  406.183 15.284 422.379 14.154 -16.19543      20.83106 
1 1 1 1 7  -6  o 485.923 11.552 1265.22 59.891  1312.31 85.972  1220.82 83.480  493.792 16.319 476.240 16.430 17.55212       23.15688 
1 1 1 1 7  -5  o 782.837 18.751 3309.07 156.614 3269.78 222.718 3347.51 220.275 773.188 26.999 782.766 26.376 -9.577820      37.74422 
1 1 1 1 7  -4  o 85.749  3.8852 39.245  3.5544  42.778  6.1638  37.485  4.3507  89.244  6.5187 83.648  4.8964 5.596230       8.152775 
1 1 1 1 7  -3  f 625.966 10.422 2098.63 69.604  2073.01 98.561  2124.12 98.309  620.846 14.880 628.528 14.660 -7.682068      20.88857 
1 1 1 1 7  -2  o 182.291 3.7088 177.358 7.2132  177.750 10.313  176.984 10.093  182.442 5.2983 182.053 5.1961 0.3899384      7.420990 
1 1 1 1 7  -1  o 283.619 5.1802 429.555 15.675  435.384 22.292  423.854 22.046  285.388 7.3214 281.582 7.3382 3.805450       10.36590 
1 1 1 1 7  0   o 382.533 6.5931 781.945 26.908  771.636 38.176  792.122 37.933  379.664 9.4247 384.697 9.2421 -5.032532      13.20002 
1 1 1 1 7  1   o 229.411 4.3802 280.963 10.721  266.560 15.257  295.012 15.069  223.359 6.4023 234.999 6.0101 -11.64041      8.781291 
1 1 1 1 7  2   o 175.155 3.6335 163.742 6.7901  158.233 9.6852  169.066 9.5222  172.136 5.2737 177.940 5.0158 -5.804077      7.278028 
1 1 1 1 7  3   o 633.393 10.802 2149.36 72.993  2143.68 103.355 2155.01 103.102 631.176 15.348 632.870 15.270 -1.694336      21.65009 
1 1 1 1 7  4   o 477.280 8.1491 1218.06 41.496  1207.30 58.802  1228.75 58.567  474.586 11.613 478.813 11.465 -4.227203      16.31887 
1 1 1 1 7  5   o 109.440 3.1305 63.913  3.6552  61.764  6.1507  65.087  4.5448  107.548 5.3604 110.430 3.8574 -2.881767      6.604036 
1 1 1 1 7  6   o 339.100 5.9478 614.135 21.518  609.234 30.547  618.962 30.317  337.538 8.4826 340.235 8.3518 -2.696777      11.90404 
1 1 1 1 7  7   o 428.748 8.5761 982.991 39.230  970.339 48.228  1007.73 67.443  425.706 10.619 433.118 14.595 -7.412537      18.04909 
1 1 1 1 7  8   o 114.049 2.8652 69.406  3.4864  74.320  4.9998  64.755  4.8640  118.003 3.9713 110.146 4.1391 7.857414       5.736135 
1 1 1 1 7  9   o 440.115 8.7530 1035.94 41.100  983.720 72.102  1061.07 50.023  427.651 15.803 445.168 10.532 -17.51678      18.99101 
1 1 1 1 7  10  o 318.277 6.4691 541.169 21.967  571.456 37.668  525.560 27.042  326.641 10.809 313.527 8.0842 13.11365       13.49757 
1 1 1 1 7  11  o 406.324 8.1269 882.859 35.231  931.588 43.486  789.788 60.099  417.163 9.7706 383.260 14.698 33.90265       17.64903 
1 1 1 1 7  12  o 110.068 2.9797 64.650  3.4991  72.517  5.2885  58.525  4.6667  116.551 4.2529 104.706 4.1775 11.84484       5.961452 
1 1 1 1 7  13  o 359.982 6.4210 692.520 24.661  700.307 35.378  685.159 34.395  361.665 9.1686 357.754 9.0112 3.910736       12.85552 
1 1 1 1 7  14  o 100.170 2.9394 53.549  3.1414  50.920  4.7548  55.585  4.1847  97.651  4.5639 102.042 3.8438 -4.390457      5.966894 
1 1 1 1 7  15  o 417.730 7.3786 933.619 32.885  933.390 47.398  933.831 45.663  417.012 10.653 417.204 10.259 -0.1915283     14.78965 
1 1 1 1 7  16  o 324.829 5.8496 564.076 20.273  585.455 29.558  545.086 27.857  330.554 8.3811 318.987 8.1854 11.56772       11.71513 
1 1 1 1 7  17  o 278.232 5.1884 413.785 15.402  412.540 22.646  414.857 21.008  277.489 7.6495 278.354 7.0740 -0.8650513     10.41898 
1 1 1 1 7  18  o 87.792  2.9565 41.147  2.7693  39.917  4.6444  41.825  3.4496  86.259  5.0689 88.495  3.6536 -2.236320      6.248357 
1 1 1 1 7  19  o 417.701 7.3647 935.818 32.821  930.126 47.268  941.118 45.607  415.191 10.671 417.828 10.231 -2.637390      14.78293 
1 1 1 1 7  20  o 81.140  2.9686 35.156  2.5698  35.709  4.2157  34.830  3.2418  81.562  4.8668 80.737  3.7635 0.8246307      6.152216 
1 1 1 1 7  21  o 226.589 4.4734 274.590 10.814  280.001 16.016  270.056 14.661  228.472 6.5707 224.460 6.1220 4.012253       8.980684 
1 1 1 1 7  22  o 81.247  3.0547 35.260  2.6479  41.097  4.3182  31.743  3.3520  87.517  4.6413 76.940  4.0983 10.57762       6.191758 
1 1 1 1 7  23  o 166.895 4.5045 149.053 8.0207  152.109 10.041  143.665 13.333  168.455 5.5868 163.369 7.6492 5.085876       9.472186 
1 1 1 1 7  24  o 57.920  3.2425 17.983  1.9956  19.163  2.2306  13.253  4.4673  59.770  3.5134 48.784  8.9114 10.98655       9.579029 
1 1 1 1 7  25  o 117.097 3.8066 73.337  4.7556  73.576  5.7077  72.795  8.5999  117.221 4.5639 116.102 6.9751 1.119087       8.335540 
1 1 1 1 7  26  o 130.351 4.4834 90.993  6.2351  88.374  8.0679  94.877  9.8250  128.280 5.8949 132.562 6.9713 -4.282104      9.129578 
1 1 1 1 7  27  o 86.558  3.4851 40.067  3.2184  38.930  3.7128  43.503  6.4555  85.282  4.0805 89.633  6.8013 -4.351044      7.931458 
1 1 1 1 7  28  f 27.863  5.1595 4.2964  1.4773  4.0242  1.6308  5.5417  3.4880  26.854  5.8570 31.752  9.5327 -4.897947      11.18823 
1 1 1 1 7  29  o 45.426  3.7129 11.115  1.7837  11.849  1.9764  7.8897  4.1411  46.879  3.9896 37.404  10.128 9.474907       10.88549 
1 1 1 1 7  30  o 190.907 4.8350 195.534 9.8478  195.534 9.8478  0.0000  0.0000  190.907 4.8350 ?       ?      0.000000       4.834988 
1 1 1 1 7  31  o 58.455  4.2237 18.412  2.6165  19.270  3.1168  16.366  4.8150  59.701  4.9376 54.208  8.6137 5.493217       9.928561 
1 1 1 1 7  32  o 60.688  6.1359 20.080  3.9183  24.845  6.2644  17.018  5.0220  66.821  9.0173 55.157  8.8320 11.66381       12.62206 
1 1 1 1 7  33  o 47.685  4.8562 12.362  2.4361  13.376  2.9197  10.041  4.4194  49.466  5.6328 41.786  10.039 7.679878       11.51095 
1 1 1 1 7  34  o 99.292  4.6677 53.126  4.9447  59.671  6.2871  42.513  8.0061  104.843 5.6414 87.356  8.7062 17.48777       10.37417 
1 1 1 1 7  35  o 104.158 4.3640 58.512  4.8496  56.828  5.2775  67.649  12.294  102.524 4.8248 108.611 10.751 -6.086830      11.78413 
1 1 1 1 7  36  o 20.199  7.7959 1.5769  2.3805  1.4475  2.4560  3.5877  9.6803  20.106  7.8742 35.441  14.952 -15.33472      16.89854 
1 1 1 1 7  37  o 65.954  4.7644 23.773  3.3300  23.387  3.5877  26.171  8.9474  65.267  5.1953 64.379  13.460 0.8881454      14.42758 
1 1 1 1 7  38  o 57.625  4.7043 18.221  2.8670  16.779  3.2003  24.084  6.4514  54.989  5.5300 63.639  9.8175 -8.650867      11.26786 
1 1 1 1 7  39  o 67.939  6.7356 26.113  4.8179  20.723  6.3333  33.516  7.4228  58.088  10.610 75.086  9.4769 -16.99804      14.22640 
1 1 1 1 7  40  o 89.248  4.6174 43.734  4.3816  43.734  4.3816  0.0000  0.0000  89.248  4.6174 ?       ?      0.000000       4.617419 
1 1 1 1 7  41  o 24.356  7.8298 3.4135  2.3090  3.4135  2.3090  0.0000  0.0000  24.356  7.8298 ?       ?      0.000000       7.829782 
1 1 1 1 7  42  o 62.553  10.625 24.795  6.8371  24.795  6.8371  0.0000  0.0000  62.553  10.625 ?       ?      0.000000       10.62465 
1 1 1 1 8  -42 o 37.684  7.5329 8.5319  2.9227  17.094  7.0383  6.7479  3.2128  48.791  13.201 32.791  8.9384 15.99986       15.94217 
1 1 1 1 8  -41 o 13.191  6.0382 -1.1090 1.9117  -1.1464 5.0659  -1.1028 2.0644  22.104  10.005 13.812  6.3043 8.292261       11.82580 
1 1 1 1 8  -40 o 61.475  4.4870 20.808  2.9226  18.400  7.6522  21.219  3.1623  51.583  13.681 61.934  4.8238 -10.35110      14.50613 
1 1 1 1 8  -39 o 37.015  5.8854 7.7870  2.2464  11.391  4.8152  6.7843  2.5398  42.531  10.639 34.007  7.2230 8.523174       12.85891 
1 1 1 1 8  -38 o 56.747  4.4858 17.672  2.6937  20.053  6.4071  17.161  2.9689  56.915  10.949 55.709  5.0500 1.206226       12.05743 
1 1 1 1 8  -37 f 29.413  6.6786 4.9964  2.0480  4.6289  4.6287  5.0858  2.2837  29.733  11.004 29.545  7.2897 0.1885509      13.19953 
1 1 1 1 8  -36 o 46.257  4.6753 11.736  2.2757  13.518  5.1092  11.295  2.5417  47.451  10.381 45.171  5.3798 2.280075       11.69218 
1 1 1 1 8  -35 o 113.357 4.5307 69.535  5.4795  0.0000  0.0000  69.535  5.4795  ?       ?      113.357 4.5307 0.000000       4.530694 
1 1 1 1 8  -34 o 82.883  3.9346 36.971  3.4793  31.814  7.5459  38.363  3.9210  74.723  9.6937 84.232  4.3782 -9.509026      10.63654 
1 1 1 1 8  -33 o 61.147  4.5305 20.242  2.9346  14.801  6.0858  21.890  3.3498  50.226  11.592 63.506  4.9840 -13.28075      12.61833 
1 1 1 1 8  -32 o 43.176  6.5732 10.327  2.9324  0.0000  0.0000  10.327  2.9324  ?       ?      43.176  6.5732 0.000000       6.573228 
1 1 1 1 8  -31 o 160.584 5.2174 138.777 8.9389  0.0000  0.0000  138.777 8.9389  ?       ?      160.584 5.2174 0.000000       5.217426 
1 1 1 1 8  -30 o 201.706 6.4711 219.586 13.926  232.031 20.678  209.258 18.838  206.014 9.4079 195.837 9.0161 10.17712       13.03067 
1 1 1 1 8  -29 o 67.558  4.4942 24.577  3.2208  23.800  6.5699  24.822  3.6954  65.369  9.7157 67.798  5.1472 -2.429512      10.99493 
1 1 1 1 8  -28 o 89.081  3.9571 42.483  3.7608  47.691  8.0303  41.020  4.2565  93.509  8.1302 87.361  4.5827 6.147537       9.332790 
1 1 1 1 8  -27 o 131.189 4.1447 92.154  5.8012  86.990  11.545  93.898  6.7097  126.401 8.6124 132.347 4.7519 -5.946114      9.836350 
1 1 1 1 8  -26 o 199.355 4.4160 212.868 9.3925  222.003 17.847  209.368 11.046  202.567 8.2582 197.546 5.2409 5.020325       9.780806 
1 1 1 1 8  -25 o 107.841 3.9197 62.228  4.5098  68.863  9.1068  60.072  5.1910  112.721 7.6172 105.896 4.5946 6.824913       8.895611 
1 1 1 1 8  -24 o 201.240 4.0829 216.709 8.7661  207.498 10.354  240.024 16.473  196.777 4.9317 211.066 7.3154 -14.28885      8.822542 
1 1 1 1 8  -23 o 92.318  3.3081 45.551  3.2583  42.562  4.0393  51.118  5.5128  89.183  4.2452 97.506  5.3193 -8.322990      6.805701 
1 1 1 1 8  -22 o 299.826 5.3925 481.804 17.250  451.406 24.454  511.909 24.336  289.432 7.9193 308.417 7.3959 -18.98471      10.83579 
1 1 1 1 8  -21 o 251.602 5.4432 339.182 14.612  329.748 17.695  359.404 25.906  247.800 6.6929 257.869 9.4163 -10.06898      11.55256 
1 1 1 1 8  -20 o 111.885 3.7388 66.906  4.4630  65.964  5.2814  69.260  8.3467  111.050 4.4576 113.366 6.9343 -2.315491      8.243447 
1 1 1 1 8  -19 o 43.016  4.3614 9.9953  1.9740  9.0743  2.2260  13.386  4.2710  40.845  5.2280 49.201  8.4404 -8.355537      9.928346 
1 1 1 1 8  -18 o 195.427 6.2207 204.610 12.970  215.753 18.987  194.861 17.760  200.232 8.8879 190.317 8.7465 9.915176       12.46982 
1 1 1 1 8  -17 o 29.390  10.161 4.2055  3.8770  0.0000  0.0000  4.2055  3.8770  ?       ?      29.390  10.161 0.000000       10.16131 
1 1 1 1 8  -16 o 75.027  3.9200 30.149  3.1270  34.405  7.0044  29.090  3.4945  79.641  8.3686 73.648  4.4685 5.992325       9.486896 
1 1 1 1 8  -15 o 155.020 5.1135 128.440 8.4573  129.163 13.571  127.981 10.814  155.003 8.2358 154.647 6.5542 0.3561554      10.52549 
1 1 1 1 8  -14 o 300.742 6.3089 483.709 20.243  504.790 36.480  474.330 24.333  306.401 11.159 297.633 7.6628 8.767731       13.53701 
1 1 1 1 8  -13 o 280.983 6.0339 422.032 18.089  414.085 32.588  425.571 21.746  277.663 11.001 282.032 7.2270 -4.369690      13.16225 
1 1 1 1 8  -12 o 303.798 7.6387 493.787 24.759  0.0000  0.0000  493.787 24.759  ?       ?      303.798 7.6387 0.000000       7.638689 
1 1 1 1 8  -11 o 320.855 11.866 552.731 40.621  0.0000  0.0000  552.731 40.621  ?       ?      320.855 11.866 0.000000       11.86643 
1 1 1 1 8  -10 o 147.918 4.7426 116.830 7.4845  0.0000  0.0000  116.830 7.4845  ?       ?      147.918 4.7426 0.000000       4.742583 
1 1 1 1 8  -9  o 251.841 5.5618 338.754 14.944  360.942 27.151  329.111 17.899  259.622 9.8022 248.158 6.7605 11.46368       11.90745 
1 1 1 1 8  -8  o 83.268  3.6223 37.006  3.2180  39.141  7.2897  36.489  3.5864  85.168  8.1208 82.680  4.0657 2.488678       9.081712 
1 1 1 1 8  -7  o 259.167 5.3717 358.676 14.853  423.930 27.002  330.365 17.785  281.495 8.9908 248.656 6.7041 32.83809       11.21515 
1 1 1 1 8  -6  o 218.100 4.8947 253.962 11.390  269.273 20.864  247.463 13.594  224.376 8.7158 215.250 5.9193 9.125961       10.53576 
1 1 1 1 8  -5  o 266.987 5.7546 380.683 16.392  368.234 29.408  386.293 19.743  262.241 10.511 268.882 6.8822 -6.641388      12.56374 
1 1 1 1 8  -4  o 241.244 4.5300 310.676 11.659  312.091 16.625  309.306 16.356  241.708 6.4469 240.631 6.3710 1.077011       9.063721 
1 1 1 1 8  -3  o 386.945 6.8015 799.956 28.079  804.745 39.847  795.231 39.574  387.800 9.6307 385.502 9.6219 2.298248       13.61362 
1 1 1 1 8  -2  o 329.713 5.7510 580.560 20.230  609.593 28.744  552.063 28.477  337.684 7.9785 321.327 8.3067 16.35788       11.51771 
1 1 1 1 8  -1  o 829.912 15.898 3705.24 140.771 3779.29 172.733 3558.78 242.911 836.475 19.355 806.089 28.245 30.38623       34.24026 
1 1 1 1 8  0   o 548.868 10.820 1613.36 63.361  1602.19 77.902  1635.19 108.906 546.404 13.363 550.489 18.543 -4.084534      22.85635 
1 1 1 1 8  1   f 97.454  3.2244 50.681  3.3525  52.590  4.3486  47.884  5.2639  99.262  4.1062 94.555  5.2383 4.706238       6.655901 
1 1 1 1 8  2   o 188.665 4.3685 190.000 8.7931  194.832 11.019  181.530 14.589  191.017 5.4071 184.301 7.4197 6.715851       9.180899 
1 1 1 1 8  3   o 406.080 7.0542 881.133 30.562  839.235 43.335  922.595 43.109  395.941 10.258 415.212 9.7313 -19.27155      14.13982 
1 1 1 1 8  4   o 126.300 3.4675 85.129  4.6724  86.286  7.8341  84.491  5.8211  127.110 5.7768 125.811 4.3367 1.298653       7.223481 
1 1 1 1 8  5   o 255.108 4.7274 347.435 12.867  330.909 18.285  363.644 18.109  248.861 6.8867 260.903 6.5056 -12.04155      9.473638 
1 1 1 1 8  6   o 144.132 3.1891 110.859 4.9041  110.213 6.9907  111.485 6.8814  143.685 4.5602 144.514 4.4631 -0.8294373     6.380851 
1 1 1 1 8  7   o 562.331 9.4395 1692.26 56.633  1716.08 80.231  1668.59 79.951  565.388 13.301 557.472 13.442 7.915771       18.91045 
1 1 1 1 8  8   o 180.027 3.5929 172.973 6.9008  169.328 9.8375  176.505 9.6828  178.073 5.1780 181.814 4.9917 -3.741165      7.192300 
1 1 1 1 8  9   o 519.896 10.103 1447.74 56.039  1496.57 98.106  1424.10 68.274  526.472 17.466 515.099 12.423 11.37329       21.43363 
1 1 1 1 8  10  o 352.334 6.1273 663.285 23.033  697.801 32.727  629.410 32.422  361.119 8.4944 342.919 8.8619 18.19949       12.27547 
1 1 1 1 8  11  o 261.704 5.4769 365.860 15.292  364.583 18.798  368.359 26.295  261.154 6.7466 262.246 9.3980 -1.091644      11.56894 
1 1 1 1 8  12  o 282.706 4.5770 426.798 13.805  449.548 18.167  395.709 21.237  290.044 5.8709 271.992 7.3184 18.05249       9.382226 
1 1 1 1 8  13  o 234.037 3.9884 292.451 9.9588  299.807 13.168  282.622 15.222  236.887 5.2103 229.924 6.2051 6.963089       8.102528 
1 1 1 1 8  14  f 432.975 6.7852 1002.99 31.344  996.055 40.805  1012.96 48.954  431.029 8.8732 434.218 10.567 -3.188660      13.79836 
1 1 1 1 8  15  o 170.385 3.2916 154.990 5.9837  157.393 8.0184  151.971 8.9888  171.648 4.3785 168.630 4.9962 3.017792       6.643324 
1 1 1 1 8  16  o 132.035 3.1235 93.075  4.4000  96.841  6.3638  89.626  6.0904  134.623 4.4307 129.512 4.4077 5.111267       6.249685 
1 1 1 1 8  17  o 203.587 4.0242 221.453 8.7409  230.116 12.806  213.896 11.960  207.356 5.7885 199.935 5.6070 7.421127       8.058926 
1 1 1 1 8  18  o 100.996 2.9390 54.465  3.1669  50.754  4.7856  57.357  4.2242  97.426  4.6040 103.608 3.8214 -6.182098      5.983281 
1 1 1 1 8  19  o 100.142 2.9066 53.553  3.1054  49.539  4.6635  56.751  4.1626  96.244  4.5417 103.051 3.7860 -6.807465      5.912770 
1 1 1 1 8  20  o 60.971  2.8962 19.853  1.8840  23.707  3.0097  17.370  2.4158  66.446  4.2681 56.861  4.0079 9.585136       5.854918 
1 1 1 1 8  21  o 252.939 4.8027 342.464 12.961  350.880 18.462  334.285 18.199  255.598 6.7701 249.463 6.8378 6.134155       9.622366 
1 1 1 1 8  22  o 101.029 2.8196 54.519  3.0392  49.770  4.3208  59.169  4.2756  96.454  4.1987 105.194 3.8096 -8.740639      5.669455 
1 1 1 1 8  23  o 287.390 5.2743 442.734 16.172  425.044 22.887  460.374 22.854  280.846 7.6382 292.404 7.3260 -11.55719      10.58358 
1 1 1 1 8  24  f 308.462 6.4941 511.575 21.372  520.703 26.218  493.498 36.896  310.614 7.9115 300.457 11.510 10.15704       13.96684 
1 1 1 1 8  25  o 35.015  4.5305 6.6753  1.6528  6.9540  1.8026  5.2044  4.1414  35.698  4.8591 31.644  10.506 4.053520       11.57551 
1 1 1 1 8  26  o 133.637 3.5905 95.524  5.1193  93.851  5.8476  101.010 10.592  132.404 4.1395 136.662 7.2911 -4.258606      8.384235 
1 1 1 1 8  27  o 183.808 4.8185 181.141 9.4493  181.141 9.4493  0.0000  0.0000  183.808 4.8185 ?       ?      0.000000       4.818503 
1 1 1 1 8  28  o 105.865 5.2527 60.164  5.9328  60.164  5.9328  0.0000  0.0000  105.865 5.2527 ?       ?      0.000000       5.252677 
1 1 1 1 8  29  o 153.363 5.3070 126.351 8.6835  126.351 8.6835  0.0000  0.0000  153.363 5.3070 ?       ?      0.000000       5.307001 
1 1 1 1 8  30  o 58.533  3.9715 18.441  2.4655  18.441  2.4655  0.0000  0.0000  58.533  3.9715 ?       ?      0.000000       3.971453 
1 1 1 1 8  31  o 186.476 5.0278 187.021 10.003  187.021 10.003  0.0000  0.0000  186.476 5.0278 ?       ?      0.000000       5.027801 
1 1 1 1 8  32  o 122.559 4.1162 80.650  5.3823  80.650  5.3823  0.0000  0.0000  122.559 4.1162 ?       ?      0.000000       4.116184 
1 1 1 1 8  33  o 61.372  5.5127 20.531  3.5711  20.531  3.5711  0.0000  0.0000  61.372  5.5127 ?       ?      0.000000       5.512715 
1 1 1 1 8  34  o 55.990  5.4771 17.163  3.2299  17.163  3.2299  0.0000  0.0000  55.990  5.4771 ?       ?      0.000000       5.477081 
1 1 1 1 8  35  o 122.778 4.2984 81.458  5.6306  85.401  6.6151  71.089  10.727  125.457 4.9422 111.959 9.0583 13.49786       10.31887 
1 1 1 1 8  36  o 113.533 4.1435 69.760  5.0190  68.198  5.7876  74.499  10.079  111.961 4.8451 114.634 8.2974 -2.673935      9.608438 
1 1 1 1 8  37  o 25.708  10.279 2.5245  4.2668  4.5007  5.2550  -1.2990 7.3096  30.237  11.606 26.920  12.117 3.317083       16.77832 
1 1 1 1 8  38  o 72.082  4.7571 28.543  3.6379  28.431  3.8480  29.482  11.163  71.807  5.0549 64.210  16.274 7.597862       17.04054 
1 1 1 1 8  39  o 27.333  7.5642 4.4088  2.2806  4.4899  2.3574  3.2256  9.0060  27.560  7.7132 32.405  14.059 -4.844755      16.03591 
1 1 1 1 8  40  o 93.024  4.7539 47.681  4.7024  49.642  5.5158  42.467  8.9968  94.417  5.4994 83.024  10.384 11.39332       11.75032 
1 1 1 1 8  41  o 19.943  7.9354 1.5102  2.5309  -0.5108 2.8208  9.8549  5.7319  17.267  7.6660 38.240  12.341 -20.97309      14.52805 
1 1 1 1 8  42  o 17.791  6.7899 1.4021  1.7923  1.3183  2.0929  1.6324  3.4709  18.340  7.2419 22.012  9.0941 -3.671387      11.62530 
1 1 1 1 9  -41 o 25.061  8.0633 3.7277  2.4484  9.7438  10.820  3.4030  2.5136  37.412  15.797 24.231  8.1866 13.18115       17.79218 
1 1 1 1 9  -40 o 33.628  6.5681 6.6031  2.2720  6.5179  15.872  6.6049  2.2956  38.128  17.433 33.605  6.6384 4.523232       18.65448 
1 1 1 1 9  -39 o 55.379  5.8194 17.271  3.3869  13.261  6.6039  18.702  3.9453  44.075  13.091 57.244  6.5795 -13.16904      14.65119 
1 1 1 1 9  -38 o 44.565  7.2086 11.515  3.3104  1.1242  5.7116  16.771  4.0623  25.990  11.236 53.929  7.2434 -27.93902      13.36842 
1 1 1 1 9  -37 o 94.718  4.8709 49.275  4.9057  55.828  8.7612  46.283  5.9209  98.096  8.4538 91.029  6.1322 7.066940       10.44369 
1 1 1 1 9  -36 o 62.322  4.4744 21.237  2.9553  21.325  6.4481  21.214  3.3251  59.370  10.567 62.077  5.0647 -2.707005      11.71816 
1 1 1 1 9  -35 o 72.415  4.1513 28.474  3.1940  24.931  6.7578  29.494  3.6243  65.047  10.062 73.544  4.6429 -8.496948      11.08191 
1 1 1 1 9  -34 o 117.692 4.9167 75.160  6.1737  82.500  10.704  71.501  7.5575  121.163 8.3307 114.053 6.2344 7.109978       10.40518 
1 1 1 1 9  -33 o 62.934  4.3332 21.457  2.8918  14.757  6.2263  23.300  3.2653  49.679  11.903 65.506  4.7036 -15.82635      12.79869 
1 1 1 1 9  -32 o 130.033 4.0871 90.914  5.6701  114.732 11.774  83.722  6.4698  144.469 7.6661 124.579 4.8677 19.88953       9.080929 
1 1 1 1 9  -31 o 78.009  4.0761 32.763  3.3806  28.779  7.1458  33.912  3.8372  71.594  9.5967 79.279  4.5558 -7.685020      10.62321 
1 1 1 1 9  -30 o 30.871  7.4282 5.3811  2.4169  9.0052  4.8564  4.1880  2.7865  39.673  11.059 27.683  8.5626 11.98959       13.98650 
1 1 1 1 9  -29 o 58.101  3.7893 18.159  2.3361  16.632  3.5564  19.318  3.0982  55.205  6.1424 59.772  4.9013 -4.567535      7.858237 
1 1 1 1 9  -28 f 84.379  3.3959 38.094  3.0571  25.005  4.0937  54.597  4.5967  67.947  5.6997 100.928 4.2688 -32.98171      7.121091 
1 1 1 1 9  -27 o 136.051 3.5205 99.032  5.1102  75.221  7.1418  124.012 7.3151  118.298 5.6585 152.104 4.5077 -33.80581      7.234533 
1 1 1 1 9  -26 o 109.787 3.5490 64.479  4.1571  51.936  6.2796  74.265  5.5464  98.091  6.0296 117.733 4.4156 -19.64228      7.473536 
1 1 1 1 9  -25 o 17.330  5.7355 1.5330  1.2346  1.3480  1.3868  2.2394  2.7102  17.065  6.0636 22.844  8.4270 -5.779446      10.38182 
1 1 1 1 9  -24 o 195.182 3.7110 203.800 7.7278  188.766 10.134  224.691 11.946  187.617 5.0627 204.602 5.4724 -16.98541      7.455070 
1 1 1 1 9  -23 o 131.042 3.2989 91.799  4.6122  88.263  6.5280  95.324  6.5174  128.346 4.7673 133.403 4.5791 -5.057632      6.610255 
1 1 1 1 9  -22 o 163.208 3.6837 142.449 6.4143  133.511 9.0801  151.353 9.0623  157.781 5.3940 168.047 5.0545 -10.26649      7.392157 
1 1 1 1 9  -21 o 293.628 5.4718 462.290 17.142  443.795 24.408  480.290 24.079  286.871 7.9749 298.597 7.5585 -11.72656      10.98769 
1 1 1 1 9  -20 o 133.355 3.3360 95.035  4.7463  90.844  6.8261  98.959  6.6041  130.246 4.9123 135.976 4.5522 -5.730011      6.697252 
1 1 1 1 9  -19 o 310.504 8.0827 519.267 26.776  520.293 39.545  518.398 36.386  309.044 11.994 308.972 11.038 0.7208252E-01  16.29984 
1 1 1 1 9  -18 o 89.447  5.5496 43.022  5.2699  0.0000  0.0000  43.022  5.2699  ?       ?      89.447  5.5496 0.000000       5.549608 
1 1 1 1 9  -17 o 160.442 4.3859 137.647 7.5077  134.604 14.417  138.779 8.7942  157.897 8.5904 161.031 5.1187 -3.133652      9.999797 
1 1 1 1 9  -16 o 223.722 6.0919 268.118 14.541  295.685 22.227  247.494 19.226  234.392 8.8882 214.543 8.3993 19.84851       12.22899 
1 1 1 1 9  -15 o 82.184  3.8714 36.085  3.3945  30.855  8.2768  37.143  3.7220  74.901  10.658 83.263  4.2034 -8.362152      11.45694 
1 1 1 1 9  -14 o 273.632 5.9778 400.690 17.451  400.238 31.539  400.890 20.951  272.488 10.849 273.508 7.1798 -1.020233      13.00941 
1 1 1 1 9  -13 o 556.530 10.918 1667.89 64.825  1766.47 113.557 1620.23 78.954  567.570 18.753 547.151 13.525 20.41876       23.12156 
1 1 1 1 9  -12 o 228.681 6.6940 279.845 16.332  288.806 23.488  271.456 22.725  231.947 9.4915 224.874 9.4719 7.072327       13.40915 
1 1 1 1 9  -11 o 358.067 9.2491 687.596 35.334  665.344 50.283  709.301 49.661  351.197 13.420 362.786 12.831 -11.58878      18.56653 
1 1 1 1 9  -10 o 350.893 9.1105 659.924 34.107  631.646 48.650  687.255 47.829  342.378 13.319 357.332 12.546 -14.95465      18.29698 
1 1 1 1 9  -9  o 209.952 6.4177 235.652 14.376  228.333 20.954  242.161 19.758  206.400 9.5157 212.639 8.7093 -6.239471      12.89965 
1 1 1 1 9  -8  o 128.090 5.5301 87.654  7.5574  95.189  11.610  82.114  9.9551  133.112 8.2155 123.665 7.5819 9.447060       11.17941 
1 1 1 1 9  -7  o 390.599 9.9174 817.562 41.329  771.544 58.736  862.685 58.163  378.465 14.546 400.435 13.614 -21.96979      19.92345 
1 1 1 1 9  -6  o 31.705  11.443 4.4822  4.9579  0.0000  0.0000  4.4822  4.9579  ?       ?      31.705  11.443 0.000000       11.44274 
1 1 1 1 9  -5  o 313.967 11.580 528.832 38.790  0.0000  0.0000  528.832 38.790  ?       ?      313.967 11.580 0.000000       11.58002 
1 1 1 1 9  -4  o 225.584 6.1297 271.881 14.753  263.657 20.108  281.467 21.711  221.990 8.4901 229.334 8.8732 -7.344162      12.28075 
1 1 1 1 9  -3  o 244.344 5.4750 318.872 14.273  324.100 17.362  307.977 25.067  246.272 6.6079 239.818 9.7971 6.453293       11.81725 
1 1 1 1 9  -2  o 61.647  3.6617 20.356  2.3976  19.880  3.2897  20.894  3.5016  60.800  5.1190 62.323  5.3170 -1.523083      7.380670 
1 1 1 1 9  -1  f 196.751 3.9853 206.632 8.3657  192.357 11.847  220.831 11.815  189.766 5.8513 203.344 5.4461 -13.57843      7.993611 
1 1 1 1 9  0   o 417.105 7.1838 929.937 31.969  896.170 45.338  963.327 45.084  409.017 10.390 424.137 9.9630 -15.11972      14.39456 
1 1 1 1 9  1   f 36.478  5.1707 7.2471  1.9560  6.7439  2.6930  7.8090  2.8457  34.855  7.4666 37.574  7.3620 -2.718853      10.48571 
1 1 1 1 9  2   o 423.901 7.2917 960.570 32.977  931.860 46.749  989.007 46.526  417.050 10.507 429.710 10.148 -12.65991      14.60738 
1 1 1 1 9  3   o 292.657 5.2856 457.400 16.504  437.477 23.434  477.005 23.246  286.036 7.6789 298.713 7.2942 -12.67734      10.59108 
1 1 1 1 9  4   o 281.581 5.0763 423.408 15.250  404.929 21.657  441.582 21.478  275.207 7.3759 287.424 7.0040 -12.21729      10.17152 
1 1 1 1 9  5   o 339.342 6.0989 615.252 22.081  603.701 31.346  626.629 31.109  335.863 8.7476 342.210 8.5207 -6.346527      12.21159 
1 1 1 1 9  6   o 397.957 8.0401 847.227 34.137  839.041 42.009  863.141 58.572  395.732 9.9499 400.598 13.704 -4.865601      16.93550 
1 1 1 1 9  7   o 144.529 3.8313 111.506 5.9078  105.975 7.3431  121.657 9.9473  140.869 4.8858 150.883 6.1794 -10.01372      7.877560 
1 1 1 1 9  8   o 111.811 3.4576 66.729  4.1246  66.498  5.1120  67.160  6.9816  111.600 4.2934 111.957 5.8653 -0.3577652     7.268824 
1 1 1 1 9  9   f 241.116 6.8432 310.893 17.604  261.173 25.681  354.962 24.178  220.580 10.913 257.433 8.8029 -36.85272      14.02058 
1 1 1 1 9  10  o 102.721 3.0498 56.317  3.3424  54.605  4.5887  58.253  4.8783  101.122 4.2532 104.442 4.3779 -3.320007      6.103782 
1 1 1 1 9  11  o 237.342 5.1125 300.989 12.946  307.548 15.885  288.017 22.339  239.822 6.2085 231.771 9.0341 8.050247       10.96179 
1 1 1 1 9  12  o 467.471 9.3944 1172.96 46.854  1171.80 57.475  1175.27 80.899  466.506 11.548 465.061 16.305 1.444519       19.97977 
1 1 1 1 9  13  o 210.049 4.2183 235.693 9.4533  233.545 11.115  241.310 17.972  209.031 4.9840 212.156 7.9401 -3.125015      9.374730 
1 1 1 1 9  14  o 92.053  3.0479 45.241  2.9934  41.771  3.5629  53.564  5.5190  88.433  3.7763 99.951  5.1933 -11.51778      6.421123 
1 1 1 1 9  15  o 145.310 3.4412 112.772 5.3349  107.060 6.3547  126.411 9.8192  141.540 4.2081 153.659 5.9896 -12.11934      7.320052 
1 1 1 1 9  16  o 310.037 5.6328 514.603 18.632  535.741 21.785  457.022 35.956  316.163 6.4585 290.504 11.601 25.65982       13.27748 
1 1 1 1 9  17  o 194.438 4.4079 202.165 9.1441  202.571 11.396  201.432 15.322  194.504 5.4916 193.659 7.4157 0.8453064      9.227725 
1 1 1 1 9  18  o 102.234 3.1957 55.832  3.4857  55.149  4.4338  56.939  5.6402  101.561 4.0919 103.130 5.1260 -1.569054      6.558946 
1 1 1 1 9  19  o 73.796  2.8568 29.086  2.2493  27.656  2.8315  31.532  3.7030  71.834  3.7071 76.631  4.5497 -4.796989      5.868760 
1 1 1 1 9  20  o 144.812 3.3793 112.071 5.2211  109.618 6.3161  117.364 9.2779  143.154 4.1354 147.920 5.8790 -4.765854      7.187762 
1 1 1 1 9  21  o 61.765  2.9323 20.381  1.9323  17.684  2.4869  24.490  3.0697  57.349  4.0913 67.515  4.2838 -10.16601      5.923655 
1 1 1 1 9  22  o 78.423  2.8960 32.858  2.4230  34.450  3.0882  30.310  3.9081  80.265  3.6062 75.054  4.9076 5.210938       6.090122 
1 1 1 1 9  23  o 150.947 3.4680 121.832 5.5851  114.082 8.2090  128.512 7.6208  145.843 5.2757 154.891 4.6116 -9.047562      7.007146 
1 1 1 1 9  24  o 150.973 3.5107 121.897 5.6548  114.096 8.2622  128.772 7.7560  145.825 5.3105 155.018 4.6895 -9.193161      7.084738 
1 1 1 1 9  25  o 150.071 4.2505 120.608 6.8056  119.794 8.2800  122.303 11.948  149.421 5.1939 150.521 7.4403 -1.099884      9.073807 
1 1 1 1 9  26  o 164.657 3.9124 145.126 6.8730  143.527 7.9057  150.074 13.909  163.653 4.5278 166.589 7.8258 -2.935562      9.041230 
1 1 1 1 9  27  o 90.513  3.3534 43.820  3.2383  43.728  3.7015  44.120  6.6855  90.380  3.8386 90.158  7.0054 0.2225037      7.988142 
1 1 1 1 9  28  o 112.260 4.4239 67.567  5.2985  63.947  6.6220  74.010  8.8335  108.880 5.7206 116.814 7.1219 -7.934258      9.134871 
1 1 1 1 9  29  o 91.190  3.3432 44.504  3.2526  44.737  3.6644  43.639  7.0618  91.389  3.7583 89.426  7.4700 1.963150       8.362147 
1 1 1 1 9  30  o 47.564  4.3665 12.246  2.1911  12.246  2.1911  0.0000  0.0000  47.564  4.3665 ?       ?      0.000000       4.366498 
1 1 1 1 9  31  o 131.834 3.5406 93.174  4.9800  90.702  5.6624  101.616 10.464  129.968 4.0836 136.442 7.2139 -6.474533      8.289550 
1 1 1 1 9  32  o 222.348 4.8090 266.624 11.408  267.648 13.091  263.389 23.258  222.394 5.5173 217.074 10.043 5.319626       11.45836 
1 1 1 1 9  33  o 102.450 4.0849 56.535  4.4650  57.682  5.2976  53.722  8.2964  103.292 4.8072 98.255  7.9833 5.036827       9.318908 
1 1 1 1 9  34  o 50.083  4.9984 13.745  2.6351  12.576  3.1024  16.775  4.9932  47.518  6.2727 53.948  8.9916 -6.430122      10.96339 
1 1 1 1 9  35  f 23.441  8.1179 2.8700  2.4750  3.0724  2.8229  2.1976  5.1456  24.462  8.6555 27.005  11.106 -2.543512      14.08039 
1 1 1 1 9  36  o 127.640 4.7846 88.905  6.5157  78.558  7.9879  109.479 11.263  118.845 6.3226 139.093 7.6190 -20.24757      9.900722 
1 1 1 1 9  37  o 101.711 4.6050 56.524  4.9971  52.663  6.0183  65.096  8.9668  97.336  5.8220 106.451 7.9526 -9.114807      9.855984 
1 1 1 1 9  38  o 45.518  5.2092 11.563  2.4842  11.588  2.7700  11.457  5.6148  45.307  5.8684 41.913  11.965 3.394051       13.32666 
1 1 1 1 9  39  o 53.277  4.8143 15.732  2.7070  16.127  2.9176  13.286  7.2565  53.806  5.1451 43.620  13.865 10.18587       14.78914 
1 1 1 1 9  40  o 25.153  7.0819 3.7383  1.9811  3.8235  2.0272  1.9269  9.3469  25.418  7.1663 30.942  13.831 -5.524084      15.57747 
1 1 1 1 9  41  o 17.461  7.0029 1.0570  1.9869  1.0514  2.0205  1.2216  10.946  17.542  7.0525 31.269  14.363 -13.72675      16.00143 
1 1 1 1 10 -40 o 55.857  8.2410 18.823  4.7636  0.0000  0.0000  18.823  4.7636  ?       ?      55.857  8.2410 0.000000       8.240972 
1 1 1 1 10 -39 o 45.789  9.7011 13.107  4.5919  0.0000  0.0000  13.107  4.5919  ?       ?      45.789  9.7011 0.000000       9.701118 
1 1 1 1 10 -38 o 62.232  6.4507 22.036  4.2207  29.772  6.6762  16.885  5.4476  70.407  9.1007 52.064  10.172 18.34283       13.64875 
1 1 1 1 10 -37 o 67.718  4.5014 25.203  3.2337  27.845  7.0406  24.496  3.6404  67.511  10.084 66.447  5.1760 1.064491       11.33467 
1 1 1 1 10 -36 o 51.916  5.3287 14.993  2.9096  0.0000  0.0000  14.993  2.9096  ?       ?      51.916  5.3287 0.000000       5.328658 
1 1 1 1 10 -35 o 54.775  4.5688 16.455  2.6456  15.979  5.9383  16.573  2.9551  50.734  11.264 54.784  5.1150 -4.050697      12.37138 
1 1 1 1 10 -34 o 93.128  5.0349 47.429  4.9839  51.441  9.3648  45.843  5.8869  94.197  9.4455 91.036  6.0963 3.161476       11.24201 
1 1 1 1 10 -33 o 87.271  4.8301 41.450  4.4798  51.065  8.1486  37.286  5.3629  95.262  8.0942 82.245  6.1564 13.01619       10.16940 
1 1 1 1 10 -32 o 31.418  6.8544 5.6153  2.2330  8.6077  4.9451  4.8488  2.5027  38.247  11.321 29.106  7.8702 9.140398       13.78766 
1 1 1 1 10 -31 o 69.884  4.1542 26.369  3.0834  15.732  6.9122  29.011  3.4452  51.316  12.695 73.256  4.4289 -21.93916      13.44531 
1 1 1 1 10 -30 o 104.524 3.1900 58.530  3.5574  45.324  4.6728  76.736  5.4863  91.612  4.7974 119.473 4.3041 -27.86095      6.445215 
1 1 1 1 10 -29 o 129.006 3.9768 89.281  5.4735  73.261  7.0156  114.202 8.7501  116.530 5.6429 145.493 5.6370 -28.96358      7.976071 
1 1 1 1 10 -28 f 158.196 3.7612 134.085 6.3481  111.240 9.1202  155.555 8.8414  143.620 5.9520 170.140 4.8707 -26.52013      7.690917 
1 1 1 1 10 -27 o 179.794 3.8674 173.151 7.4185  149.500 10.536  196.405 10.447  166.606 5.9274 191.193 5.1216 -24.58731      7.833564 
1 1 1 1 10 -26 o 44.206  3.5191 10.522  1.6460  9.3828  1.9748  13.115  2.9790  41.591  4.5233 49.044  5.8059 -7.453171      7.359934 
1 1 1 1 10 -25 o 161.706 3.3572 139.859 5.7920  131.837 7.5951  151.008 8.9537  156.830 4.5392 167.760 5.0025 -10.92938      6.754970 
1 1 1 1 10 -24 o 242.719 4.6796 315.811 12.118  294.252 17.230  336.914 17.047  233.615 6.9128 250.172 6.3868 -16.55643      9.411620 
1 1 1 1 10 -23 o 109.791 4.5343 64.587  5.3114  0.0000  0.0000  64.587  5.3114  ?       ?      109.791 4.5343 0.000000       4.534346 
1 1 1 1 10 -22 o 182.141 5.5268 178.090 10.740  0.0000  0.0000  178.090 10.740  ?       ?      182.141 5.5268 0.000000       5.526780 
1 1 1 1 10 -21 o 76.052  3.4401 30.926  2.7913  27.188  4.2306  33.808  3.7145  70.951  5.6352 79.337  4.4057 -8.385582      7.152994 
1 1 1 1 10 -20 o 119.205 3.9712 76.023  5.0506  77.331  10.476  75.627  5.7649  119.371 8.2765 118.840 4.5468 0.5313187      9.443207 
1 1 1 1 10 -19 o 146.172 4.2387 114.334 6.6102  111.450 12.939  115.353 7.6895  143.404 8.4946 146.744 4.9115 -3.340057      9.812331 
1 1 1 1 10 -18 o 125.680 3.9723 84.478  5.3264  97.833  10.818  80.204  6.1196  134.594 7.5644 122.399 4.6862 12.19440       8.898327 
1 1 1 1 10 -17 o 139.467 4.1100 104.027 6.1155  108.107 12.143  102.641 7.0788  141.437 8.0808 138.471 4.7915 2.965256       9.394527 
1 1 1 1 10 -16 o 144.616 4.1634 111.837 6.4238  118.634 13.075  109.674 7.3753  148.184 8.3036 143.151 4.8291 5.033081       9.605752 
1 1 1 1 10 -15 o 101.377 3.8772 54.932  4.1936  52.174  9.4199  55.614  4.6833  97.956  9.1181 101.981 4.3043 -4.025352      10.08304 
1 1 1 1 10 -14 o 212.296 6.0855 241.498 13.784  236.468 21.150  245.212 18.173  209.413 9.4665 213.582 7.9749 -4.168427      12.37793 
1 1 1 1 10 -13 o 296.161 7.7000 470.956 24.330  474.760 35.990  467.755 33.017  296.214 11.388 294.327 10.514 1.886963       15.49982 
1 1 1 1 10 -12 f 103.647 4.5383 57.425  5.0185  59.667  8.9663  56.402  6.0559  105.116 8.0563 102.518 5.5575 2.598030       9.787271 
1 1 1 1 10 -11 o 278.911 5.7810 416.237 17.202  481.945 31.230  387.618 20.611  299.278 9.7809 268.931 7.1835 30.34741       12.13543 
1 1 1 1 10 -10 o 51.612  4.7872 14.359  2.6060  14.996  6.1821  14.221  2.8739  51.741  11.497 51.296  5.3289 0.4448967      12.67228 
1 1 1 1 10 -9  o 99.954  3.8624 53.356  4.1189  65.173  8.7197  49.962  4.6732  110.049 7.4709 96.702  4.5295 13.34731       8.736731 
1 1 1 1 10 -8  f 250.863 5.5141 336.422 14.758  353.923 27.011  328.974 17.621  256.710 9.8622 247.950 6.6611 8.760071       11.90094 
1 1 1 1 10 -7  o 191.591 4.7571 196.100 9.7239  198.488 18.523  195.191 11.425  192.390 9.0243 191.092 5.6037 1.297668       10.62257 
1 1 1 1 10 -6  o 265.787 5.9095 377.648 16.757  366.424 30.296  382.595 20.114  261.147 10.874 267.402 7.0505 -6.255707      12.95951 
1 1 1 1 10 -5  o 211.082 5.0719 238.038 11.422  230.210 21.094  241.285 13.586  207.191 9.5424 212.454 5.9940 -5.263565      11.26879 
1 1 1 1 10 -4  o 146.988 3.5355 115.335 5.5445  105.278 7.9388  124.912 7.7468  140.372 5.3009 152.926 4.7481 -12.55402      7.116444 
1 1 1 1 10 -3  o 222.404 4.4353 264.145 10.524  260.781 15.038  267.375 14.734  220.857 6.3818 223.648 6.1749 -2.790497      8.880117 
1 1 1 1 10 -2  o 136.215 3.4178 99.040  4.9670  96.168  7.0712  101.837 6.9786  134.180 4.9395 138.086 4.7369 -3.905731      6.843746 
1 1 1 1 10 -1  o 348.964 7.1104 651.328 26.473  610.156 45.309  672.669 32.620  336.806 12.609 354.415 8.6267 -17.60895      15.27758 
1 1 1 1 10 0   o 380.943 7.6243 776.467 30.987  754.861 53.132  787.604 38.147  374.456 13.299 383.379 9.3263 -8.923187      16.24360 
1 1 1 1 10 1   o 232.242 5.1179 288.118 12.681  297.642 21.466  283.013 15.717  235.764 8.5340 230.087 6.4024 5.676651       10.66864 
1 1 1 1 10 2   o 301.284 6.2174 485.213 19.985  492.652 34.067  481.310 24.678  303.007 10.538 299.905 7.7126 3.102081       13.05882 
1 1 1 1 10 3   o 314.748 6.5377 529.693 21.954  514.223 37.488  537.767 27.084  309.397 11.357 316.954 8.0093 -7.556885      13.89695 
1 1 1 1 10 4   o 98.800  3.1875 52.102  3.3600  50.644  4.7327  53.585  4.7709  97.379  4.5554 100.169 4.4642 -2.789993      6.378126 
1 1 1 1 10 5   o 443.878 8.8009 1055.77 41.679  1041.11 51.279  1084.31 71.544  440.254 10.917 447.943 14.970 -7.689178      18.52801 
1 1 1 1 10 6   o 551.357 9.4567 1630.51 55.629  1588.69 78.808  1672.04 78.535  542.665 13.612 556.897 13.218 -14.23187      18.97342 
1 1 1 1 10 7   o 313.155 5.5761 524.182 18.630  510.209 26.473  537.891 26.222  308.620 8.0400 316.927 7.7551 -8.307343      11.17066 
1 1 1 1 10 8   o 153.025 3.4917 125.021 5.7006  128.057 8.0714  121.999 8.0524  154.809 4.8868 151.097 4.9951 3.711777       6.988029 
1 1 1 1 10 9   o 197.905 3.8870 209.173 8.2071  193.307 11.681  224.642 11.534  190.123 5.7584 204.995 5.2737 -14.87218      7.808439 
1 1 1 1 10 10  o 172.915 3.6711 159.679 6.7725  157.073 9.6138  162.246 9.5421  171.398 5.2573 174.207 5.1340 -2.808655      7.348300 
1 1 1 1 10 11  o 74.840  3.4521 29.911  2.7564  30.232  3.3754  29.270  4.7757  75.101  4.2299 73.697  6.1295 1.404175       7.447303 
1 1 1 1 10 12  f 94.663  2.8943 47.843  2.9231  46.381  4.1360  49.303  4.1318  93.163  4.1611 96.059  4.0316 -2.895287      5.793843 
1 1 1 1 10 13  o 221.820 4.9787 263.198 11.783  258.553 14.478  272.311 20.277  219.693 6.1767 225.052 8.4450 -5.359619      10.46280 
1 1 1 1 10 14  o 77.674  3.4020 32.230  2.8192  33.079  3.3510  30.172  5.2153  78.568  4.0111 74.722  6.6102 3.845795       7.731956 
1 1 1 1 10 15  o 136.442 3.4867 99.467  5.0756  99.421  5.9525  99.590  9.7155  136.370 4.0912 136.237 6.6841 0.1325378      7.836810 
1 1 1 1 10 16  o 89.581  3.1787 42.869  3.0380  42.726  3.5158  43.289  6.0359  89.410  3.6857 89.607  6.3548 -0.1971664     7.346267 
1 1 1 1 10 17  o 178.545 3.7424 170.415 7.1289  172.845 10.165  168.063 10.0000 179.622 5.3043 177.121 5.2921 2.500458       7.492766 
1 1 1 1 10 18  o 69.140  2.7755 25.533  2.0474  27.565  2.8406  23.335  2.9536  71.707  3.7257 65.910  4.2224 5.797462       5.631160 
1 1 1 1 10 19  o 206.439 3.7674 227.901 8.2977  225.141 11.006  231.536 12.630  204.988 5.0325 207.750 5.6983 -2.762772      7.602409 
1 1 1 1 10 20  o 138.346 2.9731 102.267 4.3883  101.980 5.8909  102.624 6.5780  138.060 3.9993 138.447 4.4533 -0.3860779     5.985537 
1 1 1 1 10 21  o 215.010 3.8332 247.320 8.7932  244.906 11.661  250.501 13.388  213.719 5.1142 215.986 5.8098 -2.267380      7.740025 
1 1 1 1 10 22  o 88.778  2.8238 42.113  2.6747  40.340  3.6298  44.220  3.9563  86.823  3.9186 90.890  4.0799 -4.066704      5.656938 
1 1 1 1 10 23  o 111.942 2.8328 66.962  3.3832  68.623  4.6293  65.058  4.9566  113.240 3.8317 110.223 4.2149 3.016724       5.696208 
1 1 1 1 10 24  o 168.105 3.3454 151.127 6.0000  146.659 8.0164  156.818 9.0473  165.427 4.5420 170.985 4.9595 -5.558075      6.725057 
1 1 1 1 10 25  o 191.774 3.6188 196.789 7.4043  193.996 9.8216  200.466 11.270  190.180 4.8405 193.181 5.4679 -3.000656      7.302668 
1 1 1 1 10 26  o 62.204  3.2755 20.753  2.1661  21.292  3.2687  20.331  2.8924  62.799  4.9180 61.426  4.4435 1.372849       6.628074 
1 1 1 1 10 27  o 85.502  3.1427 39.104  2.8668  32.406  4.1837  45.033  3.9363  77.503  5.0878 91.676  4.0244 -14.17233      6.487088 
1 1 1 1 10 28  o 19.662  8.4429 -0.1272 3.1826  0.4860  5.2406  -0.4855 4.0059  25.879  10.964 21.567  9.3667 4.312120       14.42027 
1 1 1 1 10 29  o 138.308 4.0649 102.646 5.9982  106.995 7.0987  91.790  11.215  141.064 4.7167 129.407 8.1651 11.65768       9.429496 
1 1 1 1 10 30  o 54.016  3.8263 15.737  2.1908  15.200  2.4121  18.267  5.2359  53.004  4.3026 56.967  8.9064 -3.963589      9.891242 
1 1 1 1 10 31  o 76.282  3.6841 31.253  2.9983  30.699  3.4526  32.950  6.0469  75.390  4.3104 77.202  7.4334 -1.811630      8.592692 
1 1 1 1 10 32  o 57.207  5.6212 17.956  3.3865  14.991  4.5515  21.633  5.0688  51.247  8.6311 62.095  7.8249 -10.84769      11.65010 
1 1 1 1 10 33  o 107.212 3.6000 61.905  4.1178  61.003  4.6906  64.940  8.5990  106.265 4.1373 107.868 7.5189 -1.603439      8.581997 
1 1 1 1 10 34  o 73.245  4.6482 29.275  3.6135  29.275  3.6135  0.0000  0.0000  73.245  4.6482 ?       ?      0.000000       4.648242 
1 1 1 1 10 35  o 70.231  4.3558 26.923  3.2477  26.363  3.9151  28.158  5.8153  69.097  5.3526 70.066  7.9182 -0.9694519     9.557627 
1 1 1 1 10 36  o 29.518  11.238 4.5054  4.9023  0.5657  11.160  5.4474  5.4570  32.956  14.890 31.552  11.894 1.403898       19.05722 
1 1 1 1 10 37  o 92.789  9.3708 51.454  9.1497  0.0000  0.0000  51.454  9.1497  ?       ?      92.789  9.3708 0.000000       9.370804 
1 1 1 1 10 38  o 20.928  9.7544 -3.2650 5.3284  -7.6051 10.830  -1.8789 6.1204  27.372  13.094 23.655  10.819 3.717800       16.98599 
1 1 1 1 10 39  o 74.987  6.9424 32.391  5.4911  25.594  8.2128  37.885  7.3844  61.306  12.962 79.364  8.8729 -18.05823      15.70776 
1 1 1 1 10 40  o 24.518  9.9376 2.5760  4.0471  -2.4227 7.2170  4.8690  4.8879  24.572  11.419 29.109  11.188 -4.536444      15.98679 
1 1 1 1 11 -39 o 36.853  6.9561 8.0570  2.6348  9.6769  7.9020  7.8543  2.7947  36.710  14.194 36.096  7.5018 0.6138000      16.05420 
1 1 1 1 11 -38 o 81.054  4.5382 36.272  3.9087  31.428  8.0586  37.762  4.4697  69.858  11.190 82.336  5.1135 -12.47821      12.30304 
1 1 1 1 11 -37 f 56.786  5.1481 17.978  3.0851  22.054  6.1168  16.587  3.5728  59.756  9.9438 53.944  6.3281 5.811886       11.78662 
1 1 1 1 11 -36 o 20.994  8.0050 1.9871  2.4897  0.0000  0.0000  1.9871  2.4897  ?       ?      20.994  8.0050 0.000000       8.004953 
1 1 1 1 11 -35 o 110.273 6.4681 68.361  7.5765  0.0000  0.0000  68.361  7.5765  ?       ?      110.273 6.4681 0.000000       6.468146 
1 1 1 1 11 -34 o 59.750  5.5074 19.818  3.4713  10.180  6.5116  23.644  4.1030  39.842  13.172 65.088  5.9751 -25.24600      14.46345 
1 1 1 1 11 -33 f 60.324  9.0183 21.232  5.6261  20.349  7.2986  22.526  8.8317  57.004  12.357 58.670  14.251 -1.665928      18.86221 
1 1 1 1 11 -32 o 44.600  5.9195 11.079  2.7471  9.1076  3.2524  15.988  5.1318  39.709  7.9541 52.219  9.5637 -12.50947      12.43911 
1 1 1 1 11 -31 o 91.650  3.6415 45.204  3.5607  40.520  4.0154  62.440  7.7030  86.502  4.3650 106.357 6.8245 -19.85519      8.101049 
1 1 1 1 11 -30 o 31.483  6.8730 5.6245  2.2439  6.7148  2.7363  3.3862  3.9207  34.290  7.6714 27.211  10.116 7.078819       12.69600 
1 1 1 1 11 -29 o 33.930  4.3373 6.2923  1.5342  6.2923  1.5342  0.0000  0.0000  33.930  4.3373 ?       ?      0.000000       4.337298 
1 1 1 1 11 -28 o 96.590  3.2770 49.978  3.3770  46.681  4.0206  57.877  6.2229  93.248  4.0413 103.367 5.6642 -10.11861      6.958140 
1 1 1 1 11 -27 o 22.739  5.4340 2.8965  1.3003  3.6075  1.4918  0.6478  2.6530  25.379  5.6543 19.295  7.9593 6.083931       9.763261 
1 1 1 1 11 -26 o 148.844 3.8282 118.699 6.0793  112.331 9.4932  123.126 7.9152  144.296 6.1664 151.384 4.9007 -7.087494      7.876618 
1 1 1 1 11 -25 o 83.253  3.6336 37.105  3.2275  31.799  5.2788  40.273  4.0786  76.500  6.5302 86.547  4.4319 -10.04690      7.892087 
1 1 1 1 11 -24 o 141.033 3.5034 106.429 5.2715  104.631 7.6095  108.088 7.3095  139.597 5.1092 141.934 4.8270 -2.336594      7.028815 
1 1 1 1 11 -23 o 36.608  4.8807 7.3139  1.8587  6.2297  2.3970  8.9493  2.9438  33.377  6.9567 40.139  7.1356 -6.761639      9.965547 
1 1 1 1 11 -22 o 183.587 3.9464 180.430 7.7297  178.579 11.176  182.128 10.702  182.283 5.7465 184.155 5.4472 -1.872009      7.918006 
1 1 1 1 11 -21 o 84.720  3.9880 38.421  3.6046  42.818  8.1846  37.363  4.0150  88.432  8.7914 83.382  4.5303 5.050102       9.890042 
1 1 1 1 11 -20 o 64.985  4.3016 22.714  2.9656  17.800  6.9429  23.811  3.2798  55.918  11.997 66.497  4.6523 -10.57972      12.86763 
1 1 1 1 11 -19 o 171.186 5.3529 157.224 9.7765  0.0000  0.0000  157.224 9.7765  ?       ?      171.186 5.3529 0.000000       5.352913 
1 1 1 1 11 -18 o 213.876 6.2114 245.812 14.173  0.0000  0.0000  245.812 14.173  ?       ?      213.876 6.2114 0.000000       6.211395 
1 1 1 1 11 -17 o 157.217 6.5877 132.887 11.050  0.0000  0.0000  132.887 11.050  ?       ?      157.217 6.5877 0.000000       6.587691 
1 1 1 1 11 -16 o 108.571 4.5499 63.104  5.2704  0.0000  0.0000  63.104  5.2704  ?       ?      108.571 4.5499 0.000000       4.549946 
1 1 1 1 11 -15 o 164.283 4.3156 144.403 7.5641  154.555 14.669  140.727 8.8284  169.320 8.1203 162.082 5.1053 7.237991       9.591823 
1 1 1 1 11 -14 o 76.754  3.9366 31.582  3.2128  36.123  7.3313  30.503  3.5743  81.404  8.5700 75.373  4.4647 6.031021       9.663240 
1 1 1 1 11 -13 o 195.625 4.8054 204.817 10.030  212.798 18.777  201.631 11.864  198.621 8.8606 193.963 5.7330 4.657944       10.55360 
1 1 1 1 11 -12 o 140.717 4.0209 105.859 6.0366  126.760 12.080  98.902  6.9692  153.592 7.3716 135.952 4.8048 17.64055       8.799217 
1 1 1 1 11 -11 o 25.079  7.4963 3.4144  2.1604  4.1680  5.4197  3.2720  2.3557  31.771  11.878 24.893  7.8986 6.878563       14.26412 
1 1 1 1 11 -10 o 117.230 3.8981 73.443  4.8754  74.291  9.9677  73.176  5.5897  117.299 8.0128 116.984 4.4786 0.3157883      9.179445 
1 1 1 1 11 -9  o 112.358 4.6871 67.507  5.6186  71.968  9.5882  65.175  6.9338  115.501 7.8270 110.162 5.9212 5.338181       9.814436 
1 1 1 1 11 -8  o 76.999  4.9935 31.842  4.0801  35.948  7.3621  30.021  4.9017  81.333  8.6154 74.614  6.2139 6.718620       10.62248 
1 1 1 1 11 -7  o 303.814 8.1353 495.558 26.370  455.037 38.808  530.317 35.942  289.852 12.549 313.543 10.744 -23.69058      16.52046 
1 1 1 1 11 -6  o 153.426 4.3958 125.796 7.1956  111.352 13.853  131.132 8.4207  143.654 9.0853 156.604 5.0399 -12.94995      10.38959 
1 1 1 1 11 -5  o 264.159 5.7297 373.317 16.148  386.076 29.350  367.779 19.338  267.783 10.273 262.020 6.9175 5.763153       12.38513 
1 1 1 1 11 -4  o 257.105 4.9650 353.362 13.619  331.963 19.434  374.014 19.092  248.896 7.3185 264.276 6.7712 -15.38013      9.970415 
1 1 1 1 11 -3  o 163.509 3.6714 142.776 6.4046  138.913 9.2604  146.318 8.8673  161.180 5.3851 165.446 5.0236 -4.265305      7.364484 
1 1 1 1 11 -2  o 172.875 3.7473 159.605 6.9116  161.984 9.9086  157.350 9.6458  174.060 5.3357 171.556 5.2699 2.503448       7.499434 
1 1 1 1 11 -1  o 178.639 3.8050 170.427 7.2520  175.623 10.381  165.473 10.135  181.241 5.3684 175.923 5.4001 5.317825       7.614492 
1 1 1 1 11 0   o 267.709 4.9455 383.041 14.125  403.587 20.179  363.299 19.780  274.551 6.8888 260.454 7.1181 14.09619       9.905660 
1 1 1 1 11 1   o 63.608  3.7357 21.681  2.5241  22.547  3.4787  20.719  3.6679  64.749  5.0764 61.993  5.6062 2.755665       7.563042 
1 1 1 1 11 2   f 167.831 4.1299 150.462 7.3949  124.112 12.151  165.964 9.3196  152.193 7.4831 176.212 4.9572 -24.01920      8.976146 
1 1 1 1 11 3   o 113.636 3.2602 68.944  3.9526  69.493  5.5732  68.389  5.6065  114.039 4.5807 113.127 4.6452 0.9123383      6.523853 
1 1 1 1 11 4   o 355.718 7.3342 678.068 27.835  659.439 34.344  713.727 47.516  350.347 9.1882 363.483 12.253 -13.13632      15.31503 
1 1 1 1 11 5   o 236.702 4.5988 299.436 11.614  290.234 16.526  308.413 16.324  232.800 6.6538 240.019 6.3747 -7.218414      9.214685 
1 1 1 1 11 6   o 187.709 4.4245 188.299 8.8609  192.388 14.844  186.035 11.044  189.438 7.3446 186.482 5.5511 2.956772       9.206427 
1 1 1 1 11 7   o 308.826 6.3232 510.748 20.834  496.301 35.574  518.290 25.703  303.241 10.996 310.795 7.7516 -7.554474      13.45322 
1 1 1 1 11 8   o 184.642 4.2662 182.210 8.4041  165.481 14.030  191.571 10.495  175.619 7.4881 189.239 5.1982 -13.62044      9.115582 
1 1 1 1 11 9   o 146.434 3.8197 114.571 5.9675  116.407 9.8634  113.511 7.4949  147.401 6.2719 145.685 4.8220 1.716019       7.911286 
1 1 1 1 11 10  o 135.295 3.2387 97.767  4.6749  95.847  6.6858  99.604  6.5393  133.870 4.6811 136.482 4.4908 -2.612411      6.486917 
1 1 1 1 11 11  o 54.185  3.2759 15.740  1.8849  16.892  2.6633  14.585  2.6680  56.022  4.4937 51.985  4.8672 4.036598       6.624382 
1 1 1 1 11 12  o 146.174 3.3075 114.149 5.1582  114.506 7.3326  113.799 7.2576  146.294 4.6979 145.844 4.6642 0.4495697      6.620076 
1 1 1 1 11 13  o 100.417 3.0096 53.860  3.2244  52.976  4.6296  54.693  4.4934  99.519  4.3602 101.131 4.1645 -1.612244      6.029523 
1 1 1 1 11 14  o 138.801 3.0260 102.915 4.4811  100.917 6.0482  105.346 6.6722  137.365 4.1269 140.317 4.4569 -2.952362      6.074145 
1 1 1 1 11 15  o 29.936  4.4259 4.8985  1.3710  8.7662  2.0721  1.8870  1.8284  40.160  4.9401 19.917  6.9728 20.24291       8.545485 
1 1 1 1 11 16  o 182.068 3.5217 177.205 6.8408  170.633 9.1065  185.717 10.364  178.501 4.7817 186.154 5.2182 -7.653687      7.077756 
1 1 1 1 11 17  o 85.789  2.8008 39.316  2.5636  39.191  3.4061  39.480  3.8935  85.605  3.7293 85.889  4.2489 -0.2837296     5.653407 
1 1 1 1 11 18  o 200.073 4.0196 214.193 8.5802  204.764 12.166  223.525 12.103  195.286 5.8392 204.098 5.5580 -8.812042      8.061484 
1 1 1 1 11 19  o 142.269 3.6481 108.261 5.5373  105.135 6.4276  117.261 10.905  140.127 4.2993 147.553 6.9271 -7.425797      8.152847 
1 1 1 1 11 20  o 27.631  5.8616 4.2561  1.6744  3.7818  1.8039  7.2081  4.5005  26.006  6.5152 36.098  10.826 -10.09221      12.63543 
1 1 1 1 11 21  o 158.015 5.3983 134.047 9.1008  135.324 13.123  132.863 12.632  158.227 7.7736 156.841 7.5491 1.386520       10.83595 
1 1 1 1 11 22  o 231.431 6.8526 288.763 16.920  298.878 25.523  280.833 22.600  233.941 10.226 227.214 9.3229 6.727295       13.83782 
1 1 1 1 11 23  o 85.458  3.4114 39.065  3.1104  37.966  5.2978  39.643  3.8424  83.806  5.9640 86.029  4.1863 -2.222549      7.286573 
1 1 1 1 11 24  o 168.851 3.9404 152.678 7.0986  148.824 11.071  155.368 9.2502  166.225 6.2428 170.112 5.0967 -3.887512      8.059096 
1 1 1 1 11 25  o 50.054  3.6609 13.484  1.9414  14.537  3.5363  13.030  2.3228  51.498  6.5872 49.089  4.4847 2.409412       7.968927 
1 1 1 1 11 26  o 129.946 3.5599 90.419  4.9355  87.416  7.8655  92.369  6.3387  127.377 5.7878 131.188 4.5288 -3.810638      7.349049 
1 1 1 1 11 27  o 56.789  3.7936 17.363  2.2852  23.567  4.4365  15.123  2.6661  65.713  6.4096 52.829  4.7821 12.88438       7.996968 
1 1 1 1 11 28  o 32.779  5.2704 5.9348  1.7807  3.7961  3.4033  6.7411  2.0896  27.433  9.5183 34.868  5.8224 -7.434391      11.15786 
1 1 1 1 11 29  o 46.954  4.3826 11.964  2.1701  8.8234  3.3729  14.183  2.8347  39.362  8.2934 50.974  5.2894 -11.61200      9.836601 
1 1 1 1 11 30  o 56.891  4.3096 17.538  2.5964  20.323  3.1038  11.048  4.7385  61.157  4.7953 43.432  10.369 17.72534       11.42448 
1 1 1 1 11 31  o 58.619  4.5124 18.684  2.8004  20.455  3.2626  13.726  5.4582  61.211  5.0406 48.025  10.902 13.18620       12.01082 
1 1 1 1 11 32  o 45.405  4.3521 11.260  2.0825  12.110  2.3348  7.9537  4.6054  47.009  4.7189 36.500  10.953 10.50959       11.92609 
1 1 1 1 11 33  o 37.407  4.7318 7.7334  1.8462  8.9029  2.1054  3.8414  3.8409  40.089  5.0335 27.439  10.046 12.64956       11.23616 
1 1 1 1 11 34  o 27.796  6.5479 4.4733  1.9099  4.2314  2.0112  6.6926  6.0925  26.967  6.9475 34.165  12.629 -7.197933      14.41346 
1 1 1 1 11 35  o 60.193  4.5361 19.914  2.8917  19.287  3.4447  21.412  5.3213  58.804  5.5564 60.329  8.5031 -1.525410      10.15762 
1 1 1 1 11 36  o 78.691  4.1566 33.878  3.4773  32.856  4.1673  36.221  6.3095  77.009  5.1010 79.170  7.5618 -2.161522      9.121458 
1 1 1 1 11 37  o 73.532  4.3192 29.701  3.3736  30.692  3.9485  27.022  6.4924  74.389  5.0042 66.719  9.3799 7.670341       10.63132 
1 1 1 1 11 38  o 57.559  4.8914 18.448  2.9754  18.857  3.2909  16.614  6.9636  57.946  5.3847 48.694  13.112 9.251724       14.17450 
1 1 1 1 11 39  o 94.327  4.4476 49.115  4.4760  48.705  5.1118  50.463  9.2668  93.273  5.1569 89.645  9.8515 3.628433       11.11963 
1 1 1 1 12 -38 o 37.103  8.0578 8.4587  3.0983  12.568  13.069  8.2140  3.1893  39.080  16.946 36.359  8.3919 2.721020       18.90973 
1 1 1 1 12 -37 o 45.249  6.2808 11.797  2.9503  5.8044  13.713  12.087  3.0211  36.027  16.368 45.770  6.3584 -9.743397      17.55994 
1 1 1 1 12 -36 o 63.044  5.5366 22.310  3.6863  9.4342  16.525  22.984  3.7816  39.956  18.080 63.961  5.5979 -24.00428      18.92633 
1 1 1 1 12 -35 o 73.851  6.5632 31.024  5.1174  37.307  14.003  30.055  5.4976  66.989  18.816 72.209  7.2334 -5.219322      20.15890 
1 1 1 1 12 -34 o 35.302  8.1030 7.4523  2.9873  2.3806  6.4481  8.8383  3.3708  28.457  12.113 38.349  8.4652 -9.892647      14.77780 
1 1 1 1 12 -33 o 35.694  5.3951 7.1645  1.9904  5.1993  2.3551  12.077  3.7237  29.725  7.4429 45.412  7.9768 -15.68694      10.90994 
1 1 1 1 12 -32 o 29.268  5.4883 4.8493  1.6508  3.4919  1.9028  8.9813  3.3199  24.627  6.9427 39.082  8.2225 -14.45470      10.76152 
1 1 1 1 12 -31 o 29.433  5.1924 4.8600  1.5709  5.8747  1.9189  2.7986  2.7352  32.266  5.7869 23.660  8.5040 8.606411       10.28623 
1 1 1 1 12 -30 o 22.998  5.4821 2.9964  1.3261  2.2903  1.4594  6.3399  3.1757  20.351  6.1789 32.955  8.8464 -12.60459      10.79066 
1 1 1 1 12 -29 f 26.647  9.0734 3.7517  3.0880  2.4828  3.3121  12.185  8.5388  24.282  9.2391 44.959  15.089 -20.67668      17.69303 
1 1 1 1 12 -28 o 50.433  4.8655 13.857  2.5855  12.572  3.9291  14.838  3.4337  47.151  8.1023 51.841  6.3402 -4.690144      10.28817 
1 1 1 1 12 -27 o 32.640  4.6341 5.8478  1.5684  6.3412  2.0253  5.1083  2.4791  33.765  5.8329 29.994  7.7060 3.771612       9.664591 
1 1 1 1 12 -26 o 65.465  3.1051 22.946  2.1688  22.954  2.8440  22.934  3.3526  65.261  4.1055 65.099  4.8622 0.1617584      6.363637 
1 1 1 1 12 -25 o 109.329 4.6065 64.214  5.3731  64.214  5.3731  0.0000  0.0000  109.329 4.6065 ?       ?      0.000000       4.606467 
1 1 1 1 12 -24 o 70.693  4.8076 26.964  3.6045  26.964  3.6045  0.0000  0.0000  70.693  4.8076 ?       ?      0.000000       4.807624 
1 1 1 1 12 -23 o 133.017 5.0118 95.033  7.1126  95.033  7.1126  0.0000  0.0000  133.017 5.0118 ?       ?      0.000000       5.011822 
1 1 1 1 12 -22 o 95.790  5.8093 49.543  5.9089  52.792  9.4333  47.445  7.5803  98.054  9.1218 93.310  7.6827 4.744232       11.92606 
1 1 1 1 12 -21 o 84.393  6.1133 38.531  5.4671  38.281  9.5740  38.652  6.6596  82.814  11.117 84.234  7.4884 -1.419998      13.40361 
1 1 1 1 12 -20 o 50.043  5.2547 13.590  2.7636  15.036  6.7840  13.302  3.0261  51.178  12.526 49.401  5.8554 1.776840       13.82698 
1 1 1 1 12 -19 o 31.579  8.1136 5.6023  2.7483  6.9201  6.1793  5.2774  3.0684  36.977  12.826 30.822  8.8596 6.154982       15.58831 
1 1 1 1 12 -18 o 169.615 4.3498 154.106 7.8716  170.748 15.486  148.309 9.1404  177.614 8.1724 166.256 5.1530 11.35826       9.661322 
1 1 1 1 12 -17 o 67.768  4.3354 24.695  3.1181  21.003  7.2070  25.545  3.4586  60.979  11.499 68.877  4.7353 -7.898289      12.43628 
1 1 1 1 12 -16 o 31.726  7.5123 5.6459  2.5035  8.4786  5.7366  4.9794  2.7824  39.351  12.305 29.920  8.3817 9.430799       14.88808 
1 1 1 1 12 -15 o 125.566 3.9793 84.364  5.3309  99.066  10.930  79.775  6.1065  135.317 7.6014 122.030 4.6903 13.28677       8.932004 
1 1 1 1 12 -14 o 120.921 3.9977 78.230  5.1575  81.104  10.579  77.334  5.9070  122.296 8.1546 120.169 4.6074 2.127228       9.366190 
1 1 1 1 12 -13 o 93.148  4.5654 46.455  4.5371  0.0000  0.0000  46.455  4.5371  ?       ?      93.148  4.5654 0.000000       4.565361 
1 1 1 1 12 -12 o 92.062  4.4953 45.365  4.4153  0.0000  0.0000  45.365  4.4153  ?       ?      92.062  4.4953 0.000000       4.495310 
1 1 1 1 12 -11 o 63.423  5.1064 21.685  3.4260  0.0000  0.0000  21.685  3.4260  ?       ?      63.423  5.1064 0.000000       5.106369 
1 1 1 1 12 -10 f 124.660 4.0294 83.104  5.3591  82.453  10.782  83.318  6.1761  123.421 8.2354 124.770 4.6396 -1.349037      9.452389 
1 1 1 1 12 -9  o 121.684 3.9483 79.168  5.1259  86.676  10.452  76.790  5.8819  126.678 7.7709 119.794 4.6021 6.883995       9.031390 
1 1 1 1 12 -8  o 255.796 5.7723 350.680 15.753  341.246 28.673  354.758 18.853  250.907 10.711 257.029 6.8751 -6.121109      12.72785 
1 1 1 1 12 -7  o 187.011 4.6337 187.107 9.2452  182.844 17.422  188.779 10.908  184.159 8.8672 187.741 5.4456 -3.581802      10.40584 
1 1 1 1 12 -6  o 223.258 5.1479 266.815 12.262  274.883 22.872  263.561 14.526  225.675 9.4995 221.731 6.1404 3.943512       11.31128 
1 1 1 1 12 -5  o 60.648  4.7882 19.800  3.0730  21.221  6.3133  19.359  3.5179  61.950  9.8842 59.868  5.5717 2.081936       11.34644 
1 1 1 1 12 -4  o 17.812  7.1814 0.7467  2.1014  -0.1317 2.5952  2.4190  3.5808  17.845  7.6424 25.258  9.6074 -7.412998      12.27634 
1 1 1 1 12 -3  o 182.773 4.4560 178.631 8.6893  173.442 10.932  187.535 14.320  179.964 5.6935 186.919 7.1809 -6.954819      9.164096 
1 1 1 1 12 -2  o 222.653 5.0142 265.243 11.911  250.651 14.883  291.244 19.867  216.232 6.4512 232.777 7.9994 -16.54581      10.27660 
1 1 1 1 12 -1  o 177.000 4.3520 167.496 8.2183  159.997 10.305  180.602 13.622  172.868 5.5873 183.478 6.9590 -10.61008      8.924438 
1 1 1 1 12 0   o 316.743 6.6194 537.928 22.369  580.509 40.162  518.778 26.934  327.365 11.499 310.653 8.1263 16.71124       14.08070 
1 1 1 1 12 1   o 311.662 7.9935 522.041 26.580  0.0000  0.0000  522.041 26.580  ?       ?      311.662 7.9935 0.000000       7.993544 
1 1 1 1 12 2   o 107.068 3.8448 61.259  4.3919  60.662  8.7689  61.459  5.0742  105.974 7.8108 107.211 4.4361 -1.237068      8.982628 
1 1 1 1 12 3   f 100.202 4.9057 53.716  5.2445  53.449  8.8545  53.861  6.5092  99.324  8.4355 100.071 6.1261 -0.7469711     10.42532 
1 1 1 1 12 4   o 91.121  4.0239 44.381  3.9119  38.838  7.5576  46.410  4.5720  84.537  8.4944 93.152  4.6003 -8.615005      9.660104 
1 1 1 1 12 5   o 121.605 3.9189 79.039  5.0844  77.048  9.8681  79.759  5.9324  119.475 7.7841 122.116 4.5534 -2.641541      9.018109 
1 1 1 1 12 6   o 172.735 4.3871 159.568 8.0851  166.872 15.486  156.831 9.4796  176.086 8.2430 171.162 5.1911 4.924744       9.741431 
1 1 1 1 12 7   o 53.643  4.1064 15.475  2.3323  21.638  4.6248  13.373  2.7009  63.102  6.9869 49.714  5.1677 13.38711       8.690317 
1 1 1 1 12 8   o 94.658  3.5746 47.884  3.6100  65.537  7.0397  41.586  4.2050  110.400 5.9992 88.054  4.4909 22.34624       7.493910 
1 1 1 1 12 9   o 133.882 3.9350 95.834  5.6207  78.016  10.597  102.810 6.6302  120.047 8.3251 138.622 4.4830 -18.57539      9.455400 
1 1 1 1 12 10  o 61.073  3.1853 19.982  2.0683  19.963  2.9005  20.001  2.9503  60.916  4.4946 60.966  4.5690 -0.4983139E-01 6.409197 
1 1 1 1 12 11  o 67.662  3.0298 24.458  2.1872  27.008  3.1368  22.045  3.0512  70.934  4.1630 64.026  4.4953 6.908440       6.126873 
1 1 1 1 12 12  o 107.426 3.3812 61.680  3.8753  65.002  6.2402  59.595  4.9444  110.127 5.3111 105.525 4.3917 4.601570       6.891597 
1 1 1 1 12 13  o 92.198  3.2556 45.430  3.2024  42.454  5.1204  47.343  4.1042  88.817  5.4297 94.068  4.0894 -5.251846      6.797408 
1 1 1 1 12 14  o 135.410 3.3196 98.011  4.7958  90.397  7.0197  104.675 6.5674  129.869 5.0663 139.830 4.4021 -9.960892      6.711629 
1 1 1 1 12 15  o 216.935 4.3164 251.948 9.9903  243.855 14.511  259.241 13.775  212.970 6.3864 219.717 5.8761 -6.747314      8.678415 
1 1 1 1 12 16  o 125.529 2.9826 84.210  3.9945  81.910  5.3680  87.064  5.9796  123.708 4.0672 127.505 4.3956 -3.796913      5.988585 
1 1 1 1 12 17  o 130.163 3.5109 90.614  4.8756  96.940  7.7562  86.481  6.2691  134.392 5.4094 127.039 4.6253 7.352585       7.117236 
1 1 1 1 12 18  o 119.903 2.9956 76.843  3.8321  74.014  5.1312  80.411  5.7623  117.575 4.0905 122.515 4.4084 -4.940094      6.013825 
1 1 1 1 12 19  o 181.569 3.5445 176.364 6.8662  169.774 9.1185  184.994 10.435  177.933 4.8033 185.640 5.2684 -7.706787      7.129373 
1 1 1 1 12 20  f 55.386  3.2421 16.460  1.9074  16.673  2.6239  16.222  2.7777  55.600  4.4608 54.791  4.8002 0.8094597      6.552933 
1 1 1 1 12 21  o 58.113  3.3908 18.126  2.0932  18.065  3.2906  18.168  2.7129  57.743  5.4042 58.057  4.4128 -0.3141594     6.976977 
1 1 1 1 12 22  o 104.523 3.1104 58.423  3.4686  51.394  4.8680  65.673  4.9435  97.884  4.6614 110.709 4.1853 -12.82403      6.264624 
1 1 1 1 12 23  o 207.314 4.8529 230.744 10.734  229.858 13.006  232.636 19.009  206.601 5.9004 206.747 8.6175 -0.1465912     10.44400 
1 1 1 1 12 24  o 165.295 3.6043 146.316 6.3562  142.672 9.1118  149.771 8.8711  162.872 5.2437 166.941 4.9807 -4.069489      7.232110 
1 1 1 1 12 25  o 221.324 4.6304 263.179 10.934  263.840 12.693  261.278 21.526  221.328 5.3755 218.217 9.2457 3.111008       10.69481 
1 1 1 1 12 26  o 174.858 4.0918 164.145 7.6335  160.806 8.8320  174.006 15.177  172.868 4.7887 178.459 7.9711 -5.591507      9.298906 
1 1 1 1 12 27  o 100.296 4.8371 54.214  5.1760  51.908  6.8847  57.211  7.8498  97.484  6.6594 102.146 7.2501 -4.662689      9.844339 
1 1 1 1 12 28  o 120.909 3.0904 78.371  3.9866  82.905  5.5672  73.598  5.7114  124.098 4.2049 116.826 4.5822 7.272125       6.219131 
1 1 1 1 12 29  o 107.775 3.3188 62.386  3.8162  59.688  4.7118  67.531  6.5061  105.205 4.1979 111.484 5.4700 -6.279366      6.895144 
1 1 1 1 12 30  o 89.497  3.9798 43.228  3.8001  43.228  3.8001  0.0000  0.0000  89.497  3.9798 ?       ?      0.000000       3.979806 
1 1 1 1 12 31  o 41.469  5.3495 9.5453  2.3116  9.5453  2.3116  0.0000  0.0000  41.469  5.3495 ?       ?      0.000000       5.349508 
1 1 1 1 12 32  o 14.386  6.2743 -0.2337 1.8133  -0.2337 1.8133  0.0000  0.0000  14.386  6.2743 ?       ?      0.000000       6.274328 
1 1 1 1 12 33  o 73.125  5.1493 29.530  3.9917  29.530  3.9917  0.0000  0.0000  73.125  5.1493 ?       ?      0.000000       5.149345 
1 1 1 1 12 34  o 39.841  5.7100 8.9747  2.3577  8.9747  2.3577  0.0000  0.0000  39.841  5.7100 ?       ?      0.000000       5.709990 
1 1 1 1 12 35  o 19.841  7.8542 1.5004  2.4676  1.5004  2.4676  0.0000  0.0000  19.841  7.8542 ?       ?      0.000000       7.854197 
1 1 1 1 12 36  o 46.320  6.6066 12.377  3.1724  12.377  3.1724  0.0000  0.0000  46.320  6.6066 ?       ?      0.000000       6.606628 
1 1 1 1 12 37  o 21.260  7.8328 2.3006  2.3404  2.3006  2.3404  0.0000  0.0000  21.260  7.8328 ?       ?      0.000000       7.832817 
1 1 1 1 12 38  o 51.054  5.1409 14.704  2.7622  12.536  3.2677  20.129  5.1694  46.161  6.8423 57.142  8.7585 -10.98165      11.11437 
1 1 1 1 13 -37 o 23.359  9.2320 2.6237  3.4041  0.0000  0.0000  2.6237  3.4041  ?       ?      23.359  9.2320 0.000000       9.231988 
1 1 1 1 13 -36 o 49.119  18.995 24.390  14.155  24.390  14.155  0.0000  0.0000  49.119  18.995 ?       ?      0.000000       18.99526 
1 1 1 1 13 -35 o 37.358  10.688 9.0886  4.4754  12.838  12.757  8.5625  4.7792  40.896  17.204 36.072  11.223 4.823814       20.54109 
1 1 1 1 13 -34 o 17.952  6.8155 1.4169  1.7998  -0.8549 2.2969  5.0307  2.8969  15.057  6.7834 28.822  8.6953 -13.76470      11.02831 
1 1 1 1 13 -33 o 32.823  4.9422 6.0561  1.6771  4.5464  1.9249  10.812  3.4166  27.864  6.5802 42.774  7.7730 -14.91075      10.18426 
1 1 1 1 13 -32 o 26.648  5.4035 4.0551  1.4837  3.6184  1.7330  5.2537  2.8710  24.940  6.4610 29.619  8.5862 -4.679291      10.74554 
1 1 1 1 13 -31 o 33.625  6.2649 6.4729  2.1648  9.5514  3.2503  4.0186  2.9022  40.380  7.8272 26.593  8.7934 13.78669       11.77233 
1 1 1 1 13 -30 o 18.637  6.4148 1.7843  1.5443  1.3964  1.7649  3.0520  3.1903  17.998  6.7682 24.862  9.1474 -6.864355      11.37903 
1 1 1 1 13 -29 o 55.414  4.1541 16.708  2.4381  16.632  2.5295  17.711  9.1529  55.241  4.3265 51.692  15.425 3.548874       16.01997 
1 1 1 1 13 -28 o 31.365  5.3544 5.4963  1.7275  6.1448  2.0368  3.8345  3.2605  33.040  5.9991 26.947  9.3183 6.092808       11.08245 
1 1 1 1 13 -27 o 38.805  4.7456 8.2585  1.9238  7.2962  2.3059  10.462  3.4893  36.085  6.2136 42.864  7.9218 -6.778538      10.06800 
1 1 1 1 13 -26 o 61.514  4.1336 20.451  2.6971  16.815  3.5816  25.215  4.0992  55.283  6.1780 67.959  5.7064 -12.67640      8.410163 
1 1 1 1 13 -25 o 41.355  4.7425 9.3311  2.0547  6.5428  2.6780  13.321  3.2036  33.951  7.5843 49.176  6.2471 -15.22424      9.825900 
1 1 1 1 13 -24 o 48.752  4.3585 12.872  2.2431  15.275  3.0306  9.9603  3.3357  52.938  5.4434 42.109  7.7088 10.82917       9.437000 
1 1 1 1 13 -23 o 18.163  7.5523 0.4522  2.4159  -0.9137 7.5729  0.6070  2.5491  29.208  12.778 18.888  7.7978 10.31963       14.96957 
1 1 1 1 13 -22 o 90.682  4.2251 44.109  4.0877  43.590  9.0447  44.243  4.5824  88.623  9.7258 90.631  4.7557 -2.007919      10.82621 
1 1 1 1 13 -21 o 167.919 4.5224 151.290 8.1020  168.455 16.008  145.380 9.3940  175.893 8.5305 164.415 5.3553 11.47791       10.07213 
1 1 1 1 13 -20 o 41.012  9.6764 9.5518  4.1656  0.0000  0.0000  9.5518  4.1656  ?       ?      41.012  9.6764 0.000000       9.676407 
1 1 1 1 13 -19 o 189.638 5.6952 193.411 11.523  210.430 18.541  182.702 14.708  196.687 8.8357 183.767 7.5017 12.92029       11.59070 
1 1 1 1 13 -18 o 39.142  7.4109 8.5463  2.9815  13.178  6.5497  7.3357  3.3486  47.915  12.633 36.041  8.7876 11.87426       15.38840 
1 1 1 1 13 -17 f 71.345  4.6756 27.409  3.5393  28.005  7.5617  27.242  4.0051  70.889  10.300 71.027  5.3239 -0.1389389     11.59414 
1 1 1 1 13 -16 o 92.243  4.0112 45.559  3.9476  51.064  8.7974  44.171  4.4173  96.650  8.6221 90.662  4.5816 5.987450       9.763774 
1 1 1 1 13 -15 o 85.453  4.1105 39.101  3.7475  31.443  8.1798  41.136  4.2160  75.185  10.483 87.496  4.5319 -12.31165      11.42020 
1 1 1 1 13 -14 o 93.710  5.5012 47.311  5.4759  39.497  8.4865  52.885  7.1677  84.708  9.5574 98.840  6.8391 -14.13197      11.75234 
1 1 1 1 13 -13 o 130.815 5.5674 91.881  7.7703  109.160 11.536  77.530  10.513  141.984 7.6434 119.420 8.3029 22.56389       11.28541 
1 1 1 1 13 -12 o 203.368 6.3641 222.436 13.808  239.561 20.380  207.902 18.775  210.165 9.0889 195.822 8.9865 14.34312       12.78146 
1 1 1 1 13 -11 o 46.293  8.2087 11.915  3.9059  5.8452  5.9403  16.538  5.1841  35.045  12.539 54.508  9.2445 -19.46377      15.57857 
1 1 1 1 13 -10 o 116.402 5.3843 72.676  6.6868  86.463  10.214  62.336  8.8456  126.400 7.6097 107.214 7.7862 19.18620       10.88732 
1 1 1 1 13 -9  o 76.978  5.7176 31.971  4.6622  23.102  7.3331  37.989  6.0401  64.230  11.103 83.763  6.8180 -19.53276      13.02898 
1 1 1 1 13 -8  o 54.276  8.4913 16.282  4.7559  0.0000  0.0000  16.282  4.7559  ?       ?      54.276  8.4913 0.000000       8.491265 
1 1 1 1 13 -7  o 212.459 8.9755 244.137 20.345  0.0000  0.0000  244.137 20.345  ?       ?      212.459 8.9755 0.000000       8.975490 
1 1 1 1 13 -6  o 270.080 10.501 396.323 30.257  0.0000  0.0000  396.323 30.257  ?       ?      270.080 10.501 0.000000       10.50056 
1 1 1 1 13 -5  o 81.756  4.1470 35.848  3.6054  32.185  7.5176  36.942  4.1088  76.573  9.3992 82.940  4.6623 -6.366211      10.49198 
1 1 1 1 13 -4  o 145.418 3.4210 113.019 5.3076  115.585 7.6745  110.666 7.3482  146.915 4.8962 143.767 4.7907 3.148224       6.850085 
1 1 1 1 13 -3  o 97.051  3.2720 50.331  3.3880  53.564  4.9000  47.369  4.6896  100.038 4.5909 94.070  4.6726 5.968376       6.550565 
1 1 1 1 13 -2  o 54.830  3.6978 16.144  2.1505  13.723  2.9473  18.901  3.1449  50.291  5.5875 59.197  5.0270 -8.906219      7.516064 
1 1 1 1 13 -1  o 72.596  3.3720 28.163  2.6117  24.455  3.5840  32.362  3.8135  67.391  5.0208 77.622  4.6259 -10.23134      6.826979 
1 1 1 1 13 0   o 316.506 6.5859 538.000 22.239  543.697 38.054  535.044 27.407  316.133 11.282 315.074 8.1531 1.059692       13.91994 
1 1 1 1 13 1   o 38.079  4.6940 7.8781  1.8667  6.0244  2.5844  9.9001  2.6991  32.814  7.5402 42.527  6.1255 -9.712242      9.714759 
1 1 1 1 13 2   o 238.185 5.2365 303.941 13.307  306.246 16.593  299.788 22.276  238.807 6.5127 235.612 8.8617 3.194107       10.99745 
1 1 1 1 13 3   o 288.785 6.1178 447.525 18.849  432.698 23.310  475.534 32.039  283.469 7.7075 296.160 10.140 -12.69101      12.73651 
1 1 1 1 13 4   o 50.171  4.5842 13.585  2.4267  11.758  2.9105  17.751  4.3955  46.432  6.0168 56.968  7.4070 -10.53615      9.542824 
1 1 1 1 13 5   o 127.025 3.6936 86.267  5.0056  91.210  6.2901  77.730  8.2660  130.541 4.5163 120.127 6.4735 10.41442       7.893236 
1 1 1 1 13 6   o 35.552  5.3727 6.9253  1.9743  8.2534  2.5149  4.7921  3.1872  38.716  6.3054 29.758  9.1499 8.957905       11.11207 
1 1 1 1 13 7   o 213.566 4.2073 244.051 9.5864  245.456 13.716  242.709 13.404  213.841 6.0120 212.664 5.9075 1.177002       8.428722 
1 1 1 1 13 8   o 169.310 4.4031 153.445 7.9536  138.498 14.900  159.401 9.4058  159.811 8.7724 172.462 5.1118 -12.65129      10.15314 
1 1 1 1 13 9   o 67.701  3.1922 24.496  2.3057  27.814  3.2834  21.268  3.2385  71.959  4.2964 62.819  4.8702 9.140862       6.494433 
1 1 1 1 13 10  o 42.664  4.5750 9.8590  2.0500  8.4641  2.4425  13.183  3.7705  39.254  6.0247 48.914  7.4613 -9.659622      9.589996 
1 1 1 1 13 11  o 123.699 3.2080 81.791  4.2337  77.201  6.0532  86.186  5.9238  120.038 4.7265 126.870 4.3764 -6.832207      6.441484 
1 1 1 1 13 12  f 127.618 3.2053 87.060  4.3642  90.589  6.2212  83.641  6.1238  130.049 4.4837 124.950 4.5936 5.098946       6.419139 
1 1 1 1 13 13  o 82.432  2.9059 36.312  2.5556  35.832  3.4437  36.900  3.8128  81.824  3.9448 82.896  4.3261 -1.071480      5.854632 
1 1 1 1 13 14  o 65.485  3.4521 22.998  2.4033  24.872  3.0113  19.711  3.9887  68.028  4.1691 60.207  6.3030 7.820423       7.557073 
1 1 1 1 13 15  o 55.174  3.7579 16.365  2.1989  19.694  2.8236  11.236  3.5053  60.469  4.4070 45.015  7.5671 15.45396       8.756891 
1 1 1 1 13 16  o 83.634  3.4748 37.417  3.1005  35.967  3.9202  39.839  5.0670  81.797  4.5094 85.938  5.5561 -4.140373      7.155791 
1 1 1 1 13 17  o 133.282 3.4556 95.031  4.9138  93.933  5.8894  97.547  8.9140  132.425 4.1685 134.612 6.2068 -2.187683      7.476624 
1 1 1 1 13 18  o 114.009 3.5447 69.551  4.3116  68.938  5.4111  70.616  7.1358  113.403 4.4723 114.429 5.8647 -1.026001      7.375349 
1 1 1 1 13 19  f 15.332  6.2386 0.4924  1.6022  1.4032  2.3753  -0.2680 2.1703  20.069  7.7757 15.991  6.9196 4.078262       10.40879 
1 1 1 1 13 20  o 63.095  3.8303 21.397  2.5662  21.971  3.5731  20.785  3.6879  63.724  5.3037 61.909  5.6455 1.815361       7.746035 
1 1 1 1 13 21  o 67.003  3.7186 24.116  2.6478  22.389  3.7118  25.905  3.7783  64.286  5.4635 69.239  5.1517 -4.952515      7.509326 
1 1 1 1 13 22  o 63.181  4.4696 21.531  2.9934  21.531  2.9934  0.0000  0.0000  63.181  4.4696 ?       ?      0.000000       4.469562 
1 1 1 1 13 23  o 32.847  5.3489 5.9577  1.8100  9.1200  2.3481  1.3281  2.8411  40.771  5.5417 21.142  8.4092 19.62930       10.07105 
1 1 1 1 13 24  o 77.772  2.9306 32.373  2.4317  30.493  3.2611  34.727  3.6494  75.255  4.0768 80.288  4.2758 -5.033035      5.907867 
1 1 1 1 13 25  o 86.016  3.6748 39.705  3.3724  41.512  3.9890  35.177  6.3139  87.862  4.2554 79.892  7.4952 7.970291       8.618925 
1 1 1 1 13 26  o 88.537  2.9470 42.002  2.7837  39.507  4.0008  44.343  3.8756  85.525  4.3995 90.801  4.0006 -5.276733      5.946483 
1 1 1 1 13 27  o 90.684  3.4507 44.186  3.3386  48.943  6.6793  42.602  3.8547  94.296  6.6825 88.920  4.0631 5.375679       7.820789 
1 1 1 1 13 28  o 30.032  4.1398 4.9584  1.2912  4.1924  2.0263  5.4821  1.6754  27.061  6.9744 31.364  5.1881 -4.303362      8.692416 
1 1 1 1 13 29  o 83.796  3.6119 37.870  3.2291  41.112  3.6901  27.271  6.6719  87.212  3.9659 68.517  9.3728 18.69557       10.17732 
1 1 1 1 13 30  o 12.131  5.6042 -1.2831 1.7003  -0.5076 1.9326  -3.9402 3.5771  14.383  6.3674 16.141  7.6661 -1.757955      9.965627 
1 1 1 1 13 31  o 50.072  3.2814 13.592  1.7433  15.498  2.4287  11.566  2.5038  53.184  4.3175 45.596  5.2422 7.588047       6.791319 
1 1 1 1 13 32  o 72.055  3.8175 28.276  2.9243  30.410  3.3337  21.153  6.0904  74.570  4.2074 58.820  10.067 15.75083       10.91085 
1 1 1 1 13 33  o 26.489  6.5239 4.1071  1.8315  2.4939  2.0451  10.645  4.1170  21.470  7.3824 41.507  9.5019 -20.03735      12.03267 
1 1 1 1 13 34  o 20.963  7.0385 2.4233  1.8580  2.9730  2.0907  0.3589  4.0517  22.857  7.4590 21.643  9.4099 1.214031       12.00760 
1 1 1 1 13 35  o 40.315  6.8742 9.5120  2.8507  7.9484  3.1378  16.902  6.8215  36.079  8.3215 49.356  12.834 -13.27702      15.29587 
1 1 1 1 13 36  o 67.235  5.2028 25.375  3.7031  25.405  4.1970  25.270  7.8682  66.771  5.9540 60.466  12.605 6.304726       13.94053 
1 1 1 1 13 37  o 17.915  7.0423 1.3180  1.9708  1.8794  2.0786  -3.6759 6.1994  19.545  7.3461 21.666  10.231 -2.121437      12.59518 
1 1 1 1 14 -35 o 58.504  5.8231 19.576  3.5864  28.911  16.602  19.119  3.6731  49.179  20.055 57.653  6.0624 -8.473309      20.95081 
1 1 1 1 14 -34 o 49.188  5.1541 13.611  2.6646  8.0077  4.3018  17.099  3.3941  34.956  10.607 54.766  5.9022 -19.81013      12.13874 
1 1 1 1 14 -33 o 59.453  4.7216 19.618  2.9703  19.774  4.5705  19.503  3.9080  58.002  7.5661 58.366  6.3796 -0.3648109     9.896748 
1 1 1 1 14 -32 o 47.542  3.9784 12.416  1.9994  12.230  2.2965  12.998  4.0641  46.939  4.6469 46.435  8.5174 0.5041695      9.702564 
1 1 1 1 14 -31 o 52.841  4.7897 15.474  2.6709  16.979  3.9629  14.222  3.6155  54.270  7.0080 49.599  7.0291 4.670830       9.925773 
1 1 1 1 14 -30 o 17.346  6.2999 1.4373  1.5062  1.4782  1.7640  1.3273  2.8938  18.115  6.7756 20.612  8.3852 -2.496729      10.78053 
1 1 1 1 14 -29 o 46.412  4.0301 11.782  1.9758  11.548  2.7432  12.033  2.8480  45.359  5.8016 46.276  5.9030 -0.9169197     8.276686 
1 1 1 1 14 -28 o 90.492  3.2798 44.144  3.1666  44.421  4.3533  43.834  4.6144  90.354  4.5160 89.499  4.8507 0.8550644      6.627445 
1 1 1 1 14 -27 o 80.070  4.2531 34.820  3.6202  34.061  3.8683  40.173  10.274  79.069  4.6055 81.196  12.240 -2.127129      13.07763 
1 1 1 1 14 -26 o 50.905  4.2328 14.097  2.2780  12.436  3.0137  16.312  3.4796  47.280  6.1179 54.243  6.1195 -6.963371      8.653112 
1 1 1 1 14 -25 o 51.143  4.1428 14.192  2.2411  14.651  2.7559  13.297  3.8505  51.759  5.0552 48.505  7.6975 3.253326       9.209096 
1 1 1 1 14 -24 o 14.638  6.2974 -0.0985 1.7764  -1.2887 2.2729  1.7694  2.8474  14.667  6.6636 21.899  8.5054 -7.232252      10.80490 
1 1 1 1 14 -23 o 26.059  8.6467 3.5953  2.8052  0.0000  0.0000  3.5953  2.8052  ?       ?      26.059  8.6467 0.000000       8.646663 
1 1 1 1 14 -22 f 82.210  4.5490 36.469  3.9744  0.0000  0.0000  36.469  3.9744  ?       ?      82.210  4.5490 0.000000       4.549019 
1 1 1 1 14 -21 o 39.299  7.2379 8.6488  2.9229  0.0000  0.0000  8.6488  2.9229  ?       ?      39.299  7.2379 0.000000       7.237872 
1 1 1 1 14 -20 o 95.014  5.7613 48.864  5.8127  58.255  9.4253  43.101  7.3840  102.881 8.6676 88.642  7.8903 14.23901       11.72113 
1 1 1 1 14 -19 o 54.824  6.0065 16.398  3.4558  20.097  7.4941  15.399  3.8946  59.036  12.297 52.875  7.0817 6.160950       14.19079 
1 1 1 1 14 -18 o 90.967  4.8447 44.562  4.6850  0.0000  0.0000  44.562  4.6850  ?       ?      90.967  4.8447 0.000000       4.844707 
1 1 1 1 14 -17 o 56.455  5.0709 17.255  3.0217  14.960  7.2293  17.741  3.3262  50.833  13.209 57.174  5.5216 -6.341240      14.31686 
1 1 1 1 14 -16 o 135.033 4.2864 97.732  6.1753  92.155  12.448  99.552  7.1123  129.771 9.0472 136.186 4.8950 -6.415039      10.28650 
1 1 1 1 14 -15 o 126.430 5.1493 85.839  6.9458  69.634  11.729  94.591  8.6197  112.479 9.8738 132.543 6.0956 -20.06359      11.60379 
1 1 1 1 14 -14 o 97.160  4.9325 50.788  5.0963  64.764  9.1365  44.475  6.1403  109.076 7.9046 90.636  6.3908 18.44096       10.16489 
1 1 1 1 14 -13 o 219.817 6.3202 260.243 14.822  260.007 22.786  260.417 19.516  218.268 9.7850 219.114 8.3481 -0.8455963     12.86222 
1 1 1 1 14 -12 f 32.259  8.0742 5.8547  2.7723  1.8714  7.2749  6.5314  2.9986  31.748  13.145 34.048  8.3244 -2.299614      15.55940 
1 1 1 1 14 -11 o 38.176  7.0772 8.1081  2.7764  8.8371  6.2147  7.9264  3.1032  40.213  12.837 37.580  7.9861 2.633305       15.11823 
1 1 1 1 14 -10 o 61.544  6.4120 20.607  4.1484  18.519  6.9521  21.761  5.1697  57.049  11.811 62.964  7.8673 -5.915649      14.19142 
1 1 1 1 14 -9  o 318.025 6.6515 544.781 22.569  603.143 40.858  519.156 27.074  331.419 11.555 309.683 8.1942 21.73566       14.16563 
1 1 1 1 14 -8  f 191.609 4.8988 196.865 10.015  189.324 18.790  199.857 11.836  186.365 9.4812 192.872 5.7518 -6.506866      11.08948 
1 1 1 1 14 -7  o 20.439  8.0459 1.2995  2.5760  3.1260  6.5569  0.9661  2.8013  32.034  12.765 20.426  8.2717 11.60845       15.21031 
1 1 1 1 14 -6  o 159.300 4.3813 135.910 7.4463  137.516 14.270  135.309 8.7289  159.175 8.4330 158.827 5.1512 0.3478088      9.881836 
1 1 1 1 14 -5  o 105.447 3.9621 59.504  4.4574  65.334  9.2026  57.717  5.0949  109.695 7.9164 103.793 4.6009 5.901947       9.156257 
1 1 1 1 14 -4  o 250.634 4.8535 336.687 12.978  333.052 18.575  340.154 18.141  248.644 7.0022 251.363 6.7644 -2.719025      9.735874 
1 1 1 1 14 -3  o 168.461 3.7366 151.809 6.7159  152.546 9.7458  151.143 9.2677  168.612 5.4175 167.878 5.1744 0.7346039      7.491574 
1 1 1 1 14 -2  o 171.535 4.2406 157.520 7.7607  131.117 12.886  172.549 9.7217  155.857 7.7492 179.394 5.0794 -23.53719      9.265536 
1 1 1 1 14 -1  o 78.721  3.6941 33.147  3.1026  24.909  4.6586  39.713  4.1592  67.745  6.5261 85.989  4.5498 -18.24310      7.955537 
1 1 1 1 14 0   o 93.874  3.6020 47.129  3.6076  48.413  5.6046  46.221  4.7139  94.818  5.5647 92.754  4.7797 2.063522       7.335619 
1 1 1 1 14 1   o 195.097 4.0573 203.701 8.4451  206.234 12.125  201.315 11.769  195.977 5.7991 193.648 5.6965 2.328735       8.128951 
1 1 1 1 14 2   o 132.827 3.9404 94.404  5.5840  91.375  7.0347  99.564  9.1812  130.550 5.0506 136.081 6.3238 -5.531418      8.093106 
1 1 1 1 14 3   o 109.697 3.2555 64.327  3.8101  58.979  5.4621  69.396  5.3175  104.900 4.8804 113.839 4.3781 -8.939293      6.556441 
1 1 1 1 14 4   o 88.399  3.2836 41.776  3.0969  35.965  4.4250  47.355  4.3356  81.740  5.0995 94.042  4.3212 -12.30209      6.684114 
1 1 1 1 14 5   o 101.672 3.1977 55.258  3.4687  53.043  4.9700  57.362  4.8434  99.495  4.6820 103.494 4.3864 -3.999535      6.415717 
1 1 1 1 14 6   o 152.393 3.4549 124.192 5.6172  120.025 8.0483  128.150 7.8435  149.605 5.0423 154.632 4.7543 -5.026291      6.930276 
1 1 1 1 14 7   o 159.489 3.5858 136.061 6.1015  134.225 8.7321  137.812 8.5291  158.178 5.1742 160.309 4.9868 -2.131531      7.186149 
1 1 1 1 14 8   o 77.833  4.0396 32.517  3.3430  20.504  6.8142  36.324  3.8364  60.346  10.989 82.232  4.3886 -21.88629      11.83262 
1 1 1 1 14 9   o 157.665 3.5618 132.976 5.9914  128.448 8.5165  137.412 8.4304  154.721 5.1593 160.068 4.9365 -5.347137      7.140550 
1 1 1 1 14 10  o 144.238 5.0165 111.611 7.7197  111.611 7.7197  0.0000  0.0000  144.238 5.0165 ?       ?      0.000000       5.016460 
1 1 1 1 14 11  o 114.600 3.7371 70.285  4.5692  69.343  5.5628  72.240  8.0111  113.737 4.5842 115.626 6.5206 -1.888542      7.970784 
1 1 1 1 14 12  o 151.523 4.0275 122.944 6.5109  120.464 8.0376  127.677 11.104  149.827 5.0282 153.880 6.7635 -4.052597      8.427808 
1 1 1 1 14 13  o 75.717  3.2142 30.659  2.5965  27.811  3.7474  33.290  3.6009  71.829  4.9196 78.705  4.3047 -6.876137      6.537035 
1 1 1 1 14 14  o 96.479  3.1914 49.779  3.2850  49.321  4.6186  50.248  4.6732  95.915  4.5134 96.811  4.5245 -0.8959656     6.390766 
1 1 1 1 14 15  o 41.742  4.4430 9.4453  1.9483  10.875  2.9631  8.3566  2.5859  44.475  6.4315 38.873  6.4617 5.601540       9.116936 
1 1 1 1 14 16  o 100.868 2.9969 54.401  3.2251  48.664  4.2939  61.828  4.8850  95.292  4.2235 107.405 4.2630 -12.11346      6.000949 
1 1 1 1 14 17  o 31.082  4.8009 5.3051  1.5408  4.7608  2.1361  5.8954  2.2245  29.110  6.9702 32.474  6.6445 -3.364244      9.629814 
1 1 1 1 14 18  o 59.755  3.4100 19.173  2.1649  16.941  2.9269  21.869  3.2169  55.942  4.9553 63.645  4.7723 -7.702564      6.879606 
1 1 1 1 14 19  o 30.441  6.0250 5.1689  1.8875  3.5773  3.0475  6.1594  2.4041  26.507  9.0139 33.123  7.0209 -6.616140      11.42556 
1 1 1 1 14 20  o 74.911  3.1808 30.037  2.5422  27.054  3.3699  33.975  3.8726  70.839  4.4820 79.396  4.5913 -8.557068      6.416254 
1 1 1 1 14 21  o 132.751 3.7356 94.492  5.2908  94.874  6.1087  93.347  10.584  132.906 4.3081 130.681 7.6245 2.225021       8.757443 
1 1 1 1 14 22  o 173.732 3.4668 161.809 6.4258  166.378 8.6082  156.059 9.6569  175.842 4.5884 170.049 5.3228 5.793259       7.027512 
1 1 1 1 14 23  f 110.021 3.0402 64.851  3.5686  60.539  4.7901  70.230  5.3497  106.087 4.2322 114.227 4.3897 -8.140358      6.097593 
1 1 1 1 14 24  o 9.7619  4.6468 -1.6923 1.3289  -1.7531 2.0054  -1.6447 1.7744  12.926  6.0111 12.044  5.6186 0.8824892      8.228164 
1 1 1 1 14 25  o 149.050 3.6963 119.526 5.8780  119.781 8.9394  119.332 7.8016  148.371 5.6472 148.441 4.9261 -0.7005310E-01 7.493860 
1 1 1 1 14 26  o 34.036  4.4115 6.3677  1.5643  4.8466  2.5982  7.2326  1.9592  29.006  8.0903 36.108  5.2385 -7.102285      9.638188 
1 1 1 1 14 27  o 72.979  3.0908 28.642  2.4065  30.581  3.7126  27.237  3.1603  74.885  4.6702 70.805  4.2023 4.079819       6.282513 
1 1 1 1 14 28  o 43.732  3.6941 10.409  1.7074  12.963  2.5508  8.3359  2.2983  48.465  5.0052 38.525  5.7691 9.940479       7.637741 
1 1 1 1 14 29  o 16.179  5.5306 1.3434  1.1473  2.0032  1.8813  0.9527  1.4477  19.921  7.0642 15.750  6.0793 4.171178       9.319954 
1 1 1 1 14 30  o 45.134  3.5586 11.104  1.6997  9.3684  2.6835  12.266  2.1965  40.456  6.4327 47.191  4.4138 -6.735626      7.801376 
1 1 1 1 14 31  o 29.030  5.0105 4.7679  1.4958  7.6735  2.2907  2.6079  1.9750  36.600  6.0795 21.710  7.2571 14.88927       9.467089 
1 1 1 1 14 32  o 24.044  7.1560 3.3844  1.9719  4.2112  2.1798  -0.3388 4.6259  26.611  7.4061 22.053  9.8026 4.557859       12.28582 
1 1 1 1 14 33  o 42.780  5.1756 10.297  2.3142  10.818  2.6886  8.8048  4.5464  43.519  5.9462 36.735  10.850 6.783699       12.37223 
1 1 1 1 14 34  o 45.253  4.7028 11.439  2.2374  10.709  2.4434  15.228  5.5671  43.473  5.3831 47.972  11.098 -4.498680      12.33448 
1 1 1 1 14 35  o 29.901  10.717 5.6697  4.3411  9.8652  7.9381  3.8796  5.1851  36.480  14.192 27.594  11.225 8.886477       18.09468 
1 1 1 1 15 -34 o 34.197  11.405 8.2056  4.8782  0.0000  0.0000  8.2056  4.8782  ?       ?      34.197  11.405 0.000000       11.40502 
1 1 1 1 15 -33 o 54.553  7.0926 17.565  4.0304  15.388  5.2562  20.672  6.2790  48.376  10.487 55.856  10.928 -7.480026      15.14553 
1 1 1 1 15 -32 o 34.125  5.9429 6.7391  2.0851  9.0887  2.3277  -2.8033 4.6908  39.893  5.6250 19.584  9.1360 20.30906       10.72883 
1 1 1 1 15 -31 o 31.978  6.6523 6.0160  2.1957  6.9702  2.4976  2.7703  4.6066  34.302  7.0601 25.815  10.550 8.486506       12.69408 
1 1 1 1 15 -30 o 33.165  5.5315 6.2751  1.8883  7.1082  2.0485  1.5643  4.8713  35.306  5.6273 24.732  10.528 10.57372       11.93745 
1 1 1 1 15 -29 o 57.160  3.9946 17.897  2.4207  17.791  2.6097  18.554  6.4802  56.858  4.3346 53.407  11.696 3.450802       12.47384 
1 1 1 1 15 -28 o 39.610  6.0356 8.9263  2.4700  8.9263  2.4700  0.0000  0.0000  39.610  6.0356 ?       ?      0.000000       6.035628 
1 1 1 1 15 -27 o 71.655  4.0191 27.981  3.0602  27.555  3.8941  28.668  4.9484  70.606  5.2061 71.298  6.5794 -0.6922073     8.390036 
1 1 1 1 15 -26 o 72.329  3.4571 28.248  2.6678  25.777  3.6377  31.123  3.9241  68.471  5.0145 75.313  4.9106 -6.841995      7.018526 
1 1 1 1 15 -25 o 50.060  4.8169 13.763  2.5409  11.177  4.7090  14.826  3.0180  42.968  10.387 51.736  5.5546 -8.767933      11.77874 
1 1 1 1 15 -24 o 30.526  7.5158 5.3854  2.4314  5.8106  6.2522  5.3097  2.6391  33.788  12.732 30.256  8.0390 3.532108       15.05796 
1 1 1 1 15 -23 o 31.301  7.0831 5.6057  2.3102  8.6848  6.5208  5.1637  2.4704  38.714  13.185 29.957  7.6903 8.757122       15.26398 
1 1 1 1 15 -22 o 67.217  4.6151 24.514  3.2896  25.946  7.6345  24.188  3.6454  66.648  11.129 66.624  5.1690 0.2397156E-01  12.27100 
1 1 1 1 15 -21 o 49.513  5.9475 13.496  3.0789  0.0000  0.0000  13.496  3.0789  ?       ?      49.513  5.9475 0.000000       5.947526 
1 1 1 1 15 -20 o 103.038 4.0287 57.057  4.4288  55.194  9.8938  57.524  4.9528  99.312  9.4516 103.366 4.4910 -4.054268      10.46434 
1 1 1 1 15 -19 o 37.157  7.9800 7.8319  3.0690  8.3631  6.8828  7.7000  3.4288  39.316  13.542 36.694  8.8588 2.622139       16.18217 
1 1 1 1 15 -18 o 145.174 4.9034 113.441 7.5947  0.0000  0.0000  113.441 7.5947  ?       ?      145.174 4.9034 0.000000       4.903375 
1 1 1 1 15 -17 o 46.404  6.4091 11.860  3.0884  0.0000  0.0000  11.860  3.0884  ?       ?      46.404  6.4091 0.000000       6.409086 
1 1 1 1 15 -16 o 99.123  4.5819 52.766  4.8455  0.0000  0.0000  52.766  4.8455  ?       ?      99.123  4.5819 0.000000       4.581878 
1 1 1 1 15 -15 o 59.712  5.0259 19.298  3.1720  22.395  7.2930  18.575  3.5227  62.735  11.312 58.450  5.7224 4.285439       12.67730 
1 1 1 1 15 -14 o 109.016 4.1000 63.703  4.7687  67.555  10.205  62.627  5.3938  111.022 8.6849 108.013 4.6806 3.009125       9.865874 
1 1 1 1 15 -13 o 96.467  4.1371 49.876  4.2579  61.054  9.4182  47.005  4.7736  105.636 8.4267 93.452  4.8041 12.18482       9.699913 
1 1 1 1 15 -12 o 117.088 4.2669 73.489  5.3303  62.042  10.822  77.156  6.1247  106.124 9.6643 119.898 4.7879 -13.77457      10.78533 
1 1 1 1 15 -11 o 158.447 4.4359 134.613 7.4987  116.683 14.503  141.156 8.7607  145.952 9.3630 162.126 5.0648 -16.17294      10.64506 
1 1 1 1 15 -10 o 236.942 10.239 307.572 25.884  307.572 25.884  0.0000  0.0000  236.942 10.239 ?       ?      0.000000       10.23916 
1 1 1 1 15 -9  o 46.464  7.6695 11.982  3.6693  9.9706  6.5075  12.920  4.4430  42.260  13.087 47.984  9.0095 -5.723915      15.88880 
1 1 1 1 15 -8  o 175.739 5.6848 166.082 10.659  156.211 16.755  172.791 13.814  169.055 9.3256 178.808 7.2413 -9.752670      11.80692 
1 1 1 1 15 -7  o 58.019  6.7366 18.393  4.0923  9.7578  8.0106  21.442  4.7604  42.924  14.614 62.591  7.2638 -19.66642      16.31966 
1 1 1 1 15 -6  o 114.350 4.1027 70.039  5.0052  73.625  10.367  68.949  5.7155  116.192 8.4202 113.381 4.7248 2.811607       9.655254 
1 1 1 1 15 -5  o 99.662  4.1321 53.203  4.3936  49.637  9.1344  54.276  5.0114  95.105  9.1138 100.605 4.6689 -5.499992      10.24016 
1 1 1 1 15 -4  o 139.912 5.2043 105.101 7.7686  102.066 12.625  106.950 9.8551  136.831 8.6935 140.871 6.5571 -4.040482      10.88916 
1 1 1 1 15 -3  o 101.234 3.4064 54.821  3.6792  49.736  5.1908  59.954  5.2156  96.132  5.0791 105.745 4.6229 -9.613617      6.867896 
1 1 1 1 15 -2  o 94.508  3.4218 47.778  3.4502  44.213  4.9778  51.075  4.7864  90.608  5.1708 97.605  4.5964 -6.997528      6.918328 
1 1 1 1 15 -1  o 83.703  3.6828 37.494  3.2889  36.417  5.0773  38.273  4.3170  82.093  5.8349 84.337  4.8178 -2.243538      7.566872 
1 1 1 1 15 0   o 72.399  3.5326 28.044  2.7287  25.356  3.7953  30.920  3.9259  68.527  5.2307 75.765  4.8827 -7.238441      7.155475 
1 1 1 1 15 1   o 129.711 3.9527 90.084  5.4701  86.505  6.8525  96.371  9.0818  126.960 5.0589 133.771 6.3634 -6.811440      8.129252 
1 1 1 1 15 2   o 149.439 3.5343 119.483 5.6350  120.542 8.0685  118.474 7.8732  149.872 5.0460 148.594 4.9662 1.277435       7.079965 
1 1 1 1 15 3   o 93.065  3.3297 46.324  3.3061  46.442  4.6920  46.209  4.6591  92.937  4.7478 92.706  4.7262 0.2305832      6.699194 
1 1 1 1 15 4   o 72.280  3.7061 28.034  2.8484  23.753  4.5830  30.729  3.6360  66.069  6.5896 75.578  4.5301 -9.509254      7.996506 
1 1 1 1 15 5   o 143.377 4.8204 110.276 7.3738  0.0000  0.0000  110.276 7.3738  ?       ?      143.377 4.8204 0.000000       4.820446 
1 1 1 1 15 6   f 126.950 3.7157 86.262  5.0326  85.688  8.3087  86.595  6.3248  126.155 6.1731 127.072 4.6653 -0.9165268     7.737699 
1 1 1 1 15 7   o 199.108 4.5920 212.579 9.7546  193.899 16.279  223.043 12.184  189.143 8.0673 203.692 5.6066 -14.54895      9.824176 
1 1 1 1 15 8   o 48.335  4.7851 12.655  2.4352  16.618  5.0088  11.428  2.7867  54.613  8.9031 45.727  5.8458 8.885765       10.65076 
1 1 1 1 15 9   o 110.748 3.2607 65.604  3.8527  63.466  5.5082  67.652  5.3907  108.766 4.7468 112.327 4.4982 -3.561783      6.539534 
1 1 1 1 15 10  o 174.680 4.4130 163.588 8.2243  163.592 10.122  163.578 14.107  174.456 5.4384 173.822 7.6070 0.6348267      9.351112 
1 1 1 1 15 11  o 78.117  3.2932 32.645  2.7446  32.952  3.8608  32.331  3.9025  78.239  4.6461 77.480  4.7438 0.7590714      6.640002 
1 1 1 1 15 12  o 17.193  6.5424 1.1188  1.6610  0.3059  2.1696  2.2698  2.5817  17.062  7.1308 22.591  8.2412 -5.529045      10.89801 
1 1 1 1 15 13  o 77.490  3.2053 32.123  2.6499  33.492  3.5290  30.353  4.0125  78.933  4.2057 75.004  5.0436 3.929359       6.567048 
1 1 1 1 15 14  o 107.272 3.0740 61.552  3.5181  65.758  4.8763  56.985  5.0807  110.757 4.1266 103.040 4.6216 7.716530       6.195811 
1 1 1 1 15 15  o 93.427  3.0189 46.691  3.0092  45.151  4.0518  48.584  4.4937  91.763  4.1386 95.152  4.4265 -3.388741      6.059865 
1 1 1 1 15 16  o 126.810 3.5462 86.128  4.7978  88.043  5.6916  81.428  8.9182  128.114 4.1640 122.448 6.8541 5.666573       8.019858 
1 1 1 1 15 17  o 102.823 3.5477 56.645  3.8919  53.979  4.6000  63.359  7.3010  100.273 4.2998 108.051 6.3613 -7.778275      7.678177 
1 1 1 1 15 18  o 125.628 4.1648 84.739  5.5822  81.477  6.9051  90.892  9.4835  122.949 5.2641 129.207 6.9045 -6.258034      8.682360 
1 1 1 1 15 19  o 54.545  5.8914 16.277  3.3740  19.286  4.1795  10.647  5.7169  59.216  6.7353 42.762  12.027 16.45427       13.78445 
1 1 1 1 15 20  o 139.456 5.5181 105.193 8.2101  96.762  11.975  112.673 11.278  132.245 8.5326 143.368 7.3987 -11.12338      11.29361 
1 1 1 1 15 21  o 76.066  3.7239 31.086  3.0221  33.906  5.2372  29.679  3.7004  78.690  6.2907 74.022  4.7101 4.667755       7.858640 
1 1 1 1 15 22  o 53.913  4.1015 15.747  2.3415  19.124  4.0167  14.008  2.8817  58.814  6.5104 50.532  5.4304 8.282372       8.477913 
1 1 1 1 15 23  o 63.821  4.1405 22.070  2.8040  28.142  5.9995  20.373  3.1718  70.677  8.1028 61.114  4.9059 9.562874       9.472215 
1 1 1 1 15 24  o 24.905  7.4029 3.5098  2.1113  -1.6048 8.2351  3.8697  2.1843  28.722  12.900 26.034  7.4726 2.687643       14.90843 
1 1 1 1 15 25  o 39.809  5.2873 8.8044  2.1901  1.3078  5.1425  10.465  2.4206  25.776  10.887 43.442  5.3347 -17.66640      12.12406 
1 1 1 1 15 26  o 46.516  4.5365 11.889  2.2227  24.045  8.2913  10.948  2.3072  61.211  13.092 44.498  4.9434 16.71321       13.99445 
1 1 1 1 15 27  o 14.831  5.9436 0.6515  1.4301  3.8225  7.3249  0.5259  1.4581  31.458  13.121 14.603  5.9478 16.85503       14.40646 
1 1 1 1 15 28  f 83.598  3.6977 37.931  3.2981  37.999  4.8586  37.873  4.4914  82.632  5.5432 82.749  5.1124 -0.1173935     7.540765 
1 1 1 1 15 29  o 47.615  3.7146 12.397  1.8721  13.891  3.4321  11.764  2.2337  49.141  6.7226 46.075  4.6056 3.065628       8.148911 
1 1 1 1 15 30  o 37.135  3.7445 7.5806  1.4633  5.3673  2.2309  9.2519  1.9386  30.074  7.0718 40.800  4.5300 -10.72605      8.398287 
1 1 1 1 15 31  o 37.495  4.2382 7.8007  1.6657  6.4615  3.0211  8.3857  1.9965  32.372  8.6010 38.628  4.9590 -6.256359      9.928180 
1 1 1 1 15 32  o 30.266  4.9230 5.2007  1.5351  4.4146  2.1940  5.9544  2.1485  27.065  7.3903 31.779  6.5544 -4.713951      9.878062 
1 1 1 1 15 33  o 45.803  3.7725 11.560  1.8271  9.5635  2.6248  13.436  2.5450  40.508  6.2764 48.867  4.9497 -8.358608      7.993284 
1 1 1 1 15 34  o 41.457  4.3004 9.6127  1.8744  5.2515  3.0529  12.251  2.3747  28.677  8.9779 46.574  4.8502 -17.89657      10.20423 
1 1 1 1 16 -32 o 24.000  7.0832 3.4884  1.9383  1.9196  2.2340  8.2670  3.8988  19.858  7.5801 35.153  9.9479 -15.29545      12.50675 
1 1 1 1 16 -31 o 16.818  6.4663 1.2217  1.6331  2.0364  2.0030  -0.3935 2.8204  19.851  7.2565 17.217  7.6535 2.634542       10.54665 
1 1 1 1 16 -30 o 59.969  3.7914 19.737  2.4133  20.323  3.1059  18.843  3.8337  60.319  4.8677 57.153  6.3969 3.165672       8.038319 
1 1 1 1 16 -29 o 37.403  6.7925 8.2156  2.6107  6.9000  5.0714  8.6899  3.0452  32.773  11.601 37.991  7.7750 -5.217628      13.96527 
1 1 1 1 16 -28 o 17.931  8.0145 -0.6875 3.1373  1.5637  4.3398  -3.1520 4.5406  23.727  10.011 19.068  8.9257 4.659147       13.41191 
1 1 1 1 16 -27 o 77.134  3.2702 32.232  2.6912  30.924  3.7260  33.658  3.8913  74.819  4.6915 78.065  4.6939 -3.246689      6.636510 
1 1 1 1 16 -26 o 80.748  3.3707 35.313  2.9039  39.317  4.1006  31.286  4.1128  84.564  4.5619 75.089  5.1652 9.474724       6.891303 
1 1 1 1 16 -25 o 91.597  3.3092 45.357  3.2339  42.353  4.4472  48.726  4.7110  87.772  4.7669 94.315  4.6818 -6.543304      6.681522 
1 1 1 1 16 -24 f 42.564  5.4149 10.119  2.4033  16.812  4.5869  7.5871  2.8216  53.665  8.2777 35.998  7.5861 17.66674       11.22800 
1 1 1 1 16 -23 o 59.393  7.9968 20.285  4.9385  20.285  4.9385  0.0000  0.0000  59.393  7.9968 ?       ?      0.000000       7.996803 
1 1 1 1 16 -22 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?        
1 1 1 1 16 -21 o 119.281 5.7013 77.804  7.2555  91.306  11.723  69.420  9.2373  126.916 8.7103 111.235 7.8336 15.68133       11.71471 
1 1 1 1 16 -20 o 95.258  9.7674 51.967  9.7863  51.967  9.7863  0.0000  0.0000  95.258  9.7674 ?       ?      0.000000       9.767375 
1 1 1 1 16 -19 o 57.719  7.0538 18.547  4.2534  30.592  7.4749  12.780  5.1724  73.098  9.8342 46.554  10.645 26.54373       14.49253 
1 1 1 1 16 -18 o 48.132  5.4432 12.706  2.7461  4.8265  7.5755  13.898  2.9465  34.753  13.760 50.331  5.5810 -15.57812      14.84905 
1 1 1 1 16 -17 o 103.906 4.1240 58.069  4.5718  61.870  10.519  57.184  5.0764  105.052 9.4872 103.004 4.6193 2.048210       10.55204 
1 1 1 1 16 -16 o 109.756 4.0785 64.736  4.7759  76.750  10.351  61.486  5.3831  117.905 8.2814 106.833 4.7229 11.07211       9.533429 
1 1 1 1 16 -15 o 52.476  8.2540 15.429  4.4685  9.5098  7.1143  19.286  5.7427  41.281  13.773 58.379  9.5504 -17.09793      16.76054 
1 1 1 1 16 -14 o 56.432  5.1648 17.299  3.0751  19.909  7.2076  16.718  3.4001  58.593  11.935 55.327  5.8487 3.265862       13.29120 
1 1 1 1 16 -13 o 113.663 4.7693 69.475  5.7836  0.0000  0.0000  69.475  5.7836  ?       ?      113.663 4.7693 0.000000       4.769281 
1 1 1 1 16 -12 o 93.862  4.7914 47.480  4.7822  0.0000  0.0000  47.480  4.7822  ?       ?      93.862  4.7914 0.000000       4.791360 
1 1 1 1 16 -11 o 214.042 6.0487 247.263 13.813  0.0000  0.0000  247.263 13.813  ?       ?      214.042 6.0487 0.000000       6.048666 
1 1 1 1 16 -10 o 82.222  5.9267 36.637  5.1642  30.747  8.2557  40.423  6.6191  73.916  10.786 86.058  7.2773 -12.14182      13.01174 
1 1 1 1 16 -9  o 171.718 4.5665 158.278 8.3661  172.943 16.240  152.980 9.7609  178.125 8.5455 168.605 5.4262 9.519470       10.12273 
1 1 1 1 16 -8  o 195.611 5.8135 206.121 12.133  0.0000  0.0000  206.121 12.133  ?       ?      195.611 5.8135 0.000000       5.813518 
1 1 1 1 16 -7  o 132.824 4.2244 94.589  5.9864  111.481 12.225  89.262  6.8658  143.038 8.0437 128.900 4.9925 14.13818       9.467112 
1 1 1 1 16 -6  o 69.884  6.2216 26.535  4.5902  29.799  7.7707  24.786  5.6888  73.026  10.257 67.090  8.1125 5.936539       13.07701 
1 1 1 1 16 -5  o 56.244  5.3314 17.156  3.1610  16.156  7.0738  17.406  3.5334  52.863  12.701 56.544  5.9463 -3.680923      14.02392 
1 1 1 1 16 -4  f 173.097 5.6986 161.255 10.524  152.921 16.471  167.004 13.681  167.118 9.2745 175.661 7.2997 -8.542923      11.80264 
1 1 1 1 16 -3  o 85.202  3.9722 38.892  3.6109  41.674  4.5103  33.925  6.0259  87.979  4.8235 78.869  7.2422 9.110168       8.701508 
1 1 1 1 16 -2  o 84.776  4.5018 38.656  4.0572  34.640  5.3657  44.017  6.1997  79.905  6.3462 90.099  6.4930 -10.19383      9.079304 
1 1 1 1 16 -1  o 150.570 4.1959 121.516 6.7404  123.865 8.4567  117.424 11.161  151.822 5.2209 147.366 7.0989 4.456406       8.812029 
1 1 1 1 16 0   o 53.474  4.7276 15.463  2.6694  18.517  3.1760  8.1162  4.9267  58.487  5.1419 38.043  11.309 20.44462       12.42268 
1 1 1 1 16 1   o 287.470 5.3292 444.219 16.345  433.194 23.349  454.814 22.888  282.689 7.7417 289.856 7.4012 -7.166931      10.71037 
1 1 1 1 16 2   o 137.846 3.5697 101.712 5.2498  95.188  7.4985  107.985 7.3524  133.080 5.2813 141.825 4.8590 -8.744873      7.176482 
1 1 1 1 16 3   o 145.083 3.5663 112.675 5.5203  104.981 8.0148  119.619 7.6144  139.737 5.3760 149.282 4.7808 -9.545700      7.194248 
1 1 1 1 16 4   o 208.361 4.2119 232.717 9.3631  246.420 13.492  219.986 13.004  213.907 5.9119 202.070 6.0319 11.83768       8.445998 
1 1 1 1 16 5   o 95.060  3.3022 48.349  3.3490  52.722  4.9562  44.675  4.5432  99.114  4.6869 91.119  4.6892 7.995163       6.629927 
1 1 1 1 16 6   o 124.621 3.3842 83.112  4.4996  76.330  6.4718  89.458  6.2602  119.188 5.0894 129.126 4.5442 -9.936981      6.822850 
1 1 1 1 16 7   o 90.907  3.3135 44.222  3.2137  43.613  4.5391  44.835  4.5507  90.009  4.7435 91.274  4.6890 -1.264748      6.669872 
1 1 1 1 16 8   o 66.401  4.3544 23.750  3.0677  25.069  6.8484  23.419  3.4313  66.953  9.8846 65.847  4.9198 1.105957       11.04123 
1 1 1 1 16 9   o 118.316 3.3959 74.933  4.2868  80.212  6.0592  69.643  6.0656  122.230 4.6464 113.837 4.9942 8.393547       6.821342 
1 1 1 1 16 10  o 30.203  6.9973 5.1335  2.2106  5.0276  2.6594  5.3701  3.9765  29.904  8.1241 31.639  10.285 -1.734150      13.10661 
1 1 1 1 16 11  o 17.372  6.8290 0.9537  1.8533  -0.1757 2.9544  1.6866  2.3799  18.861  8.1177 20.691  7.8415 -1.830057      11.28651 
1 1 1 1 16 12  o 83.616  3.5052 37.451  3.1270  39.890  4.7210  35.544  4.1739  85.937  5.1732 81.167  4.8420 4.769257       7.085642 
1 1 1 1 16 13  o 167.423 3.8203 150.305 6.8239  145.651 10.042  154.297 9.3017  164.282 5.7292 169.275 5.1505 -4.993271      7.703938 
1 1 1 1 16 14  o 16.932  6.6928 0.8733  1.7893  0.8367  2.6631  0.9033  2.4158  19.658  8.0258 19.037  7.6912 0.6205330      11.11616 
1 1 1 1 16 15  o 81.249  3.0743 35.351  2.6650  37.449  3.7014  33.092  3.8401  83.494  4.1552 78.289  4.6179 5.204514       6.212122 
1 1 1 1 16 16  o 116.115 3.1240 72.235  3.8701  71.313  5.2332  73.348  5.7495  115.159 4.2594 116.709 4.6175 -1.549950      6.282007 
1 1 1 1 16 17  o 119.323 3.4372 76.388  4.3757  72.758  6.5058  79.387  5.9129  116.011 5.2563 121.378 4.5660 -5.367348      6.962558 
1 1 1 1 16 18  o 44.411  4.1829 10.711  1.9586  10.667  2.6995  10.761  2.8461  43.936  5.9086 44.051  6.2294 -0.1158638     8.585882 
1 1 1 1 16 19  o 19.476  7.4967 1.4474  2.1967  0.1524  2.4335  7.1460  5.1048  17.535  7.4522 35.496  11.659 -17.96071      13.83697 
1 1 1 1 16 20  o 22.159  6.9134 2.6976  1.8120  5.9048  2.8199  0.4417  2.3650  31.949  8.2240 17.802  7.4431 14.14666       11.09211 
1 1 1 1 16 21  o 71.903  3.4860 27.838  2.6742  26.252  4.0746  29.038  3.5445  69.120  5.5727 73.057  4.5704 -3.937592      7.207158 
1 1 1 1 16 22  o 68.642  3.7120 25.508  2.7084  24.341  4.3014  26.275  3.4862  66.206  6.1602 69.353  4.7399 -3.146812      7.772717 
1 1 1 1 16 23  o 39.803  7.1913 9.1130  2.9415  6.6475  3.5349  14.664  5.3039  33.334  9.4860 49.119  10.443 -15.78514      14.10781 
1 1 1 1 16 24  o 83.183  4.3521 37.779  3.8490  38.120  4.6103  36.995  6.9924  83.142  5.2239 79.949  8.3195 3.192917       9.823590 
1 1 1 1 16 25  o 75.274  4.3758 31.032  3.4991  33.792  4.1099  23.760  6.6706  78.284  4.9462 62.206  10.419 16.07801       11.53381 
1 1 1 1 16 26  o 58.585  5.0923 19.073  3.1513  23.941  7.4983  18.029  3.4729  60.783  11.989 56.597  5.8351 4.185970       13.33320 
1 1 1 1 16 27  o 45.102  4.3660 11.246  2.0746  10.440  3.2301  11.812  2.7066  42.081  7.4681 45.700  5.6732 -3.619144      9.378611 
1 1 1 1 16 28  o 64.703  3.5444 22.829  2.4374  25.097  3.4822  20.651  3.4130  67.203  4.8902 60.704  5.3235 6.499294       7.228669 
1 1 1 1 16 29  o 39.693  4.2643 8.7429  1.7776  8.8949  2.7670  8.6362  2.3195  38.889  6.9228 38.845  5.7723 0.4361725E-01  9.013532 
1 1 1 1 16 30  o 46.274  3.9657 11.814  1.9390  6.6610  3.0194  15.430  2.5294  32.709  8.5549 52.668  4.5459 -19.95872      9.687678 
1 1 1 1 16 31  o 94.685  3.3646 48.855  3.3989  46.871  4.4132  51.747  5.3287  91.984  4.4969 95.910  5.2273 -3.925850      6.895416 
1 1 1 1 16 32  o 19.129  6.2416 2.0862  1.4640  0.5954  2.4285  2.9373  1.8349  17.561  7.4531 22.225  6.9606 -4.664270      10.19795 
1 1 1 1 17 -30 o 42.956  4.6986 10.424  2.1182  7.2153  2.9162  14.008  3.0819  33.793  8.1770 49.051  6.0152 -15.25715      10.15115 
1 1 1 1 17 -29 o 36.149  5.5266 7.5291  2.0638  8.2159  2.7070  6.5761  3.1890  36.953  7.1246 32.044  8.9721 4.908566       11.45678 
1 1 1 1 17 -28 o 32.594  5.8731 6.1734  1.9672  7.8566  2.5153  3.5221  3.1569  36.454  6.7149 24.970  9.1126 11.48326       11.31940 
1 1 1 1 17 -27 o 38.283  5.3564 8.3334  2.1279  5.0682  2.7501  13.204  3.3589  28.700  8.4276 47.535  6.8183 -18.83468      10.84037 
1 1 1 1 17 -26 o 28.544  6.4942 4.8051  1.9332  9.7980  2.7148  -0.3306 2.7534  41.126  6.3951 17.256  7.6215 23.87056       9.949066 
1 1 1 1 17 -25 o 36.298  6.9817 7.7585  2.6056  0.0000  0.0000  7.7585  2.6056  ?       ?      36.298  6.9817 0.000000       6.981671 
1 1 1 1 17 -24 o 46.253  6.5234 12.303  3.1297  0.0000  0.0000  12.303  3.1297  ?       ?      46.253  6.5234 0.000000       6.523393 
1 1 1 1 17 -23 o 71.089  3.9585 27.606  2.9905  24.942  5.4995  28.724  3.5633  65.220  8.0763 72.202  4.6505 -6.982040      9.319498 
1 1 1 1 17 -22 o 60.990  4.6329 20.475  2.9921  26.245  5.2689  17.728  3.6352  67.559  7.4329 56.054  6.1812 11.50432       9.667246 
1 1 1 1 17 -21 o 36.960  8.2675 8.1077  3.1785  9.8171  6.8149  7.6324  3.5933  39.132  13.475 35.476  9.3585 3.656807       16.40620 
1 1 1 1 17 -20 o 95.526  4.0858 49.503  4.1641  64.645  9.6160  46.008  4.6197  105.926 8.5825 91.717  4.7373 14.20936       9.803152 
1 1 1 1 17 -19 o 25.761  7.7659 3.7907  2.3114  4.7104  6.2879  3.6470  2.4854  31.941  12.572 25.473  8.1165 6.467930       14.96395 
1 1 1 1 17 -18 o 81.051  5.1225 35.931  4.4068  48.195  8.7059  31.705  5.1098  91.690  9.0161 75.593  6.3957 16.09713       11.05419 
1 1 1 1 17 -17 o 42.319  7.6863 10.239  3.3426  8.5420  7.2909  10.691  3.7611  38.713  13.887 42.977  8.5039 -4.263988      16.28428 
1 1 1 1 17 -16 o 68.591  4.5093 25.542  3.2815  36.946  8.5448  23.569  3.5540  79.959  10.253 65.713  5.1095 14.24616       11.45518 
1 1 1 1 17 -15 o 48.454  6.2012 13.007  3.1322  14.012  8.8511  12.863  3.3489  47.705  15.329 48.029  6.7194 -0.3237152     16.73712 
1 1 1 1 17 -14 o 19.720  7.8486 1.1945  2.4764  -2.8452 6.8561  1.8006  2.6557  25.647  11.622 21.485  8.2494 4.162495       14.25181 
1 1 1 1 17 -13 o 18.174  7.8637 -0.2278 2.8025  7.9186  6.6827  -1.9662 3.0870  38.143  13.332 16.772  7.6760 21.37101       15.38382 
1 1 1 1 17 -12 o 80.185  4.5497 34.745  3.8762  28.318  8.7012  36.336  4.3296  69.636  12.154 81.904  4.9783 -12.26751      13.13390 
1 1 1 1 17 -11 o 144.320 4.3421 112.049 6.6858  125.559 13.676  107.806 7.6641  150.754 8.5380 141.342 5.0823 9.412125       9.936147 
1 1 1 1 17 -10 o 25.608  9.3939 2.9905  3.3610  -4.8831 6.4782  5.8905  3.9316  23.433  10.866 32.545  10.188 -9.111401      14.89488 
1 1 1 1 17 -9  o 102.577 5.5620 56.993  6.0643  51.291  9.5556  60.838  7.8469  95.921  9.4605 105.531 7.0093 -9.609848      11.77422 
1 1 1 1 17 -8  o 41.887  9.5599 10.053  4.1780  19.070  6.7602  4.4799  5.3145  57.463  11.429 31.541  11.768 25.92152       16.40432 
1 1 1 1 17 -7  o 44.557  10.003 11.391  4.6385  0.0000  0.0000  11.391  4.6385  ?       ?      44.557  10.003 0.000000       10.00271 
1 1 1 1 17 -6  o 185.989 8.3783 189.232 16.625  0.0000  0.0000  189.232 16.625  ?       ?      185.989 8.3783 0.000000       8.378300 
1 1 1 1 17 -5  o 63.480  9.2823 22.570  6.1009  0.0000  0.0000  22.570  6.1009  ?       ?      63.480  9.2823 0.000000       9.282333 
1 1 1 1 17 -4  o 17.632  8.1360 -2.7075 3.5682  0.0000  5.8899  -4.2774 4.4849  26.684  11.473 18.935  8.8659 7.748884       14.49928 
1 1 1 1 17 -3  o 104.028 7.6142 59.167  8.3921  0.0000  0.0000  59.167  8.3921  ?       ?      104.028 7.6142 0.000000       7.614187 
1 1 1 1 17 -2  o 151.403 4.6020 123.159 7.4336  129.066 9.0902  111.234 12.916  154.754 5.5056 142.418 8.5395 12.33646       10.16048 
1 1 1 1 17 -1  o 129.627 5.3728 90.507  7.4305  90.507  7.4305  0.0000  0.0000  129.627 5.3728 ?       ?      0.000000       5.372766 
1 1 1 1 17 0   o 37.964  7.6099 8.1037  2.9750  8.9836  4.2702  7.2738  4.1469  39.619  10.078 35.845  10.298 3.773869       14.40950 
1 1 1 1 17 1   o 142.877 4.4796 109.633 6.8285  119.755 8.5394  91.681  11.372  149.110 5.3678 129.366 8.2829 19.74373       9.870169 
1 1 1 1 17 2   o 56.712  5.3893 17.477  3.2216  17.570  4.3058  17.358  4.8558  56.435  7.3238 55.801  8.4180 0.6335869      11.15803 
1 1 1 1 17 3   o 174.511 5.7411 164.288 10.689  164.288 10.689  0.0000  0.0000  174.511 5.7411 ?       ?      0.000000       5.741090 
1 1 1 1 17 4   o 97.951  5.2139 51.806  5.4291  51.806  5.4291  0.0000  0.0000  97.951  5.2139 ?       ?      0.000000       5.213868 
1 1 1 1 17 5   o 152.757 5.3915 125.759 8.7869  125.759 8.7869  0.0000  0.0000  152.757 5.3915 ?       ?      0.000000       5.391506 
1 1 1 1 17 6   o 113.992 3.9336 69.707  4.7840  69.120  5.9024  70.831  8.1676  113.341 4.8811 114.104 6.7391 -0.7633896     8.321114 
1 1 1 1 17 7   o 149.246 4.1983 119.606 6.6850  114.806 8.1437  129.522 11.705  145.957 5.2296 154.369 7.1073 -8.411743      8.824004 
1 1 1 1 17 8   o 59.452  4.4371 19.102  2.7941  18.401  3.3897  20.588  4.9353  58.135  5.5318 60.961  7.7645 -2.826115      9.533565 
1 1 1 1 17 9   o 82.526  3.9735 36.563  3.4986  35.610  4.3815  38.239  5.8113  81.125  5.0881 83.697  6.5605 -2.572044      8.302301 
1 1 1 1 17 10  o 62.629  3.9254 21.142  2.6097  22.503  3.2182  18.528  4.4597  64.479  4.7108 57.830  7.3977 6.648682       8.770219 
1 1 1 1 17 11  o 52.189  4.4109 14.758  2.4330  17.441  3.0588  10.137  4.0145  56.625  5.1184 42.038  9.2058 14.58625       10.53307 
1 1 1 1 17 12  o 23.629  7.0900 3.0854  1.9298  2.8341  2.5624  3.4147  2.9335  23.776  8.2586 25.783  8.8430 -2.007097      12.09971 
1 1 1 1 17 13  o 43.737  5.6662 10.536  2.5818  8.5042  3.4187  13.232  3.9388  38.508  8.5445 48.474  7.8873 -9.966293      11.62835 
1 1 1 1 17 14  o 38.527  5.7121 8.2254  2.2768  7.4932  2.8558  9.5027  3.7717  36.265  7.6231 40.585  8.9510 -4.320324      11.75720 
1 1 1 1 17 15  o 60.623  4.4950 19.949  2.8866  20.966  3.8421  18.632  4.3741  61.781  5.9006 57.780  7.2556 4.001637       9.352072 
1 1 1 1 17 16  o 49.385  4.9071 13.342  2.5513  11.634  3.8533  14.676  3.4044  45.044  8.3247 51.411  6.3410 -6.367096      10.46465 
1 1 1 1 17 17  o 23.269  8.3483 2.6605  2.6348  8.3965  4.6806  -0.0000 3.1878  37.529  10.987 19.561  8.4255 17.96839       13.84590 
1 1 1 1 17 18  o 22.262  8.4896 2.1004  2.8006  4.1300  3.7209  -0.5517 4.2534  28.019  9.9348 21.628  9.5164 6.391115       13.75729 
1 1 1 1 17 19  f 22.811  7.2147 2.8914  1.9666  -0.1572 3.4442  4.3663  2.3956  19.931  8.6707 27.462  7.8070 -7.530928      11.66744 
1 1 1 1 17 20  o 65.386  3.9876 23.256  2.7685  23.188  4.2234  23.308  3.6660  64.413  6.2231 64.969  5.3360 -0.5561981     8.197499 
1 1 1 1 17 21  o 114.822 3.4232 71.254  4.1936  72.264  6.0002  70.289  5.8634  114.857 4.8965 113.305 4.8504 1.552574       6.892179 
1 1 1 1 17 22  o 39.239  4.9343 8.5788  2.0200  9.4491  3.2020  8.0034  2.6034  40.065  7.7713 37.192  6.8121 2.872639       10.33428 
1 1 1 1 17 23  o 52.850  4.5550 15.418  2.5433  17.168  3.4861  13.427  3.7188  55.123  6.0257 47.939  7.5182 7.184799       9.634957 
1 1 1 1 17 24  o 25.502  7.6270 3.8404  2.2360  5.7412  3.3361  2.2901  3.0128  30.575  9.3545 22.561  8.7528 8.013508       12.81085 
1 1 1 1 17 25  o 37.856  5.0016 8.0591  1.9706  7.0932  2.8995  8.8882  2.6864  34.181  8.0787 39.053  6.6880 -4.871357      10.48783 
1 1 1 1 17 26  o 24.224  6.3243 3.4531  1.6521  2.8640  2.4723  3.9283  2.2206  22.861  8.0990 25.640  7.5855 -2.778313      11.09655 
1 1 1 1 17 27  o 63.578  3.6976 22.136  2.4973  19.562  3.4100  25.112  3.6675  58.841  5.4954 66.923  5.1767 -8.082176      7.549705 
1 1 1 1 17 28  o 45.288  5.5365 11.693  2.6194  10.143  3.0362  16.203  5.1804  41.283  7.1526 50.165  10.030 -8.882256      12.31884 
1 1 1 1 17 29  o 25.983  7.4009 4.1185  2.1507  3.0487  2.5461  6.7825  4.0180  23.135  8.2166 31.979  10.334 -8.843599      13.20210 
1 1 1 1 17 30  o 23.336  5.4333 3.2042  1.3274  4.4347  2.3431  2.6226  1.6109  26.684  7.7629 21.063  6.5096 5.620607       10.13100 
1 1 1 1 18 -27 o 67.650  4.5373 25.587  3.2559  23.176  3.7781  32.544  6.4183  63.597  5.6262 72.488  8.4582 -8.891335      10.15850 
1 1 1 1 18 -26 o 43.960  4.6742 10.855  2.1586  6.5719  3.1086  14.843  2.9998  32.137  8.8056 50.946  5.6119 -18.80903      10.44183 
1 1 1 1 18 -25 o 54.849  4.6655 16.795  2.7043  21.709  5.0959  14.868  3.1906  59.863  8.1938 50.861  5.9950 9.002003       10.15271 
1 1 1 1 18 -24 o 42.457  5.8300 10.335  2.5711  8.8371  4.7485  10.956  3.0582  36.283  11.170 43.182  6.8679 -6.898952      13.11280 
1 1 1 1 18 -23 f 15.340  6.7669 -0.3216 2.1639  2.5198  5.7456  -0.7913 2.3359  26.920  11.446 15.212  6.8481 11.70772       13.33807 
1 1 1 1 18 -22 o 55.729  5.0521 17.361  2.9712  22.228  5.3516  15.192  3.5724  60.792  8.4822 51.236  6.6954 9.556004       10.80629 
1 1 1 1 18 -21 o 93.946  4.5372 48.534  4.5477  49.085  6.9728  48.127  5.9993  92.250  7.1402 92.252  6.1303 -0.1747131E-02 9.410799 
1 1 1 1 18 -20 o 53.418  4.9437 15.863  2.7855  8.6631  6.4517  17.513  3.0882  36.407  13.063 56.017  5.2277 -19.60951      14.07066 
1 1 1 1 18 -19 o 55.186  5.3642 16.996  3.1184  0.0000  0.0000  16.996  3.1184  ?       ?      55.186  5.3642 0.000000       5.364152 
1 1 1 1 18 -18 o 33.947  7.4192 6.7749  2.6120  3.8082  6.5050  7.3451  2.8521  30.332  12.482 35.235  7.7935 -4.903118      14.71517 
1 1 1 1 18 -17 o 32.143  7.5256 6.0698  2.5353  20.822  6.8201  3.7044  2.7310  57.705  11.482 25.668  8.5321 32.03739       14.30474 
1 1 1 1 18 -16 o 48.525  5.8968 13.176  2.9901  17.822  7.4964  12.297  3.2608  52.256  13.386 46.519  6.7685 5.737431       15.00010 
1 1 1 1 18 -15 o 81.742  4.2700 36.349  3.7109  43.251  9.1405  34.987  4.0606  85.508  10.222 79.995  4.7796 5.512772       11.28415 
1 1 1 1 18 -14 o 76.394  4.9393 31.914  4.0042  0.0000  0.0000  31.914  4.0042  ?       ?      76.394  4.9393 0.000000       4.939274 
1 1 1 1 18 -13 o 34.576  9.1679 7.0465  3.4370  15.424  7.2649  4.6309  3.9011  49.406  13.430 29.271  10.189 20.13418       16.85760 
1 1 1 1 18 -12 o 86.027  5.2791 40.436  4.8219  48.470  9.1979  37.391  5.6624  91.891  9.5200 82.207  6.5093 9.684341       11.53258 
1 1 1 1 18 -11 o 75.576  4.6630 31.038  3.7415  37.964  8.7051  29.468  4.1438  80.941  10.315 73.428  5.3257 7.512497       11.60862 
1 1 1 1 18 -10 o 100.911 5.7582 55.652  6.1737  79.195  10.421  42.921  7.6632  119.003 8.2591 87.428  8.3157 31.57518       11.72019 
1 1 1 1 18 -9  o 75.291  4.6747 30.754  3.7365  38.413  8.7564  29.049  4.1316  81.772  10.263 72.978  5.3436 8.793884       11.57066 
1 1 1 1 18 -8  o 75.241  4.5925 30.677  3.6690  28.253  8.7287  31.197  4.0435  69.032  12.303 75.762  5.0311 -6.729843      13.29150 
1 1 1 1 18 -7  o 38.670  6.8958 8.4136  2.7407  7.7932  7.2110  8.5183  2.9630  38.235  13.800 38.772  7.4334 -0.5376358     15.67465 
1 1 1 1 18 -6  o 17.948  7.6774 0.0228  2.6135  2.2710  6.4890  -0.4125 2.8553  30.066  12.429 18.049  7.8726 12.01729       14.71269 
1 1 1 1 18 -5  o 103.527 4.4560 57.761  4.9218  55.399  10.923  58.363  5.5131  98.652  10.541 103.936 4.9717 -5.284279      11.65507 
1 1 1 1 18 -4  f 114.408 5.0969 70.738  6.2214  0.0000  0.0000  70.738  6.2214  ?       ?      114.408 5.0969 0.000000       5.096922 
1 1 1 1 18 -3  o 81.838  4.9292 36.282  4.2837  36.807  9.3070  36.141  4.8252  79.992  11.213 81.503  5.5827 -1.510704      12.52619 
1 1 1 1 18 -2  o 50.238  7.2244 14.064  3.7608  22.924  6.6322  9.8651  4.5659  63.305  10.164 41.157  10.395 22.14784       14.53826 
1 1 1 1 18 -1  o 78.671  4.3497 33.417  3.6368  36.298  6.3270  31.996  4.4443  81.114  7.3922 76.708  5.4663 4.406212       9.193713 
1 1 1 1 18 0   o 129.821 4.0458 90.614  5.6036  90.291  9.6617  90.778  6.8787  128.374 7.0817 129.679 4.9718 -1.304840      8.652670 
1 1 1 1 18 1   o 96.108  4.2578 49.705  4.3659  51.641  7.2343  48.597  5.4754  96.997  7.0385 94.619  5.4469 2.378632       8.899967 
1 1 1 1 18 2   o 18.044  7.5252 0.4419  2.4087  -4.6403 3.5999  4.5615  3.2412  15.876  7.5823 28.874  9.2759 -12.99818      11.98056 
1 1 1 1 18 3   o 121.157 3.6252 78.813  4.6861  82.118  6.7960  75.817  6.4702  123.262 5.1677 118.453 5.1198 4.808884       7.274431 
1 1 1 1 18 4   o 66.095  4.0000 23.576  2.8074  23.316  4.1609  23.793  3.8037  65.250  6.0456 66.079  5.4438 -0.8292389     8.135346 
1 1 1 1 18 5   o 38.761  5.7214 8.3155  2.2949  9.4876  3.4622  7.3969  3.0649  40.789  8.2394 35.945  8.1763 4.843800       11.60778 
1 1 1 1 18 6   o 43.334  5.1761 10.298  2.3457  12.745  3.8538  8.8579  2.9565  47.531  7.8753 39.621  7.2617 7.909836       10.71222 
1 1 1 1 18 7   o 64.393  4.1484 22.420  2.8349  25.490  4.3195  20.097  3.7572  68.202  5.9972 60.531  5.8927 7.671761       8.407690 
1 1 1 1 18 8   o 112.959 3.4456 68.534  4.1525  62.952  5.9596  73.800  5.7891  107.799 5.1818 116.894 4.6419 -9.095139      6.956881 
1 1 1 1 18 9   o 36.591  5.2487 7.4012  1.9903  5.7353  2.7405  9.2607  2.8953  31.576  8.0964 40.556  6.9411 -8.979767      10.66445 
1 1 1 1 18 10  o 19.219  7.4341 1.3810  2.1684  1.4840  2.4472  1.0045  4.6783  20.206  7.8748 24.800  10.425 -4.593092      13.06469 
1 1 1 1 18 11  o 124.722 3.8224 83.817  5.0863  82.118  5.9036  88.709  10.019  123.218 4.4907 126.354 7.4654 -3.136429      8.711995 
1 1 1 1 18 12  o 33.838  7.0305 6.5462  2.4552  6.5808  2.8369  6.4431  4.9005  33.693  8.0095 33.744  11.431 -0.5096054E-01 13.95742 
1 1 1 1 18 13  o 59.891  4.0982 19.478  2.6029  17.898  3.6541  21.106  3.7086  56.776  6.1296 61.866  5.6822 -5.089710      8.358204 
1 1 1 1 18 14  o 17.113  6.6560 1.0711  1.7456  0.0862  2.7913  1.7038  2.2371  18.430  7.9104 20.050  7.6016 -1.619114      10.97080 
1 1 1 1 18 15  o 17.909  7.1189 1.0477  2.0350  1.3866  3.8976  0.9207  2.3860  23.278  9.6286 18.673  7.6072 4.605131       12.27108 
1 1 1 1 18 16  o 49.399  4.2125 13.345  2.1989  13.121  3.0534  13.586  3.1694  48.363  6.0499 49.176  6.1773 -0.8126335     8.646365 
1 1 1 1 18 17  o 31.146  7.3203 5.6830  2.3914  4.8015  2.6977  8.9166  5.1671  28.546  8.3369 37.667  11.662 -9.120955      14.33508 
1 1 1 1 18 18  o 80.280  3.4751 34.882  2.9764  39.364  4.0110  29.388  4.4402  84.786  4.4496 72.570  5.7829 12.21613       7.296673 
1 1 1 1 18 19  o 14.891  6.5042 -0.2123 1.9550  -2.5200 3.3479  0.9817  2.4082  16.589  7.7321 18.662  7.6271 -2.072607      10.86085 
1 1 1 1 18 20  o 68.118  3.9498 25.374  2.8582  27.038  4.0743  23.761  4.0107  69.519  5.5391 64.973  5.8485 4.545990       8.055247 
1 1 1 1 18 21  o 14.740  6.1853 0.3307  1.6423  -1.3967 3.0282  1.0505  1.9547  16.746  7.6404 17.436  6.9625 -0.6896496     10.33695 
1 1 1 1 18 22  o 17.504  6.9409 1.1237  1.9301  -3.5239 4.0358  2.5019  2.1977  17.451  8.2448 21.581  7.6370 -4.130037      11.23835 
1 1 1 1 18 23  o 42.275  5.4902 10.150  2.4178  10.353  3.5543  9.9756  3.2985  41.158  8.3790 40.669  7.8867 0.4886093      11.50680 
1 1 1 1 18 24  o 28.381  7.7008 4.9028  2.3912  5.1711  3.7799  4.7237  3.0875  28.967  10.032 27.771  9.0644 1.195728       13.52062 
1 1 1 1 18 25  o 22.957  8.2004 2.9334  2.5396  1.4476  6.0810  3.2472  2.7950  25.909  11.390 23.984  8.5990 1.925192       14.27133 
1 1 1 1 18 26  f 22.056  6.7391 2.8731  1.7321  0.9849  2.6108  4.3577  2.3150  18.826  7.8414 26.648  7.7057 -7.821829      10.99389 
1 1 1 1 18 27  o 50.646  5.3359 14.644  2.8398  9.7877  5.2271  16.678  3.3826  36.816  11.775 53.620  6.0168 -16.80323      13.22302 
1 1 1 1 19 -25 f 28.662  10.907 5.3878  4.6157  5.3878  4.6157  0.0000  0.0000  28.662  10.907 ?       ?      0.000000       10.90651 
1 1 1 1 19 -24 o 48.522  10.398 15.829  5.2211  15.829  5.2211  0.0000  0.0000  48.522  10.398 ?       ?      0.000000       10.39834 
1 1 1 1 19 -23 o 30.170  12.657 5.0911  6.8740  5.0911  6.8740  0.0000  0.0000  30.170  12.657 ?       ?      0.000000       12.65700 
1 1 1 1 19 -22 o 24.719  7.7909 3.6796  2.2948  2.7402  4.1439  4.0951  2.7560  24.671  10.035 25.963  8.5684 -1.291773      13.19550 
1 1 1 1 19 -21 o 104.506 3.8731 59.848  4.3184  77.122  7.6709  51.834  5.2250  116.101 6.2153 96.203  5.1090 19.89870       8.045622 
1 1 1 1 19 -20 o 21.184  7.7382 2.3402  2.2772  1.0337  4.4096  2.8154  2.6593  22.918  9.8902 22.891  8.3621 0.2689552E-01  12.95146 
1 1 1 1 19 -19 o 31.896  7.7537 6.1846  2.6129  2.7160  4.7759  7.6663  3.1215  25.819  10.667 35.251  8.4161 -9.432297      13.58758 
1 1 1 1 19 -18 o 93.933  3.9142 48.233  3.9228  51.490  6.7151  46.546  4.8332  94.700  6.6893 91.484  4.9704 3.215645       8.333808 
1 1 1 1 19 -17 o 93.079  4.1562 47.441  4.1274  58.363  9.6424  44.991  4.5669  97.982  9.3368 90.167  4.7643 7.814888       10.48211 
1 1 1 1 19 -16 o 35.104  7.2658 7.2907  2.6316  8.3565  6.6597  7.0934  2.8647  35.830  13.211 34.312  7.9768 1.518261       15.43259 
1 1 1 1 19 -15 o 37.290  7.1485 8.1522  2.7405  0.0000  0.0000  8.1522  2.7405  ?       ?      37.290  7.1485 0.000000       7.148477 
1 1 1 1 19 -14 o 31.050  8.6348 5.8241  2.9643  0.0000  0.0000  5.8241  2.9643  ?       ?      31.050  8.6348 0.000000       8.634790 
1 1 1 1 19 -13 o 31.104  7.6204 5.7273  2.5090  3.1853  7.4230  6.0551  2.6658  30.711  13.032 31.913  7.8774 -1.202042      15.22779 
1 1 1 1 19 -12 o 56.112  6.9854 17.957  4.0913  17.783  7.7197  18.024  4.8247  51.407  13.790 55.443  8.4211 -4.036949      16.15798 
1 1 1 1 19 -11 o 53.085  5.7802 15.739  3.2208  9.7963  7.5910  17.043  3.5568  39.345  14.164 55.104  6.1552 -15.75878      15.44404 
1 1 1 1 19 -10 o 25.708  9.3239 3.3992  3.2976  7.6301  6.8462  2.1210  3.7629  36.179  13.384 24.084  9.6450 12.09496       16.49724 
1 1 1 1 19 -9  o 15.828  7.1029 -0.9306 2.4907  -3.5039 6.4492  -0.4794 2.7002  23.603  10.908 17.202  7.5753 6.400991       13.28031 
1 1 1 1 19 -8  o 92.341  4.3396 46.280  4.2753  62.384  9.4980  42.188  4.7878  104.335 8.6095 87.724  5.1380 16.61086       10.02606 
1 1 1 1 19 -7  o 52.829  7.1737 15.808  3.9388  24.509  7.7761  12.805  4.5682  63.165  11.977 46.454  9.5365 16.71023       15.31008 
1 1 1 1 19 -6  o 26.665  9.7239 3.5676  3.5937  -8.7427 8.1594  6.5304  4.0029  23.779  11.373 33.282  10.257 -9.503397      15.31520 
1 1 1 1 19 -5  o 73.548  7.0350 30.271  5.4529  0.0000  0.0000  30.271  5.4529  ?       ?      73.548  7.0350 0.000000       7.034951 
1 1 1 1 19 -4  o 79.669  4.8077 34.606  4.0674  39.684  9.7388  33.533  4.4765  81.466  11.526 78.200  5.3984 3.265739       12.72804 
1 1 1 1 19 -3  o 57.897  5.9895 18.564  3.6463  18.049  7.3496  18.732  4.1996  53.789  12.960 57.804  6.9489 -4.014748      14.70549 
1 1 1 1 19 -2  o 81.102  4.7833 35.828  4.1206  41.555  8.7655  34.203  4.6686  84.666  9.8902 78.943  5.5790 5.723061       11.35522 
1 1 1 1 19 -1  o 50.961  5.8551 14.388  3.1256  29.085  7.0295  10.766  3.4895  70.911  9.5329 43.334  7.8360 27.57669       12.34018 
1 1 1 1 19 0   o 118.018 4.3335 75.367  5.4565  76.128  11.602  75.151  6.1831  115.222 9.5228 117.605 4.9278 -2.383293      10.72229 
1 1 1 1 19 1   o 74.990  6.8597 31.310  5.4274  33.965  8.8334  29.700  6.8790  75.593  11.300 71.861  9.1823 3.731628       14.56001 
1 1 1 1 19 2   o 119.295 4.2707 76.991  5.4356  68.639  10.601  79.970  6.3313  109.624 9.1474 121.318 4.8915 -11.69408      10.37315 
1 1 1 1 19 3   o 34.639  7.2810 6.8937  2.6054  15.726  5.2028  3.9375  3.0099  51.691  9.7927 26.824  8.9589 24.86625       13.27245 
1 1 1 1 19 4   o 101.252 3.9345 55.370  4.2503  72.461  8.7016  50.015  4.8709  114.003 7.1910 95.959  4.7577 18.04462       8.622419 
1 1 1 1 19 5   o 44.933  6.3907 11.330  2.9773  0.0000  0.0000  11.330  2.9773  ?       ?      44.933  6.3907 0.000000       6.390687 
1 1 1 1 19 6   o 27.539  8.2880 4.3517  2.6342  0.0000  0.0000  4.3517  2.6342  ?       ?      27.539  8.2880 0.000000       8.288010 
1 1 1 1 19 7   o 27.161  9.1205 4.0765  3.1197  0.0000  0.0000  4.0765  3.1197  ?       ?      27.161  9.1205 0.000000       9.120513 
1 1 1 1 19 8   o 14.587  6.7061 -1.5896 2.3927  0.0000  0.0000  -1.5896 2.3927  ?       ?      14.587  6.7061 0.000000       6.706112 
1 1 1 1 19 9   o 80.524  4.0556 35.227  3.4730  31.174  5.7662  37.534  4.3507  74.197  7.3821 82.763  4.9498 -8.566154      8.888012 
1 1 1 1 19 10  o 69.646  4.2329 26.441  3.1303  25.639  5.2842  26.875  3.8854  67.070  7.5137 69.816  5.2548 -2.746132      9.168883 
1 1 1 1 19 11  o 20.357  8.0008 1.5701  2.5434  1.8913  4.2170  1.3864  3.1887  24.529  10.067 21.543  8.7873 2.986101       13.36250 
1 1 1 1 19 12  o 81.879  4.1602 36.561  3.6223  35.855  5.9958  36.967  4.5456  79.421  7.1527 81.817  5.2349 -2.395996      8.863665 
1 1 1 1 19 13  o 61.662  4.3396 20.843  2.8367  22.627  4.7854  19.876  3.5222  62.797  7.2774 59.680  5.5971 3.117474       9.180862 
1 1 1 1 19 14  o 79.624  4.3693 34.752  3.6976  36.298  9.5963  34.482  4.0070  74.878  12.449 79.111  4.7697 -4.233185      13.33183 
1 1 1 1 19 15  o 18.450  7.4134 1.1302  2.2313  0.8940  4.1042  1.2294  2.6585  22.548  9.6325 19.765  8.0384 2.783722       12.54592 
1 1 1 1 19 16  o 45.806  7.0588 12.215  3.3388  12.755  4.7968  11.707  4.6503  44.901  10.240 42.940  10.286 1.961037       14.51414 
1 1 1 1 19 17  o 34.514  9.0170 7.3980  3.3568  9.8548  4.2598  3.3730  5.4525  39.297  10.104 27.839  11.439 11.45797       15.26209 
1 1 1 1 19 18  o 42.182  6.8776 10.414  2.9885  9.3559  3.2123  17.227  8.1501  39.390  7.9182 47.822  14.620 -8.431252      16.62616 
1 1 1 1 19 19  o 100.952 4.1216 55.921  4.4392  52.051  5.0950  68.121  9.0453  96.688  4.9558 107.215 7.9644 -10.52752      9.380363 
1 1 1 1 19 20  o 49.521  4.2776 13.590  2.2378  17.401  3.1079  9.4861  3.2249  55.547  5.3089 39.529  7.9226 16.01788       9.536901 
1 1 1 1 19 21  o 45.549  4.6426 11.604  2.2246  12.539  3.1202  10.637  3.1725  46.403  6.4792 42.214  7.3086 4.189129       9.767094 
1 1 1 1 19 22  o 20.404  6.9987 2.3200  1.8374  2.4709  2.7413  2.1968  2.4760  22.107  8.4068 21.064  7.9946 1.042719       11.60117 
1 1 1 1 19 23  o 51.471  5.0184 14.970  2.7208  18.503  3.9218  11.691  3.7778  56.126  6.6806 43.268  8.4867 12.85738       10.80070 
1 1 1 1 19 24  o 23.049  7.5282 3.1809  2.1295  4.8511  2.9187  1.2798  3.1139  27.625  8.7949 20.331  8.5235 7.293829       12.24748 
1 1 1 1 19 25  o 61.062  4.9257 21.147  3.1816  24.272  6.1787  20.020  3.7115  60.469  9.9215 58.556  6.0271 1.913513       11.60867 
1 1 1 1 20 -22 o 34.083  9.9400 8.0403  3.8374  0.0000  0.0000  8.0403  3.8374  ?       ?      34.083  9.9400 0.000000       9.939976 
1 1 1 1 20 -21 o 42.240  8.6276 11.406  3.7567  21.993  7.2521  7.5235  4.3919  54.123  12.766 32.730  10.817 21.39327       16.73252 
1 1 1 1 20 -20 o 42.950  7.7929 11.354  3.4395  19.098  7.1919  9.0572  3.9164  50.027  13.260 36.838  9.7953 13.18957       16.48595 
1 1 1 1 20 -19 o 33.634  8.8233 7.2435  3.2056  9.3846  4.8866  5.6262  4.2472  36.573  11.344 29.522  10.598 7.051050       15.52427 
1 1 1 1 20 -18 o 23.325  8.9221 2.8286  3.0990  5.9608  4.1502  -1.1191 4.6593  30.304  10.511 20.795  9.4837 9.509296       14.15708 
1 1 1 1 20 -17 o 26.566  8.5215 4.3236  2.7361  0.6005  6.6315  5.0874  3.0037  25.776  11.577 28.508  8.9021 -2.732141      14.60377 
1 1 1 1 20 -16 o 27.807  8.6095 4.7802  2.8163  6.6770  5.4394  4.0854  3.2919  32.037  11.914 26.297  9.3424 5.739708       15.14051 
1 1 1 1 20 -15 o 54.616  7.0933 17.537  4.0357  20.387  7.7349  16.471  4.7306  52.757  13.641 51.592  8.9169 1.165592       16.29698 
1 1 1 1 20 -14 o 18.894  8.2825 -0.0075 3.1956  -9.1831 6.4026  3.0364  3.6877  19.156  9.3727 24.760  9.6620 -5.604258      13.46107 
1 1 1 1 20 -13 o 58.211  7.5364 20.011  4.5707  18.673  7.8937  20.686  5.6061  50.215  14.136 57.711  9.4307 -7.495598      16.99268 
1 1 1 1 20 -12 o 46.825  8.1375 13.192  3.9178  18.978  7.7141  11.181  4.5480  51.275  13.798 41.652  10.294 9.622612       17.21441 
1 1 1 1 20 -11 o 106.565 5.7191 63.806  6.4786  84.280  11.083  53.179  7.9847  118.519 8.8283 95.061  7.9458 23.45839       11.87747 
1 1 1 1 20 -10 o 49.079  10.569 15.369  5.3705  0.0000  0.0000  15.369  5.3705  ?       ?      49.079  10.569 0.000000       10.56891 
1 1 1 1 20 -9  o 73.270  10.717 33.721  8.1301  0.0000  0.0000  33.721  8.1301  ?       ?      73.270  10.717 0.000000       10.71713 
1 1 1 1 20 -8  o 28.941  11.639 3.9524  5.5056  0.0000  0.0000  3.9524  5.5056  ?       ?      28.941  11.639 0.000000       11.63945 
1 1 1 1 20 -7  o 31.731  8.5377 6.1061  2.9538  4.1937  6.6997  6.5675  3.2909  30.651  12.647 32.731  9.0964 -2.080143      15.57835 
1 1 1 1 20 -6  o 92.215  4.5142 46.578  4.4412  57.685  9.7168  43.646  4.9933  98.151  9.3938 88.687  5.3015 9.464256       10.78656 
1 1 1 1 20 -5  o 20.944  9.4832 -1.4153 4.5556  -4.6399 6.4736  1.7483  6.4121  22.391  10.537 27.724  11.946 -5.333441      15.92881 
1 1 1 1 20 -4  o 40.094  13.672 10.749  7.0110  10.749  7.0110  0.0000  0.0000  40.094  13.672 ?       ?      0.000000       13.67172 
1 1 1 1 20 -3  o 30.249  8.8693 5.4976  3.0479  6.1030  6.4809  5.3257  3.4537  33.180  12.847 29.875  9.5729 3.304777       16.02150 
1 1 1 1 20 -2  o 76.659  4.8096 32.351  3.9137  46.019  9.7720  29.739  4.2713  86.505  10.825 73.133  5.5148 13.37192       12.14891 
1 1 1 1 20 -1  o 63.178  6.5201 22.587  4.3317  31.198  9.1037  20.067  4.9249  69.361  12.773 58.634  8.0880 10.72728       15.11817 
1 1 1 1 20 0   o 33.826  9.0354 6.9418  3.3226  7.5164  6.1028  6.6998  3.9611  35.095  12.691 33.071  10.206 2.023743       16.28541 
1 1 1 1 20 1   o 27.867  8.7502 4.5645  2.8976  1.3929  3.6351  10.091  4.7988  22.439  9.2916 39.951  10.938 -17.51200      14.35193 
1 1 1 1 20 2   o 62.916  4.2455 21.673  2.8332  19.371  4.1019  23.773  3.9179  58.356  6.7105 65.261  5.6836 -6.905827      8.793983 
1 1 1 1 20 3   o 15.268  6.5397 0.0822  1.9009  -1.4833 3.0129  1.1173  2.4500  16.729  7.6282 19.087  7.7335 -2.357546      10.86262 
1 1 1 1 20 4   o 29.889  6.6283 5.2042  2.0583  3.8816  3.3608  5.9980  2.6038  26.557  9.4392 31.764  7.7515 -5.207075      12.21406 
1 1 1 1 20 5   o 75.339  3.8728 30.938  3.1024  27.554  4.7419  33.471  4.1023  69.786  6.4415 77.845  4.9653 -8.059860      8.133076 
1 1 1 1 20 6   o 46.932  6.3351 12.553  3.0910  11.217  3.6449  15.974  5.8329  43.440  8.1643 50.015  11.209 -6.574860      13.86688 
1 1 1 1 20 7   o 28.801  7.6501 4.9435  2.3905  13.405  4.6090  1.8296  2.7959  46.689  9.5741 21.282  8.3808 25.40688       12.72401 
1 1 1 1 20 8   o 79.661  3.5667 34.453  3.0313  38.543  4.2564  30.245  4.3181  83.546  4.7953 73.553  5.5433 9.992371       7.329645 
1 1 1 1 20 9   o 15.383  6.7314 -0.2148 2.1024  2.7943  2.8802  -3.6467 3.0759  23.401  8.6763 14.614  6.9875 8.786770       11.14020 
1 1 1 1 20 10  o 53.571  4.4364 15.857  2.5128  15.377  3.3761  16.454  3.7624  51.903  6.2207 53.411  6.7534 -1.508049      9.181787 
1 1 1 1 20 11  o 50.294  4.6762 14.058  2.4804  15.718  3.3317  11.993  3.7152  52.521  6.0568 44.699  8.0883 7.822609       10.10474 
1 1 1 1 20 12  f 78.599  4.0039 33.885  3.3464  34.061  4.8706  33.727  4.6056  77.556  5.9314 77.405  5.6151 0.1504593      8.167622 
1 1 1 1 20 13  o 45.759  5.6788 11.917  2.7128  11.694  4.0518  12.098  3.6522  43.371  9.0491 44.861  7.9203 -1.489857      12.02574 
1 1 1 1 20 14  o 67.303  5.1548 25.395  3.6733  23.258  4.6157  29.087  6.0662  63.157  6.9659 69.469  8.3521 -6.311714      10.87573 
1 1 1 1 20 15  o 47.448  8.6909 13.885  4.2374  13.885  4.2374  0.0000  0.0000  47.448  8.6909 ?       ?      0.000000       8.690926 
1 1 1 1 20 16  o 76.866  4.5292 32.800  3.6979  32.446  4.1659  34.118  8.0302  76.003  5.1682 72.424  10.716 3.579002       11.89705 
1 1 1 1 20 17  o 42.289  7.3352 10.716  3.1896  10.725  3.4444  10.660  8.4505  41.892  7.9982 37.368  14.614 4.523937       16.65942 
1 1 1 1 20 18  o 27.044  9.2577 4.5056  3.2149  3.6580  3.5034  9.0243  8.0891  25.437  9.5418 35.204  14.126 -9.767078      17.04683 
1 1 1 1 20 19  o 47.434  6.9634 13.385  3.4191  12.736  3.7840  16.269  7.9800  45.461  8.0986 44.552  14.574 0.9084892      16.67305 
1 1 1 1 20 20  o 29.832  7.4698 5.5083  2.3722  4.2719  3.3501  6.7515  3.3594  26.347  9.4177 32.085  9.2840 -5.738483      13.22445 
1 1 1 1 20 21  o 87.633  4.0638 42.541  3.7995  39.138  5.0215  47.098  5.8111  82.391  5.7486 90.009  6.0871 -7.618408      8.372512 
1 1 1 1 20 22  o 19.533  7.2144 2.0418  1.9876  2.3868  3.3530  1.8549  2.4679  22.346  9.0495 19.910  7.8633 2.435150       11.98848 
1 1 1 1 21 -18 o 18.899  8.6943 -1.1476 4.0312  1.2948  7.4915  -2.1430 4.7827  25.957  11.908 19.532  9.1488 6.424601       15.01688 
1 1 1 1 21 -17 o 24.412  10.117 2.8707  4.3154  1.2941  9.1840  3.3175  4.8887  27.732  12.886 25.639  10.709 2.093071       16.75488 
1 1 1 1 21 -16 o 27.377  9.8682 4.7888  3.6856  12.219  5.4634  -1.4159 4.9927  40.672  11.860 20.819  9.6129 19.85276       15.26659 
1 1 1 1 21 -15 o 33.229  10.579 7.6037  4.2232  16.481  5.9498  -1.4108 5.9956  48.066  11.710 22.672  10.492 25.39322       15.72259 
1 1 1 1 21 -14 o 47.424  7.4011 13.589  3.6224  17.318  6.2699  11.721  4.4380  49.163  12.048 41.943  10.049 7.219818       15.68876 
1 1 1 1 21 -13 o 22.167  8.7744 2.2924  3.0793  8.5621  5.5642  -0.4756 3.6971  34.609  12.161 19.297  8.6572 15.31126       14.92799 
1 1 1 1 21 -12 o 47.918  7.1863 13.705  3.5607  19.125  6.4956  11.377  4.2573  52.316  11.905 41.774  9.7328 10.54220       15.37741 
1 1 1 1 21 -11 o 57.584  5.5833 18.902  3.3871  21.027  6.5569  18.128  3.9557  55.607  11.434 55.535  6.8196 0.7151794E-01  13.31317 
1 1 1 1 21 -10 o 25.723  9.0379 3.9311  3.0731  7.5561  7.2272  3.1311  3.3953  33.518  13.387 24.355  9.3334 9.163031       16.31918 
1 1 1 1 21 -9  o 38.482  9.1766 9.4318  3.7146  9.7749  7.2057  9.3075  4.3350  36.496  13.685 37.372  10.459 -0.8761101     17.22467 
1 1 1 1 21 -8  o 33.402  9.1042 7.1032  3.3332  5.1228  7.3057  7.6238  3.7458  30.960  13.022 34.263  9.7700 -3.302034      16.27920 
1 1 1 1 21 -7  o 86.198  4.9598 41.524  4.5420  42.854  10.790  41.238  5.0073  77.451  13.551 85.438  5.5227 -7.986809      14.63339 
1 1 1 1 21 -6  o 61.757  5.3129 21.504  3.4666  25.150  8.3245  20.739  3.8129  59.036  13.509 60.191  6.0181 -1.154530      14.78871 
1 1 1 1 21 -5  o 39.624  7.4575 9.4153  3.0370  7.2074  6.9749  9.9318  3.3736  33.429  13.214 40.329  8.1215 -6.900192      15.51014 
1 1 1 1 21 -4  o 45.254  7.1642 12.110  3.3438  0.0000  0.0000  12.110  3.3438  ?       ?      45.254  7.1642 0.000000       7.164210 
1 1 1 1 21 -3  o 19.186  8.4210 -0.0089 3.3125  0.0000  0.0000  -0.0089 3.3125  ?       ?      19.186  8.4210 0.000000       8.421004 
1 1 1 1 21 -2  o 20.734  8.5372 1.3974  3.0452  0.0000  0.0000  1.3974  3.0452  ?       ?      20.734  8.5372 0.000000       8.537201 
1 1 1 1 21 -1  o 46.525  6.4344 12.542  3.1084  13.850  5.0021  11.719  3.9673  46.205  10.398 43.485  8.8522 2.719540       13.65601 
1 1 1 1 21 0   o 35.817  7.2708 7.6698  2.6835  13.297  4.9167  5.2825  3.2026  45.246  10.403 29.162  9.2051 16.08393       13.89064 
1 1 1 1 21 1   o 23.046  8.3116 2.8938  2.6152  5.8942  5.6848  2.0885  2.9453  31.200  12.046 21.820  8.5989 9.379457       14.79996 
1 1 1 1 21 2   f 21.289  6.9486 2.5849  1.8143  4.9492  2.5939  0.3199  2.5388  28.424  8.1386 17.595  7.5476 10.82961       11.09966 
1 1 1 1 21 3   o 40.125  6.0145 9.2850  2.4954  10.124  4.3174  8.8640  3.0580  39.444  10.188 38.289  7.7516 1.154110       12.80149 
1 1 1 1 21 4   o 35.097  6.4708 7.2268  2.3337  8.4130  3.4114  6.1834  3.1996  36.663  8.8270 31.340  9.0582 5.323545       12.64781 
1 1 1 1 21 5   o 62.489  4.0686 21.522  2.6977  21.904  3.7699  21.120  3.8620  62.068  5.7585 60.755  6.0381 1.313095       8.343839 
1 1 1 1 21 6   o 72.350  4.3868 28.978  3.3702  31.313  4.0374  23.612  6.1205  74.752  5.0927 61.197  9.6975 13.55462       10.95338 
1 1 1 1 21 7   o 49.183  7.4700 14.426  3.7965  20.756  4.8156  4.0297  6.1714  58.812  7.8720 28.876  12.044 29.93603       14.38857 
1 1 1 1 21 8   o 47.774  5.8631 13.099  2.9257  13.884  3.5033  11.291  5.3192  48.532  6.9656 40.326  11.686 8.205997       13.60466 
1 1 1 1 21 9   o 27.013  8.2423 4.4878  2.5922  4.3182  3.1923  4.8162  4.4413  26.706  9.2212 28.426  10.727 -1.720352      14.14551 
1 1 1 1 21 10  o 45.154  5.3751 11.607  2.5386  11.473  3.3277  11.794  3.9264  43.727  7.3969 43.405  8.7802 0.3211365      11.48067 
1 1 1 1 21 11  o 29.700  7.3199 5.3779  2.3046  4.4712  3.1038  6.4919  3.4404  26.950  9.0971 31.692  9.4568 -4.742228      13.12205 
1 1 1 1 21 12  o 22.978  8.2035 2.9877  2.5412  -0.1640 3.8598  5.3990  3.3761  20.085  8.9397 29.083  9.4779 -8.997995      13.02877 
1 1 1 1 21 13  o 34.275  7.1845 7.1254  2.5432  8.5258  3.4026  5.3530  3.8281  36.548  8.8259 28.915  10.091 7.632910       13.40636 
1 1 1 1 21 14  o 22.962  8.2487 3.0079  2.5731  2.2824  3.2707  4.1860  4.1680  22.394  8.9837 26.778  10.321 -4.383770      13.68322 
1 1 1 1 21 15  o 67.509  4.6258 25.560  3.3116  27.239  4.3593  23.270  5.0924  68.567  6.0199 61.615  7.9307 6.951721       9.956703 
1 1 1 1 21 16  o 26.598  8.4620 4.4839  2.7023  -0.4563 3.4744  12.049  4.2995  18.604  8.3657 42.545  9.6890 -23.94024      12.80088 
1 1 1 1 21 17  o 42.624  6.5993 10.888  2.9041  11.239  3.6305  10.264  4.8390  41.957  8.4033 37.519  11.220 4.438282       14.01797 
1 1 1 1 21 18  o 72.645  4.5212 29.746  3.4868  30.537  5.8546  29.310  4.3405  69.827  8.0032 70.920  5.7870 -1.092857      9.876242 
1 1 1 1 22 -12 o 25.251  9.9284 3.8062  3.9181  0.0000  0.0000  3.8062  3.9181  ?       ?      25.251  9.9284 0.000000       9.928363 
1 1 1 1 22 -11 o 40.781  10.443 11.690  4.5635  0.0000  0.0000  11.690  4.5635  ?       ?      40.781  10.443 0.000000       10.44307 
1 1 1 1 22 -10 o 41.047  8.5407 10.829  3.6185  11.572  6.2000  10.446  4.4562  38.055  12.857 38.520  10.538 -0.4648323     16.62403 
1 1 1 1 22 -9  o 29.278  9.3738 5.6764  3.3120  14.036  6.1720  2.2958  3.9250  42.592  12.657 23.146  9.6255 19.44530       15.90095 
1 1 1 1 22 -8  o 19.244  8.3066 0.6524  3.1117  0.3320  6.0266  0.7689  3.6335  24.010  10.886 20.522  8.9168 3.488489       14.07202 
1 1 1 1 22 -7  o 21.203  8.7312 1.7563  3.1857  8.9270  6.2378  -0.7740 3.7054  34.375  12.764 18.814  8.5326 15.56117       15.35325 
1 1 1 1 22 -6  o 52.355  6.0038 15.946  3.2929  26.352  9.2889  14.450  3.5216  56.101  15.160 49.180  6.9017 6.920212       16.65670 
1 1 1 1 22 -5  o 47.175  7.8575 13.691  3.8157  26.760  7.8865  9.6970  4.3600  60.650  12.600 37.566  10.481 23.08366       16.38908 
1 1 1 1 22 -4  o 21.020  8.2990 2.0397  2.7482  8.4041  5.9508  0.3144  3.0984  33.923  12.491 18.811  8.2030 15.11265       14.94394 
1 1 1 1 22 -3  o 20.652  8.1441 1.9452  2.6437  -1.0341 5.7098  2.7582  2.9827  22.588  10.375 22.860  8.7509 -0.2722282     13.57268 
1 1 1 1 22 -2  o 46.890  5.9731 12.775  2.9203  12.582  5.0308  12.873  3.5864  42.592  10.996 45.992  7.5727 -3.399887      13.35094 
1 1 1 1 22 -1  o 21.618  8.1240 2.4600  2.5419  -2.1690 4.4847  4.6509  3.0854  19.299  8.9798 27.170  9.0705 -7.870087      12.76363 
1 1 1 1 22 0   o 13.288  6.2913 -2.3053 2.3725  0.9454  4.1439  -3.8904 2.8937  21.900  9.5190 13.581  6.5648 8.318840       11.56324 
1 1 1 1 22 1   o 39.007  6.4237 8.9979  2.5803  9.0841  5.8672  8.9773  2.8730  35.131  12.473 38.457  7.2685 -3.326904      14.43654 
1 1 1 1 22 2   o 53.769  5.2123 16.442  2.9525  10.815  5.0179  19.422  3.6515  39.059  11.359 57.914  5.9966 -18.85463      12.84505 
1 1 1 1 22 3   o 41.042  6.8269 10.067  2.8843  14.259  7.6196  9.3655  3.1162  41.600  14.252 38.960  7.7695 2.639923       16.23262 
1 1 1 1 22 4   o 44.652  6.5427 11.793  3.0244  0.0001  8.3730  13.563  3.2434  26.813  12.404 47.953  6.5077 -21.14062      14.00767 
1 1 1 1 22 5   o 36.461  7.4311 8.1546  2.7927  -0.7206 7.6822  9.5061  2.9978  25.507  11.829 39.466  7.3911 -13.95883      13.94816 
1 1 1 1 22 6   o 39.891  6.1179 9.3492  2.5206  13.205  4.4586  7.5378  3.0559  44.821  9.6121 34.392  8.4004 10.42885       12.76555 
1 1 1 1 22 7   o 41.526  6.2113 10.159  2.6673  16.637  5.3055  7.9675  3.0856  49.654  10.350 35.401  8.3118 14.25255       13.27471 
1 1 1 1 22 8   o 16.044  6.9330 0.2132  2.1728  5.7453  4.4341  -1.5349 2.4925  29.343  10.786 14.524  6.7362 14.81906       12.71653 
1 1 1 1 22 9   o 21.032  8.8120 1.5551  3.3251  2.3027  4.2250  0.3385  5.3897  23.573  9.9078 23.020  10.379 0.5525475      14.34882 
1 1 1 1 22 10  f 48.319  6.0489 13.719  3.0500  15.585  5.8508  13.022  3.5740  45.883  11.864 45.938  7.5550 -0.5491638E-01 14.06539 
1 1 1 1 22 11  o 26.483  8.5841 4.5250  2.7710  4.6325  5.8236  4.4936  3.1506  27.870  11.668 26.381  9.1578 1.488602       14.83299 
1 1 1 1 22 12  o 27.416  8.3609 4.8975  2.6678  -0.5812 4.9045  7.1998  3.1794  21.071  9.6552 32.845  8.8662 -11.77391      13.10849 
1 1 1 2 1  -45 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?        
1 1 1 2 1  -44 o 20.494  8.5026 1.1172  3.0524  0.0000  0.0000  1.1172  3.0524  ?       ?      20.494  8.5026 0.000000       8.502553 
1 1 1 2 1  -43 x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?        
1 1 1 2 1  -42 o 44.820  9.2030 12.103  4.2534  0.0000  0.0000  12.103  4.2534  ?       ?      44.820  9.2030 0.000000       9.203048 
1 1 1 2 1  -41 o 27.788  9.2366 4.3893  3.2006  0.0000  0.0000  4.3893  3.2006  ?       ?      27.788  9.2366 0.000000       9.236617 
1 1 1 2 1  -40 o 58.540  8.2763 19.714  5.0250  0.0000  0.0000  19.714  5.0250  ?       ?      58.540  8.2763 0.000000       8.276327 
1 1 1 2 1  -39 o 163.870 8.5578 151.479 14.910  0.0000  0.0000  151.479 14.910  ?       ?      163.870 8.5578 0.000000       8.557776 
1 1 1 2 1  -38 o 49.209  8.6111 13.836  4.3562  0.0000  0.0000  13.836  4.3562  ?       ?      49.209  8.6111 0.000000       8.611087 
1 1 1 2 1  -37 o 83.513  7.6101 38.528  6.7062  0.0000  0.0000  38.528  6.7062  ?       ?      83.513  7.6101 0.000000       7.610054 
1 1 1 2 1  -36 o 83.386  4.7459 37.533  4.2047  0.0000  0.0000  37.533  4.2047  ?       ?      83.386  4.7459 0.000000       4.745857 
1 1 1 2 1  -35 o 77.942  7.8270 33.348  6.4208  0.0000  0.0000  33.348  6.4208  ?       ?      77.942  7.8270 0.000000       7.827037 
1 1 1 2 1  -34 o 218.303 6.4893 257.098 15.114  0.0000  0.0000  257.098 15.114  ?       ?      218.303 6.4893 0.000000       6.489336 
1 1 1 2 1  -33 o 120.746 4.3672 78.123  5.6260  0.0000  0.0000  78.123  5.6260  ?       ?      120.746 4.3672 0.000000       4.367170 
1 1 1 2 1  -32 o 25.832  5.4718 3.7170  1.4611  0.0000  0.0000  3.7170  1.4611  ?       ?      25.832  5.4718 0.000000       5.471801 
1 1 1 2 1  -31 o 234.873 6.7617 296.990 16.944  309.575 25.145  286.523 22.932  238.566 9.8792 229.741 9.3558 8.825638       13.60627 
1 1 1 2 1  -30 o 146.839 4.2340 115.416 6.6332  149.997 12.848  102.848 7.7453  166.856 7.2170 138.488 5.2420 28.36789       8.919888 
1 1 1 2 1  -29 o 192.815 3.5424 198.770 7.2873  222.693 18.009  194.086 7.9689  203.065 8.3123 190.481 3.9212 12.58365       9.190749 
1 1 1 2 1  -28 o 87.861  4.0633 41.293  3.8089  42.547  7.1427  40.794  4.5025  88.563  7.6339 87.144  4.8622 1.418633       9.050838 
1 1 1 2 1  -27 o 217.498 4.4458 253.103 10.316  302.625 21.799  238.811 11.711  236.854 8.6264 211.152 5.1983 25.70131       10.07159 
1 1 1 2 1  -26 o 52.954  4.2830 15.094  2.3991  23.787  4.6050  11.855  2.8106  66.258  6.6023 46.688  5.7650 19.57037       8.764989 
1 1 1 2 1  -25 o 80.855  3.1978 34.918  2.7585  42.406  6.3575  33.181  3.0618  88.659  6.7724 78.805  3.6416 9.854111       7.689367 
1 1 1 2 1  -24 o 214.081 4.4159 244.989 10.086  273.593 21.134  236.552 11.477  225.547 8.7824 210.288 5.1157 15.25882       10.16367 
1 1 1 2 1  -23 o 54.540  3.3886 15.945  1.9620  21.320  4.7976  14.866  2.1500  62.650  7.3154 52.614  3.8570 10.03637       8.269913 
1 1 1 2 1  -22 o 65.688  3.7799 23.118  2.6379  0.0000  0.0000  23.118  2.6379  ?       ?      65.688  3.7799 0.000000       3.779919 
1 1 1 2 1  -21 o 204.760 6.1277 224.154 13.386  0.0000  0.0000  224.154 13.386  ?       ?      204.760 6.1277 0.000000       6.127708 
1 1 1 2 1  -20 o 290.403 7.7921 451.227 24.143  0.0000  0.0000  451.227 24.143  ?       ?      290.403 7.7921 0.000000       7.792135 
1 1 1 2 1  -19 o 528.806 10.633 1498.81 59.987  1390.05 104.126 1552.84 73.389  506.529 19.268 537.683 12.793 -31.15414      23.12819 
1 1 1 2 1  -18 o 618.906 12.285 2054.73 81.119  1987.79 140.671 2088.08 99.291  605.158 21.788 623.084 14.936 -17.92584      26.41569 
1 1 1 2 1  -17 o 252.696 5.8245 341.017 15.703  317.201 27.252  352.854 19.213  243.406 10.494 256.979 7.0076 -13.57341      12.61877 
1 1 1 2 1  -16 o 374.061 7.6898 747.800 30.689  724.034 53.175  759.670 37.579  367.351 13.568 376.852 9.3466 -9.500793      16.47532 
1 1 1 2 1  -15 o 113.510 4.5901 68.778  5.5587  70.372  8.1977  67.421  7.5630  114.576 6.7358 112.172 6.3456 2.404526       9.254062 
1 1 1 2 1  -14 o 100.624 4.4259 54.050  4.7515  54.434  7.0165  53.725  6.4575  100.726 6.5650 100.107 6.0749 0.6190491      8.944448 
1 1 1 2 1  -13 o 180.303 7.6395 173.860 14.696  0.0000  0.0000  173.860 14.696  ?       ?      180.303 7.6395 0.000000       7.639461 
1 1 1 2 1  -12 o 187.705 5.5758 188.294 11.166  198.980 16.094  178.378 15.505  192.787 7.8247 182.522 7.9621 10.26480       11.16340 
1 1 1 2 1  -11 o 212.107 6.0937 240.673 13.790  208.829 19.755  270.935 19.258  197.197 9.3897 224.816 8.0290 -27.61856      12.35438 
1 1 1 2 1  -10 o 179.977 7.8258 173.712 15.027  173.712 15.027  0.0000  0.0000  179.977 7.8258 ?       ?      0.000000       7.825804 
1 1 1 2 1  -9  o 236.442 6.3487 299.197 16.015  299.197 16.015  0.0000  0.0000  236.442 6.3487 ?       ?      0.000000       6.348667 
1 1 1 2 1  -8  o 394.749 13.985 841.932 58.900  841.932 58.900  0.0000  0.0000  394.749 13.985 ?       ?      0.000000       13.98513 
1 1 1 2 1  -7  o 290.682 7.5401 452.046 23.384  452.046 23.384  0.0000  0.0000  290.682 7.5401 ?       ?      0.000000       7.540091 
1 1 1 2 1  -6  o 262.565 5.7129 368.248 16.003  353.621 19.741  396.290 27.333  257.198 7.1941 272.070 9.4165 -14.87231      11.85009 
1 1 1 2 1  -5  o 556.915 9.6215 1659.85 57.169  1613.63 80.821  1706.14 80.877  548.170 13.819 563.764 13.446 -15.59387      19.28140 
1 1 1 2 1  -4  o 768.588 13.057 3168.15 107.072 3154.23 151.418 3182.07 151.429 764.820 18.556 768.224 18.476 -3.403687      26.18555 
1 1 1 2 1  -3  o 351.910 6.3060 661.396 23.676  681.433 33.495  641.389 33.470  357.005 8.7940 346.332 9.0582 10.67227       12.62477 
1 1 1 2 1  -2  o 449.193 7.8301 1078.23 37.525  1152.23 53.079  1004.29 53.059  464.000 10.722 433.088 11.483 30.91257       15.71066 
1 1 1 2 1  -1  o 609.366 10.320 1986.58 67.096  2021.82 94.872  1951.33 94.904  613.887 14.485 603.028 14.751 10.85919       20.67401 
1 1 1 2 1  0   o 529.242 8.9753 1497.41 50.679  1448.04 71.674  1546.78 71.668  519.841 12.923 537.349 12.501 -17.50824      17.98002 
1 1 1 2 1  1   o 234.786 4.5215 294.225 11.326  286.022 16.036  302.391 15.999  231.422 6.4948 237.959 6.3018 -6.537567      9.049586 
1 1 1 2 1  2   o 288.761 5.2636 445.156 16.216  458.321 22.938  432.003 22.927  292.892 7.3406 284.345 7.5576 8.546570       10.53575 
1 1 1 2 1  3   o 248.298 4.7094 329.097 12.476  355.961 17.651  302.281 17.635  258.163 6.4086 237.877 6.9487 20.28595       9.452750 
1 1 1 2 1  4   o 631.532 10.446 2134.89 70.384  2229.17 99.515  2040.52 99.561  644.313 14.477 616.257 15.143 28.05560       20.94926 
1 1 1 2 1  5   o 751.280 12.674 3027.75 101.591 3188.98 202.286 2973.38 117.481 765.037 24.783 743.749 14.805 21.28778       28.86887 
1 1 1 2 1  6   o 102.455 2.2821 56.009  2.4946  59.758  3.7453  53.020  3.3443  105.817 3.3175 99.674  3.1448 6.142303       4.571194 
1 1 1 2 1  7   o 251.172 4.4852 336.884 12.019  314.532 16.555  361.797 17.478  242.569 6.3970 260.165 6.2967 -17.59622      8.976056 
1 1 1 2 1  8   o 164.497 3.0673 144.438 5.3832  143.035 6.8399  146.722 8.7260  163.665 3.9172 165.712 4.9356 -2.046967      6.301126 
1 1 1 2 1  9   o 38.322  2.4693 7.8705  1.0042  8.3133  1.3852  7.3799  1.4579  39.318  3.3335 36.984  3.7466 2.333580       5.014850 
1 1 1 2 1  10  f 152.090 2.9505 123.489 4.7876  123.307 6.0103  123.803 7.9190  151.945 3.7076 152.185 4.8773 -0.2393646     6.126461 
1 1 1 2 1  11  o 303.211 6.0109 491.783 19.445  471.773 23.377  536.722 35.032  296.772 7.3830 315.904 10.394 -19.13205      12.74937 
1 1 1 2 1  12  o 485.628 11.902 1268.53 61.668  0.0000  0.0000  1268.53 61.668  ?       ?      485.628 11.902 0.000000       11.90229 
1 1 1 2 1  13  o 148.045 4.2060 117.008 6.6433  117.193 11.824  116.923 8.0307  147.847 7.5208 147.965 5.0871 -0.1175537     9.079715 
1 1 1 2 1  14  o 417.011 8.2177 929.862 36.561  931.332 44.673  926.880 63.628  417.097 10.039 415.333 14.359 1.764343       17.52032 
1 1 1 2 1  15  o 158.018 4.0417 133.270 6.8139  139.994 8.2097  118.384 12.216  161.939 4.7517 148.629 7.7304 13.31007       9.074070 
1 1 1 2 1  16  o 247.683 6.8838 327.742 18.191  364.298 26.081  293.114 25.384  260.966 9.3673 234.028 10.166 26.93805       13.82398 
1 1 1 2 1  17  o 162.479 3.7561 140.893 6.5111  142.882 8.8111  138.499 9.6641  163.591 5.0483 161.046 5.6245 2.544815       7.557817 
1 1 1 2 1  18  o 521.573 8.6964 1455.24 48.393  1460.53 67.918  1449.79 68.970  521.819 12.199 519.840 12.436 1.978577       17.42035 
1 1 1 2 1  19  o 145.806 3.5656 113.469 5.5466  109.326 7.4101  118.749 8.3647  143.087 4.8540 149.113 5.2579 -6.025833      7.155854 
1 1 1 2 1  20  o 472.310 8.2132 1193.96 41.387  1236.60 57.944  1149.55 59.134  479.956 11.316 462.580 11.982 17.37640       16.48062 
1 1 1 2 1  21  o 282.090 5.3402 425.208 16.072  434.412 22.133  414.942 23.376  284.921 7.2811 278.389 7.8704 6.531250       10.72180 
1 1 1 2 1  22  o 394.016 6.1054 830.444 25.666  809.096 32.839  863.951 41.142  388.556 7.9216 401.076 9.6146 -12.52017      12.45759 
1 1 1 2 1  23  o 176.396 3.9154 166.213 7.3687  166.076 8.3805  166.680 15.470  176.288 4.4557 176.235 8.2277 0.5308533E-01  9.356749 
1 1 1 2 1  24  o 242.810 4.7748 315.265 12.369  319.998 14.143  299.868 25.510  244.541 5.4209 235.811 10.140 8.730026       11.49784 
1 1 1 2 1  25  o 112.633 3.2786 67.763  3.9398  64.658  4.4379  79.313  8.5593  109.998 3.7815 121.432 6.6317 -11.43392      7.634059 
1 1 1 2 1  26  o 155.277 4.5729 128.985 7.5756  119.273 9.2354  148.960 13.245  149.188 5.8023 166.476 7.4571 -17.28827      9.448566 
1 1 1 2 1  27  o 125.456 7.6049 84.995  10.131  84.995  10.131  0.0000  0.0000  125.456 7.6049 ?       ?      0.000000       7.604916 
1 1 1 2 1  28  o 46.405  8.4554 11.974  4.0320  11.974  4.0320  0.0000  0.0000  46.405  8.4554 ?       ?      0.000000       8.455371 
1 1 1 2 1  29  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?        
1 1 1 2 1  30  o 56.519  5.6016 17.308  3.3333  17.308  3.3333  0.0000  0.0000  56.519  5.6016 ?       ?      0.000000       5.601618 
1 1 1 2 1  31  o 78.242  5.1232 32.967  4.2531  32.967  4.2531  0.0000  0.0000  78.242  5.1232 ?       ?      0.000000       5.123218 
1 1 1 2 1  32  f 173.754 5.9104 162.250 10.957  162.250 10.957  0.0000  0.0000  173.754 5.9104 ?       ?      0.000000       5.910419 
1 1 1 2 1  33  o 101.738 5.0316 55.543  5.4615  55.543  5.4615  0.0000  0.0000  101.738 5.0316 ?       ?      0.000000       5.031616 
1 1 1 2 1  34  o 138.741 4.1346 103.155 6.1202  103.155 6.1202  0.0000  0.0000  138.741 4.1346 ?       ?      0.000000       4.134638 
1 1 1 2 1  35  o 180.579 4.6795 175.162 9.0154  175.162 9.0154  0.0000  0.0000  180.579 4.6795 ?       ?      0.000000       4.679470 
1 1 1 2 1  36  o 126.480 3.9709 85.858  5.3584  85.858  5.3584  0.0000  0.0000  126.480 3.9709 ?       ?      0.000000       3.970861 
1 1 1 2 1  37  o 87.275  3.6480 40.893  3.3968  40.893  3.3968  0.0000  0.0000  87.275  3.6480 ?       ?      0.000000       3.648019 
1 1 1 2 1  38  o 78.288  6.9554 33.892  5.7490  33.892  5.7490  0.0000  0.0000  78.288  6.9554 ?       ?      0.000000       6.955404 
1 1 1 2 1  39  o 41.218  8.0648 9.7906  3.4195  9.7906  3.4195  0.0000  0.0000  41.218  8.0648 ?       ?      0.000000       8.064790 
1 1 1 2 1  40  o 43.047  7.9713 10.730  3.5262  10.730  3.5262  0.0000  0.0000  43.047  7.9713 ?       ?      0.000000       7.971345 
1 1 1 2 1  41  o 68.707  5.0529 25.983  3.6780  25.983  3.6780  0.0000  0.0000  68.707  5.0529 ?       ?      0.000000       5.052943 
1 1 1 2 1  42  o 27.322  5.3890 4.2480  1.5151  4.2480  1.5151  0.0000  0.0000  27.322  5.3890 ?       ?      0.000000       5.388951 
1 1 1 2 1  43  o 31.819  5.3667 5.7335  1.7570  5.7335  1.7570  0.0000  0.0000  31.819  5.3667 ?       ?      0.000000       5.366671 
1 1 1 2 1  44  o 12.443  5.9006 -2.3109 2.1036  -2.3109 2.1036  0.0000  0.0000  12.443  5.9006 ?       ?      0.000000       5.900594 
1 1 1 2 1  45  o 25.223  9.0447 3.5842  3.0924  3.5842  3.0924  0.0000  0.0000  25.223  9.0447 ?       ?      0.000000       9.044747 
1 1 1 2 2  -44 f 52.655  5.5117 15.591  3.0505  0.0000  0.0000  15.591  3.0505  ?       ?      52.655  5.5117 0.000000       5.511724 
1 1 1 2 2  -43 o 33.321  7.4657 6.5677  2.5883  0.0000  0.0000  6.5677  2.5883  ?       ?      33.321  7.4657 0.000000       7.465732 
1 1 1 2 2  -42 o 84.117  5.0523 39.024  4.5132  0.0000  0.0000  39.024  4.5132  ?       ?      84.117  5.0523 0.000000       5.052329 
1 1 1 2 2  -41 o 60.231  5.2321 20.062  3.3288  0.0000  0.0000  20.062  3.3288  ?       ?      60.231  5.2321 0.000000       5.232059 
1 1 1 2 2  -40 o 50.417  5.4630 14.089  2.8916  0.0000  0.0000  14.089  2.8916  ?       ?      50.417  5.4630 0.000000       5.463006 
1 1 1 2 2  -39 f 66.367  5.0404 24.097  3.5423  0.0000  0.0000  24.097  3.5423  ?       ?      66.367  5.0404 0.000000       5.040377 
1 1 1 2 2  -38 o 69.505  6.4098 26.656  4.6996  0.0000  0.0000  26.656  4.6996  ?       ?      69.505  6.4098 0.000000       6.409773 
1 1 1 2 2  -37 o 91.068  4.8862 44.908  4.7301  0.0000  0.0000  44.908  4.7301  ?       ?      91.068  4.8862 0.000000       4.886179 
1 1 1 2 2  -36 o 240.649 9.6645 320.752 24.813  0.0000  0.0000  320.752 24.813  ?       ?      240.649 9.6645 0.000000       9.664495 
1 1 1 2 2  -35 o 40.104  6.0689 8.8738  2.5155  11.139  5.8252  8.3546  2.7890  43.914  12.063 38.685  7.0158 5.228462       13.95475 
1 1 1 2 2  -34 o 127.427 4.3243 87.076  5.8789  99.836  11.248  82.280  6.8959  135.428 7.8177 123.719 5.2243 11.70885       9.402672 
1 1 1 2 2  -33 o 145.373 4.5359 113.302 7.0351  123.965 13.121  109.000 8.3343  151.005 8.1748 142.422 5.4849 8.583054       9.844321 
1 1 1 2 2  -32 o 113.854 5.6166 69.629  6.8225  75.995  9.8143  63.675  9.4908  118.318 7.8188 108.139 8.2892 10.17838       11.39497 
1 1 1 2 2  -31 o 116.057 7.9545 73.113  9.7900  73.113  9.7900  0.0000  0.0000  116.057 7.9545 ?       ?      0.000000       7.954547 
1 1 1 2 2  -30 o 190.588 9.0734 196.891 18.450  196.891 18.450  0.0000  0.0000  190.588 9.0734 ?       ?      0.000000       9.073391 
1 1 1 2 2  -29 o 191.975 9.0720 199.584 18.581  199.584 18.581  0.0000  0.0000  191.975 9.0720 ?       ?      0.000000       9.072001 
1 1 1 2 2  -28 o 202.912 6.2738 221.118 13.582  211.595 20.103  229.116 18.423  197.631 9.5341 206.010 8.3819 -8.378143      12.69469 
1 1 1 2 2  -27 o 148.845 4.5140 118.562 7.1684  109.292 12.973  122.637 8.6007  142.062 8.5996 151.286 5.3286 -9.223755      10.11668 
1 1 1 2 2  -26 o 52.336  4.5793 14.766  2.5312  14.871  4.7924  14.726  2.9810  51.779  9.0018 52.151  5.4375 -0.3717575     10.51662 
1 1 1 2 2  -25 f 238.639 5.6192 305.013 14.307  326.238 25.353  295.097 17.330  245.841 9.6661 234.484 6.9271 11.35686       11.89196 
1 1 1 2 2  -24 o 160.005 4.5583 136.891 7.7815  153.135 13.965  129.576 9.3712  168.860 7.7515 155.574 5.6459 13.28539       9.589705 
1 1 1 2 2  -23 o 320.273 6.9072 549.698 23.602  558.285 41.332  545.544 28.751  321.266 12.059 318.698 8.4556 2.567932       14.72771 
1 1 1 2 2  -22 o 148.457 4.4365 117.755 7.0269  124.568 12.508  114.613 8.4940  152.255 7.7254 146.405 5.4379 5.850235       9.447412 
1 1 1 2 2  -21 o 322.225 6.9173 555.612 23.780  550.205 41.476  558.260 29.025  319.611 12.163 322.747 8.4293 -3.136780      14.79850 
1 1 1 2 2  -20 o 352.723 9.0916 666.641 34.214  649.376 48.952  683.130 47.838  347.271 13.212 356.336 12.583 -9.065521      18.24556 
1 1 1 2 2  -19 o 245.821 6.9160 323.054 18.138  304.610 26.157  340.138 25.174  238.388 10.284 252.010 9.3630 -13.62161      13.90803 
1 1 1 2 2  -18 o 490.530 12.093 1291.02 63.288  1242.02 89.965  1339.02 89.046  479.597 17.582 498.250 16.751 -18.65338      24.28442 
1 1 1 2 2  -17 o 182.901 5.7047 178.658 11.132  178.226 16.127  179.051 15.385  182.565 8.2799 183.008 7.8795 -0.4430847     11.42990 
1 1 1 2 2  -16 o 399.484 14.069 856.742 59.964  0.0000  0.0000  856.742 59.964  ?       ?      399.484 14.069 0.000000       14.06902 
1 1 1 2 2  -15 o 284.427 10.575 433.076 32.091  0.0000  0.0000  433.076 32.091  ?       ?      284.427 10.575 0.000000       10.57510 
1 1 1 2 2  -14 o 334.117 12.044 598.348 42.933  0.0000  0.0000  598.348 42.933  ?       ?      334.117 12.044 0.000000       12.04383 
1 1 1 2 2  -13 o 479.370 11.820 1232.25 60.450  1141.17 85.785  1322.09 85.196  459.894 17.484 495.431 16.118 -35.53708      23.77946 
1 1 1 2 2  -12 o 287.190 7.5585 441.146 23.159  444.757 33.022  437.650 32.489  287.974 10.748 285.676 10.660 2.297699       15.13760 
1 1 1 2 2  -11 o 229.456 9.1666 282.317 22.440  282.317 22.440  0.0000  0.0000  229.456 9.1666 ?       ?      0.000000       9.166587 
1 1 1 2 2  -10 o 82.249  3.3888 36.120  2.9737  35.263  3.7045  37.673  4.9865  81.132  4.2950 83.745  5.6135 -2.613480      7.068109 
1 1 1 2 2  -9  o 168.901 5.2537 152.547 9.4672  148.321 13.610  156.509 13.178  166.319 7.6698 170.897 7.2275 -4.578094      10.53868 
1 1 1 2 2  -8  o 146.941 4.0289 115.336 6.3162  113.688 7.8640  118.332 10.602  145.831 5.0544 148.663 6.6846 -2.831223      8.380397 
1 1 1 2 2  -7  o 331.377 6.9124 587.713 24.438  591.315 30.141  580.800 41.752  332.111 8.5065 328.362 11.918 3.748932       14.64240 
1 1 1 2 2  -6  o 191.050 4.0544 194.891 8.2641  185.715 11.731  203.932 11.644  186.400 5.8988 195.349 5.5869 -8.948410      8.124569 
1 1 1 2 2  -5  o 185.396 3.9616 183.484 7.8359  184.659 11.149  182.338 11.016  185.922 5.6206 184.751 5.5885 1.170807       7.926047 
1 1 1 2 2  -4  o 313.440 6.6982 525.029 22.400  517.750 27.246  540.209 39.345  311.120 8.2083 317.368 11.620 -6.248199      14.22664 
1 1 1 2 2  -3  o 243.288 5.5631 316.107 14.440  319.832 17.494  308.143 25.580  244.654 6.7020 239.898 9.9941 4.756012       12.03327 
1 1 1 2 2  -2  o 340.858 7.3292 620.896 26.654  671.928 32.437  514.813 46.768  354.471 8.5770 309.619 14.158 44.85193       16.55309 
1 1 1 2 2  -1  o 149.588 4.1367 119.434 6.6020  120.262 7.8970  117.513 12.032  150.088 4.9317 148.085 7.6414 2.003296       9.094619 
1 1 1 2 2  0   o 505.694 10.065 1368.63 54.301  1464.82 66.255  1171.80 94.773  522.830 11.878 465.965 19.064 56.86530       22.46113 
1 1 1 2 2  1   o 151.762 4.9244 122.960 7.9734  123.745 10.441  121.863 12.350  152.204 6.4296 150.802 7.7020 1.401535       10.03296 
1 1 1 2 2  2   o 338.827 7.0207 613.430 25.379  592.859 43.272  624.217 31.335  332.546 12.196 341.653 8.5964 -9.106842      14.92141 
1 1 1 2 2  3   o 241.482 4.5105 311.307 11.621  276.397 22.822  323.526 13.502  227.252 9.4129 246.147 5.1414 -18.89476      10.72552 
1 1 1 2 2  4   o 308.127 4.9268 506.963 16.196  507.485 25.907  506.627 20.752  308.053 7.8826 307.929 6.3165 0.1238708      10.10118 
1 1 1 2 2  5   o 181.547 3.2790 175.907 6.3512  179.231 10.320  173.880 8.0580  183.184 5.2802 180.471 4.1850 2.713379       6.737566 
1 1 1 2 2  6   o 190.030 3.1132 192.743 6.3118  195.327 8.9735  190.214 8.8797  191.247 4.3979 188.727 4.4100 2.520309       6.228128 
1 1 1 2 2  7   o 335.144 4.7329 600.103 16.923  584.661 23.960  615.479 23.907  330.534 6.7942 339.162 6.6068 -8.628693      9.476905 
1 1 1 2 2  8   o 143.630 2.5891 110.109 3.9674  112.737 5.6123  107.484 5.6094  145.295 3.6204 141.866 3.7060 3.429138       5.180963 
1 1 1 2 2  9   o 168.005 3.1485 150.701 5.6435  142.058 9.0467  156.207 7.2206  162.995 5.2023 171.004 3.9577 -8.009369      6.536588 
1 1 1 2 2  10  o 84.406  2.0446 38.018  1.8412  37.790  2.5356  38.272  2.6780  84.140  2.8246 84.673  2.9645 -0.5323715     4.094681 
1 1 1 2 2  11  o 214.214 4.7197 245.124 10.787  245.124 10.787  0.0000  0.0000  214.214 4.7197 ?       ?      0.000000       4.719680 
1 1 1 2 2  12  o 273.233 4.9898 398.716 14.546  413.710 16.822  354.293 28.956  278.277 5.6661 257.047 10.559 21.22983       11.98281 
1 1 1 2 2  13  o 465.115 7.8617 1156.69 39.012  1137.53 54.370  1177.03 56.010  460.726 11.061 468.629 11.202 -7.903381      15.74283 
1 1 1 2 2  14  o 351.670 5.5435 660.393 20.799  665.758 26.554  651.876 33.456  352.986 7.0510 349.109 8.9822 3.876465       11.41917 
1 1 1 2 2  15  o 279.264 5.0934 416.370 15.176  429.701 17.461  375.197 30.685  283.667 5.7693 264.714 10.865 18.95297       12.30155 
1 1 1 2 2  16  o 397.945 6.2479 845.835 26.527  901.346 33.912  758.317 42.580  410.658 7.7400 376.352 10.604 34.30643       13.12871 
1 1 1 2 2  17  o 183.856 3.9125 180.419 7.6746  184.372 10.460  175.808 11.296  185.818 5.2759 181.432 5.8354 4.386673       7.866883 
1 1 1 2 2  18  o 482.275 8.3820 1244.20 43.129  1218.87 60.531  1270.32 61.466  476.669 11.902 486.640 11.839 -9.970947      16.78755 
1 1 1 2 2  19  o 242.050 5.5682 312.980 14.379  326.930 17.458  283.555 25.356  247.314 6.6165 229.996 10.333 17.31772       12.26998 
1 1 1 2 2  20  o 351.475 7.1090 660.792 26.658  646.143 32.452  691.187 46.746  347.314 8.7578 358.517 12.221 -11.20380      15.03516 
1 1 1 2 2  21  o 312.831 6.6038 523.543 22.041  530.299 26.768  509.315 38.843  314.638 7.9740 307.583 11.837 7.054565       14.27193 
1 1 1 2 2  22  o 143.395 5.3137 109.937 8.1293  111.993 11.775  108.063 11.237  144.352 7.6730 141.820 7.4529 2.532028       10.69676 
1 1 1 2 2  23  o 314.417 8.1195 530.705 27.237  539.887 37.252  520.157 39.925  316.281 11.040 310.098 12.068 6.183044       16.35535 
1 1 1 2 2  24  o 165.819 6.6385 147.405 11.744  147.405 11.744  0.0000  0.0000  165.819 6.6385 ?       ?      0.000000       6.638488 
1 1 1 2 2  25  o 230.555 4.5490 284.306 11.190  288.597 12.671  269.106 23.850  232.208 5.1145 223.183 10.016 9.025269       11.24638 
1 1 1 2 2  26  o 42.487  2.7586 9.6805  1.2437  9.2110  1.3243  13.186  3.6188  41.417  3.0179 49.041  7.1247 -7.624516      7.737489 
1 1 1 2 2  27  o 143.339 3.0891 109.768 4.7241  108.602 5.1569  115.852 11.781  142.554 3.3907 146.523 7.5618 -3.968781      8.287233 
1 1 1 2 2  28  o 192.678 3.5772 198.475 7.3535  190.832 8.0688  235.938 17.864  188.879 4.0041 209.163 8.0052 -20.28363      8.950766 
1 1 1 2 2  29  o 174.646 3.4890 163.074 6.5011  162.232 7.1268  167.249 15.867  174.154 3.8356 175.910 8.4544 -1.756653      9.283799 
1 1 1 2 2  30  o 195.638 4.0470 204.828 8.4471  204.828 8.4471  0.0000  0.0000  195.638 4.0470 ?       ?      0.000000       4.046998 
1 1 1 2 2  31  o 110.821 2.8397 65.623  3.3575  62.631  3.6180  84.177  9.0104  108.246 3.1328 124.848 6.7901 -16.60173      7.477944 
1 1 1 2 2  32  o 108.813 3.7029 63.352  4.2987  59.843  4.9149  74.773  8.8674  105.696 4.3585 117.536 7.1047 -11.84049      8.335062 
1 1 1 2 2  33  o 138.599 3.3836 102.760 5.0034  102.760 5.0034  0.0000  0.0000  138.599 3.3836 ?       ?      0.000000       3.383613 
1 1 1 2 2  34  o 126.021 3.2590 84.973  4.3818  84.973  4.3818  0.0000  0.0000  126.021 3.2590 ?       ?      0.000000       3.259005 
1 1 1 2 2  35  o 30.710  4.1024 5.1475  1.3105  5.1475  1.3105  0.0000  0.0000  30.710  4.1024 ?       ?      0.000000       4.102402 
1 1 1 2 2  36  f 236.470 5.5926 302.118 14.110  302.118 14.110  0.0000  0.0000  236.470 5.5926 ?       ?      0.000000       5.592608 
1 1 1 2 2  37  o 76.970  7.0795 32.668  5.7485  32.668  5.7485  0.0000  0.0000  76.970  7.0795 ?       ?      0.000000       7.079537 
1 1 1 2 2  38  o 70.430  4.0479 26.826  3.0289  26.826  3.0289  0.0000  0.0000  70.430  4.0479 ?       ?      0.000000       4.047925 
1 1 1 2 2  39  o 61.601  2.9078 20.378  1.9111  20.378  1.9111  0.0000  0.0000  61.601  2.9078 ?       ?      0.000000       2.907781 
1 1 1 2 2  40  o 57.172  3.1857 17.657  1.9354  17.657  1.9354  0.0000  0.0000  57.172  3.1857 ?       ?      0.000000       3.185656 
1 1 1 2 2  41  o 64.467  2.8114 22.360  1.9337  22.360  1.9337  0.0000  0.0000  64.467  2.8114 ?       ?      0.000000       2.811446 
1 1 1 2 2  42  o 86.447  2.8022 40.240  2.5845  40.240  2.5845  0.0000  0.0000  86.447  2.8022 ?       ?      0.000000       2.802189 
1 1 1 2 2  43  o 27.911  5.6235 4.4656  1.6167  4.4656  1.6167  0.0000  0.0000  27.911  5.6235 ?       ?      0.000000       5.623504 
1 1 1 2 2  44  o 54.785  8.7970 18.111  4.9679  18.111  4.9679  0.0000  0.0000  54.785  8.7970 ?       ?      0.000000       8.796987 
1 1 1 2 3  -44 o 30.304  7.8248 5.5518  2.5474  0.0000  0.0000  5.5518  2.5474  ?       ?      30.304  7.8248 0.000000       7.824798 
1 1 1 2 3  -43 o 56.874  5.9240 18.239  3.5419  0.0000  0.0000  18.239  3.5419  ?       ?      56.874  5.9240 0.000000       5.923995 
1 1 1 2 3  -42 o 43.295  6.3200 10.674  2.8333  0.0000  0.0000  10.674  2.8333  ?       ?      43.295  6.3200 0.000000       6.319988 
1 1 1 2 3  -41 o 36.452  8.7470 7.9731  3.3584  0.0000  0.0000  7.9731  3.3584  ?       ?      36.452  8.7470 0.000000       8.746997 
1 1 1 2 3  -40 o 23.043  7.8547 2.8453  2.3142  0.0000  0.0000  2.8453  2.3142  ?       ?      23.043  7.8547 0.000000       7.854726 
1 1 1 2 3  -39 o 55.243  5.4194 16.832  3.1530  0.0000  0.0000  16.832  3.1530  ?       ?      55.243  5.4194 0.000000       5.419377 
1 1 1 2 3  -38 o 24.017  8.1674 3.0318  2.5020  0.0000  0.0000  3.0318  2.5020  ?       ?      24.017  8.1674 0.000000       8.167399 
1 1 1 2 3  -37 o 75.336  7.5690 31.528  6.0014  31.710  7.0648  31.057  11.374  74.947  9.0162 70.625  15.519 4.322586       17.94787 
1 1 1 2 3  -36 o 123.297 5.7555 82.293  7.5712  0.0000  0.0000  82.293  7.5712  ?       ?      123.297 5.7555 0.000000       5.755547 
1 1 1 2 3  -35 o 92.995  5.5415 46.807  5.4732  0.0000  0.0000  46.807  5.4732  ?       ?      92.995  5.5415 0.000000       5.541540 
1 1 1 2 3  -34 f 74.719  5.2732 30.179  4.1767  0.0000  0.0000  30.179  4.1767  ?       ?      74.719  5.2732 0.000000       5.273242 
1 1 1 2 3  -33 o 149.029 5.5308 119.415 8.7940  0.0000  0.0000  119.415 8.7940  ?       ?      149.029 5.5308 0.000000       5.530848 
1 1 1 2 3  -32 o 173.451 4.8502 161.356 8.9756  170.561 16.259  157.321 10.764  177.314 8.5944 171.049 5.8986 6.265213       10.42391 
1 1 1 2 3  -31 f 143.094 8.3710 111.210 12.724  111.210 12.724  0.0000  0.0000  143.094 8.3710 ?       ?      0.000000       8.371003 
1 1 1 2 3  -30 o 186.563 7.6205 187.843 15.168  0.0000  0.0000  187.843 15.168  ?       ?      186.563 7.6205 0.000000       7.620480 
1 1 1 2 3  -29 o 217.948 5.3887 254.802 12.530  289.738 22.460  239.015 15.098  231.230 9.1043 210.767 6.7143 20.46243       11.31236 
1 1 1 2 3  -28 o 164.957 5.7117 146.003 10.052  140.063 15.020  150.821 13.528  160.700 8.7940 167.288 7.5798 -6.588074      11.60976 
1 1 1 2 3  -27 o 195.866 6.0991 205.907 12.745  209.427 18.863  202.949 17.289  196.833 8.9822 193.936 8.3558 2.896347       12.26784 
1 1 1 2 3  -26 o 138.550 5.2917 102.834 7.8221  98.498  11.815  106.217 10.437  134.950 8.2454 140.596 6.9580 -5.646210      10.78895 
1 1 1 2 3  -25 o 243.458 10.177 320.633 26.435  320.633 26.435  0.0000  0.0000  243.458 10.177 ?       ?      0.000000       10.17746 
1 1 1 2 3  -24 o 117.530 7.6874 74.526  9.5864  74.526  9.5864  0.0000  0.0000  117.530 7.6874 ?       ?      0.000000       7.687437 
1 1 1 2 3  -23 o 44.513  8.9132 11.032  4.0853  11.032  4.0853  0.0000  0.0000  44.513  8.9132 ?       ?      0.000000       8.913225 
1 1 1 2 3  -22 o 248.882 7.0539 331.909 18.730  310.874 27.051  351.282 25.960  240.204 10.555 255.575 9.5207 -15.37077      14.21473 
1 1 1 2 3  -21 o 159.192 5.4661 135.490 9.2837  142.379 13.677  129.604 12.642  162.993 7.8649 155.532 7.6187 7.461624       10.94999 
1 1 1 2 3  -20 o 402.749 10.130 870.724 43.526  879.862 62.110  861.904 61.016  403.566 14.425 399.464 14.317 4.102020       20.32371 
1 1 1 2 3  -19 o 315.669 8.3052 533.442 27.971  518.403 40.032  547.789 39.099  310.580 12.081 319.377 11.475 -8.797211      16.66191 
1 1 1 2 3  -18 o 175.063 5.6920 163.719 10.631  152.634 15.400  173.811 14.694  168.663 8.5866 180.275 7.6399 -11.61215      11.49336 
1 1 1 2 3  -17 o 313.990 8.2383 527.305 27.598  505.726 39.423  548.044 38.648  307.043 12.034 319.733 11.330 -12.68933      16.52822 
1 1 1 2 3  -16 o 70.262  4.6781 26.472  3.4868  24.383  5.2359  28.136  4.6739  67.135  7.4349 72.321  6.1148 -5.185310      9.626416 
1 1 1 2 3  -15 o 219.072 6.3278 256.346 14.790  252.046 21.323  260.333 20.532  217.071 9.2069 220.641 8.7219 -3.570480      12.68221 
1 1 1 2 3  -14 o 326.898 8.4248 571.343 29.383  540.839 41.643  601.587 41.465  317.650 12.288 335.102 11.598 -17.45193      16.89669 
1 1 1 2 3  -13 o 512.102 10.191 1403.79 55.681  1393.31 68.341  1424.47 96.035  509.733 12.566 514.144 17.507 -4.410309      21.55050 
1 1 1 2 3  -12 o 191.816 5.8899 196.527 12.054  196.527 12.054  0.0000  0.0000  191.816 5.8899 ?       ?      0.000000       5.889873 
1 1 1 2 3  -11 o 311.991 8.2354 520.852 27.413  494.671 39.347  545.545 38.212  303.500 12.152 318.879 11.232 -15.37976      16.54737 
1 1 1 2 3  -10 o 192.448 5.8533 197.966 12.018  195.709 17.541  199.962 16.499  191.127 8.6023 193.249 8.0023 -2.121643      11.74890 
1 1 1 2 3  -9  o 44.538  4.6204 10.712  2.1636  12.355  3.2137  9.3500  2.9260  47.615  6.4955 41.244  6.8928 6.371521       9.471115 
1 1 1 2 3  -8  o 123.312 4.7789 81.273  6.2871  75.747  9.4489  85.663  8.4221  118.643 7.5034 126.511 6.2397 -7.868500      9.758853 
1 1 1 2 3  -7  o 127.582 3.8826 86.946  5.2849  83.358  6.6522  93.085  8.7021  124.868 4.9933 131.876 6.1850 -7.007271      7.949026 
1 1 1 2 3  -6  o 62.954  3.4104 21.224  2.2821  21.804  2.9479  20.357  3.6052  63.734  4.3615 61.448  5.5595 2.285900       7.066141 
1 1 1 2 3  -5  o 231.845 5.2314 287.310 12.940  291.728 16.085  279.206 21.786  233.500 6.4568 228.117 8.9515 5.383072       11.03717 
1 1 1 2 3  -4  o 147.370 4.0276 115.977 6.3326  120.835 7.9914  107.777 10.382  150.383 4.9808 141.924 6.8565 8.459503       8.474658 
1 1 1 2 3  -3  o 200.902 5.6774 215.700 12.169  220.415 17.377  211.162 17.047  202.902 8.0271 198.596 8.0456 4.306564       11.36511 
1 1 1 2 3  -2  o 104.551 4.0987 58.361  4.5720  55.140  6.6518  61.246  6.2945  101.382 6.1792 106.923 5.5367 -5.540802      8.296859 
1 1 1 2 3  -1  o 250.469 5.5073 335.135 14.717  308.327 25.079  349.216 18.176  239.874 9.7994 255.593 6.6653 -15.71820      11.85132 
1 1 1 2 3  0   o 211.167 4.3084 238.077 9.7066  228.706 13.809  247.228 13.646  206.871 6.2568 215.104 5.9463 -8.232269      8.631674 
1 1 1 2 3  1   o 171.757 3.3295 157.453 6.1012  167.600 9.9983  151.432 7.7012  177.135 5.2905 168.413 4.2861 8.722443       6.808795 
1 1 1 2 3  2   o 247.787 4.1256 327.816 10.907  327.578 17.615  327.964 13.890  247.524 6.6701 247.776 5.2542 -0.2519531     8.490992 
1 1 1 2 3  3   o 239.104 3.6105 305.201 9.2104  309.857 13.110  300.662 12.943  240.833 5.1021 237.232 5.1137 3.601257       7.223639 
1 1 1 2 3  4   o 77.834  2.0638 32.326  1.7138  29.347  2.4741  35.075  2.3764  74.148  3.1274 81.067  2.7476 -6.919571      4.162917 
1 1 1 2 3  5   o 267.120 4.3337 381.151 12.351  387.938 15.909  370.857 19.594  269.371 5.5356 263.203 6.9778 6.168945       8.906878 
1 1 1 2 3  6   o 216.292 3.6996 249.839 8.5372  245.477 10.983  256.498 13.570  214.313 4.8034 218.976 5.8085 -4.662888      7.537351 
1 1 1 2 3  7   o 177.059 3.5749 167.424 6.7532  166.372 7.9648  170.114 12.737  176.462 4.2306 178.225 6.6987 -1.762955      7.922765 
1 1 1 2 3  8   o 147.321 3.7462 115.916 5.8882  111.671 7.5078  122.700 9.4907  144.538 4.8686 151.438 5.8740 -6.899673      7.629411 
1 1 1 2 3  9   o 279.633 4.5232 417.756 13.495  415.597 17.318  421.093 21.532  278.772 5.8227 280.426 7.1967 -1.653778      9.257227 
1 1 1 2 3  10  o 196.575 3.5292 206.284 7.4016  208.408 9.4392  202.893 11.927  197.541 4.4787 194.836 5.7376 2.704422       7.278639 
1 1 1 2 3  11  o 476.346 7.0602 1213.17 35.881  1235.67 46.162  1178.84 57.030  480.401 9.0066 468.705 11.405 11.69589       14.53210 
1 1 1 2 3  12  o 168.203 3.1097 150.979 5.5806  148.900 7.0411  154.492 9.1518  167.022 3.9513 170.098 5.0429 -3.076416      6.406534 
1 1 1 2 3  13  o 112.638 2.8278 67.699  3.3982  68.474  3.9360  65.430  6.7351  113.276 3.2568 110.541 5.7304 2.734993       6.591246 
1 1 1 2 3  14  o 182.765 3.6503 178.265 7.1178  183.837 8.2301  161.728 14.178  185.588 4.1565 173.958 7.6393 11.63049       8.696890 
1 1 1 2 3  15  o 185.466 3.7240 183.576 7.3689  187.176 8.4877  172.559 14.849  187.263 4.2483 179.682 7.7461 7.581253       8.834579 
1 1 1 2 3  16  o 346.254 5.9175 640.340 21.860  665.350 25.223  564.858 43.819  352.892 6.6994 324.507 12.656 28.38470       14.32020 
1 1 1 2 3  17  o 422.495 7.2817 954.168 32.823  966.388 37.848  917.095 65.922  425.055 8.3459 412.848 14.966 12.20752       17.13605 
1 1 1 2 3  18  o 120.381 2.9415 77.335  3.7779  77.231  4.2672  77.712  8.1255  120.294 3.3249 120.424 6.3467 -0.1300659     7.164853 
1 1 1 2 3  19  o 258.339 5.3967 356.550 14.875  353.616 17.803  363.334 27.071  257.189 6.4880 260.348 9.7460 -3.158936      11.70809 
1 1 1 2 3  20  o 215.057 4.7455 247.059 10.888  250.925 12.910  237.531 20.266  216.676 5.5846 210.492 9.0241 6.184479       10.61233 
1 1 1 2 3  21  o 42.415  3.0088 9.6519  1.3527  9.5605  1.4774  10.125  3.3643  42.188  3.3089 42.838  7.6414 -0.6501541     8.327024 
1 1 1 2 3  22  o 155.447 3.4720 129.041 5.7583  131.626 6.4990  119.601 12.420  156.975 3.8806 149.120 7.8337 7.854416       8.742205 
1 1 1 2 3  23  o 45.433  2.8182 11.063  1.3593  11.036  1.4735  11.221  3.5222  45.357  3.0628 45.121  7.5859 0.2364769      8.180833 
1 1 1 2 3  24  o 179.666 3.7933 172.498 7.2713  173.856 8.1985  167.492 15.740  180.331 4.2613 176.447 8.3613 3.883224       9.384573 
1 1 1 2 3  25  o 103.937 2.8902 57.693  3.2050  57.539  3.5428  58.385  7.5203  103.785 3.1996 104.072 6.8105 -0.2870407     7.524649 
1 1 1 2 3  26  o 70.829  2.6702 26.790  2.0178  26.577  2.1988  27.927  5.0786  70.539  2.9217 71.805  6.7069 -1.266312      7.315664 
1 1 1 2 3  27  o 86.201  2.6103 39.683  2.4007  40.040  2.5948  37.565  6.3260  86.580  2.8090 83.259  7.1921 3.320686       7.721192 
1 1 1 2 3  28  o 138.772 5.4399 103.273 8.0541  110.343 11.489  96.440  11.295  142.900 7.5624 133.471 7.9678 9.428421       10.98526 
1 1 1 2 3  29  o 246.242 4.2110 324.556 11.063  319.146 12.203  349.529 26.218  244.083 4.6859 253.709 9.6860 -9.625641      10.75994 
1 1 1 2 3  30  o 40.285  3.3685 8.7375  1.4345  8.7375  1.4345  0.0000  0.0000  40.285  3.3685 ?       ?      0.000000       3.368453 
1 1 1 2 3  31  o 194.399 4.7523 202.561 9.8566  202.561 9.8566  0.0000  0.0000  194.399 4.7523 ?       ?      0.000000       4.752334 
1 1 1 2 3  32  o 82.411  2.8640 36.298  2.5182  36.298  2.5182  0.0000  0.0000  82.411  2.8640 ?       ?      0.000000       2.863984 
1 1 1 2 3  33  o 82.761  2.9550 36.621  2.6092  36.621  2.6092  0.0000  0.0000  82.761  2.9550 ?       ?      0.000000       2.954957 
1 1 1 2 3  34  o 169.445 3.7695 153.820 6.8145  153.820 6.8145  0.0000  0.0000  169.445 3.7695 ?       ?      0.000000       3.769498 
1 1 1 2 3  35  o 103.425 3.0292 57.252  3.3425  57.252  3.3425  0.0000  0.0000  103.425 3.0292 ?       ?      0.000000       3.029169 
1 1 1 2 3  36  o 59.158  2.8715 18.738  1.8124  18.738  1.8124  0.0000  0.0000  59.158  2.8715 ?       ?      0.000000       2.871547 
1 1 1 2 3  37  o 14.063  5.1157 0.8800  0.9938  0.8800  0.9938  0.0000  0.0000  14.063  5.1157 ?       ?      0.000000       5.115680 
1 1 1 2 3  38  o 112.847 4.4615 68.876  5.3715  68.876  5.3715  0.0000  0.0000  112.847 4.4615 ?       ?      0.000000       4.461494 
1 1 1 2 3  39  o 15.863  5.0743 1.3456  0.9707  1.3456  0.9707  0.0000  0.0000  15.863  5.0743 ?       ?      0.000000       5.074272 
1 1 1 2 3  40  o 25.658  4.4380 3.6772  1.1709  3.6772  1.1709  0.0000  0.0000  25.658  4.4380 ?       ?      0.000000       4.438031 
1 1 1 2 3  41  o 55.104  3.0392 16.416  1.7799  16.416  1.7799  0.0000  0.0000  55.104  3.0392 ?       ?      0.000000       3.039244 
1 1 1 2 3  42  o 30.847  5.7495 5.4325  1.8226  5.4325  1.8226  0.0000  0.0000  30.847  5.7495 ?       ?      0.000000       5.749464 
1 1 1 2 3  43  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?        
1 1 1 2 3  44  f 44.239  10.031 12.404  4.6253  12.404  4.6253  0.0000  0.0000  44.239  10.031 ?       ?      0.000000       10.03077 
1 1 1 2 4  -44 o 27.749  10.641 4.2230  4.4154  0.0000  0.0000  4.2230  4.4154  ?       ?      27.749  10.641 0.000000       10.64127 
1 1 1 2 4  -43 o 40.361  10.281 10.344  4.4393  0.0000  0.0000  10.344  4.4393  ?       ?      40.361  10.281 0.000000       10.28090 
1 1 1 2 4  -42 o 58.737  5.7299 19.336  3.5450  0.0000  0.0000  19.336  3.5450  ?       ?      58.737  5.7299 0.000000       5.729933 
1 1 1 2 4  -41 o 33.451  7.6224 6.6029  2.6597  0.0000  0.0000  6.6029  2.6597  ?       ?      33.451  7.6224 0.000000       7.622416 
1 1 1 2 4  -40 o 43.119  6.2880 10.522  2.8076  18.373  5.8779  8.2011  3.1957  54.953  10.407 37.239  8.2599 17.71405       13.28625 
1 1 1 2 4  -39 f 34.475  7.5471 6.9042  2.6990  7.0581  5.6437  6.8585  3.0732  34.882  12.248 34.104  8.4815 0.7776718      14.89834 
1 1 1 2 4  -38 o 60.699  5.5767 20.281  3.5711  19.771  6.6634  20.487  4.2298  57.358  11.291 60.622  6.6490 -3.263309      13.10288 
1 1 1 2 4  -37 o 88.139  4.5359 42.081  4.2509  48.236  8.0735  39.721  5.0001  92.821  8.2381 85.311  5.5231 7.509964       9.918213 
1 1 1 2 4  -36 o 41.933  6.1767 9.7509  2.6806  10.290  4.9687  9.5295  3.1837  41.908  10.981 41.089  7.5404 0.8196754      13.32033 
1 1 1 2 4  -35 o 40.736  9.5856 9.5279  4.0966  7.0360  5.0260  14.460  7.0711  35.683  11.560 49.476  13.165 -13.79234      17.52003 
1 1 1 2 4  -34 o 115.920 4.4049 72.145  5.4477  67.048  10.117  74.227  6.4652  110.427 8.6562 117.440 5.1599 -7.013092      10.07736 
1 1 1 2 4  -33 o 217.113 6.6044 254.548 15.298  0.0000  0.0000  254.548 15.298  ?       ?      217.113 6.6044 0.000000       6.604417 
1 1 1 2 4  -32 o 71.255  6.2936 27.555  4.7353  28.275  6.8094  26.880  6.5896  71.534  9.1304 69.736  9.0716 1.797806       12.87084 
1 1 1 2 4  -31 o 114.837 5.2715 70.783  6.4586  70.752  10.070  70.805  8.4178  113.997 8.3378 114.397 6.9297 -0.3995667     10.84156 
1 1 1 2 4  -30 o 122.963 5.3649 81.142  7.0382  0.0000  0.0000  81.142  7.0382  ?       ?      122.963 5.3649 0.000000       5.364916 
1 1 1 2 4  -29 o 102.468 5.1556 56.447  5.6183  0.0000  0.0000  56.447  5.6183  ?       ?      102.468 5.1556 0.000000       5.155618 
1 1 1 2 4  -28 o 173.210 7.8551 161.900 14.516  0.0000  0.0000  161.900 14.516  ?       ?      173.210 7.8551 0.000000       7.855130 
1 1 1 2 4  -27 o 66.267  5.3331 23.692  3.7386  20.025  5.6122  26.618  5.0127  60.207  9.0144 70.035  6.7941 -9.828144      11.28801 
1 1 1 2 4  -26 o 243.019 7.0343 317.559 18.238  299.841 26.535  333.426 25.110  234.970 10.585 248.215 9.4818 -13.24521      14.21055 
1 1 1 2 4  -25 o 205.671 6.2320 226.940 13.675  238.278 20.019  217.022 18.724  210.120 8.9299 200.575 8.7500 9.544617       12.50219 
1 1 1 2 4  -24 o 184.020 5.9241 181.484 11.631  176.905 17.041  185.477 15.914  181.175 8.8161 185.673 8.0334 -4.498123      11.92726 
1 1 1 2 4  -23 o 35.685  7.2661 7.0816  2.6724  6.7582  3.9302  7.3597  3.6446  34.975  10.019 36.278  9.3556 -1.302933      13.70802 
1 1 1 2 4  -22 o 335.817 8.8908 606.511 31.854  552.666 45.602  657.821 44.516  318.922 13.402 348.586 11.970 -29.66452      17.96909 
1 1 1 2 4  -21 o 147.489 5.3149 116.327 8.3634  121.315 12.198  111.902 11.489  150.230 7.6353 144.290 7.4891 5.940491       10.69506 
1 1 1 2 4  -20 o 149.534 7.8150 120.134 12.425  120.134 12.425  0.0000  0.0000  149.534 7.8150 ?       ?      0.000000       7.815028 
1 1 1 2 4  -19 o 285.675 11.062 438.541 33.717  438.541 33.717  0.0000  0.0000  285.675 11.062 ?       ?      0.000000       11.06244 
1 1 1 2 4  -18 o 95.631  7.7157 49.249  7.8052  49.249  7.8052  0.0000  0.0000  95.631  7.7157 ?       ?      0.000000       7.715730 
1 1 1 2 4  -17 o 189.775 5.9351 192.417 12.017  177.500 17.275  206.403 16.727  182.096 8.8918 196.428 7.9817 -14.33278      11.94873 
1 1 1 2 4  -16 o 298.826 6.5347 477.149 20.834  456.740 25.678  516.469 35.641  292.222 8.2360 310.453 10.761 -18.23077      13.55071 
1 1 1 2 4  -15 o 126.222 4.8982 85.061  6.5962  85.807  9.5523  84.381  9.1195  126.516 7.1056 125.480 6.8377 1.035767       9.861219 
1 1 1 2 4  -14 o 161.745 4.4452 139.648 7.6709  134.703 9.5888  148.439 12.784  158.823 5.6588 166.671 7.1894 -7.847549      9.149301 
1 1 1 2 4  -13 o 653.008 12.853 2286.77 89.544  2256.03 109.905 2347.47 154.435 647.700 15.904 658.290 21.989 -10.59009      27.13793 
1 1 1 2 4  -12 o 230.584 5.3418 283.893 13.141  283.329 16.302  284.939 22.208  230.296 6.6347 230.810 9.0184 -0.5137024     11.19603 
1 1 1 2 4  -11 o 111.008 3.8355 65.771  4.5425  70.235  5.7098  58.073  7.4976  114.700 4.6659 104.032 6.7924 10.66785       8.240617 
1 1 1 2 4  -10 o 115.557 3.8755 71.276  4.7780  72.294  6.0033  69.516  7.8919  116.360 4.8357 113.873 6.5230 2.486969       8.119922 
1 1 1 2 4  -9  o 235.269 5.4882 295.710 13.776  285.020 17.095  315.511 23.265  230.876 6.9400 242.718 8.9842 -11.84282      11.35255 
1 1 1 2 4  -8  o 326.165 8.3599 569.950 29.091  587.450 41.392  552.867 40.895  330.447 11.741 320.522 11.959 9.924927       16.75876 
1 1 1 2 4  -7  o 178.064 5.4618 169.506 10.376  165.997 14.904  172.806 14.454  176.000 7.9373 179.613 7.5427 -3.613052      10.94959 
1 1 1 2 4  -6  o 50.463  4.5491 13.718  2.4229  12.858  3.5376  14.478  3.3252  48.496  7.0431 51.653  6.1550 -3.157467      9.353635 
1 1 1 2 4  -5  o 380.944 9.5841 780.393 38.953  802.037 56.047  760.171 54.175  384.604 13.659 374.475 13.560 10.12888       19.24661 
1 1 1 2 4  -4  o 248.559 7.0467 331.026 18.687  296.329 27.343  361.436 25.598  234.451 10.931 259.315 9.2524 -24.86349      14.32125 
1 1 1 2 4  -3  o 184.294 5.7838 181.709 11.372  160.940 17.011  198.492 15.292  172.809 9.2603 192.433 7.4482 -19.62413      11.88397 
1 1 1 2 4  -2  o 363.449 9.1659 709.631 35.542  731.591 51.370  689.467 49.226  367.692 13.095 357.015 12.924 10.67679       18.39835 
1 1 1 2 4  -1  o 342.736 7.1240 629.219 26.050  639.256 32.225  610.294 44.252  345.097 8.7525 336.163 12.338 8.934235       15.12747 
1 1 1 2 4  0   o 122.906 3.1323 80.646  4.1074  70.578  6.3534  87.875  5.3837  114.899 5.1828 128.267 3.9341 -13.36728      6.506806 
1 1 1 2 4  1   o 166.807 3.5802 148.584 6.3716  148.859 9.6192  148.369 8.5050  166.850 5.4037 166.618 4.7844 0.2321320      7.217352 
1 1 1 2 4  2   o 149.320 2.9013 119.024 4.6220  120.640 6.1849  116.981 6.9558  150.289 3.8573 147.964 4.4062 2.324493       5.856039 
1 1 1 2 4  3   o 121.581 2.6565 78.903  3.4459  78.799  4.6580  79.029  5.1215  121.470 3.5942 121.633 3.9465 -0.1628265     5.337923 
1 1 1 2 4  4   o 258.036 4.2483 355.755 11.695  344.998 15.381  370.498 18.008  253.946 5.6770 263.060 6.4162 -9.113800      8.567140 
1 1 1 2 4  5   o 169.884 3.1065 154.087 5.6305  159.569 7.5347  147.156 8.4732  172.826 4.0863 165.922 4.7865 6.903671       6.293556 
1 1 1 2 4  6   o 355.155 5.5510 674.594 21.034  664.045 27.466  689.554 32.708  352.036 7.3128 358.442 8.5529 -6.406006      11.25295 
1 1 1 2 4  7   o 143.762 3.1467 110.331 4.8265  113.384 7.2566  107.909 6.4634  145.675 4.6690 142.133 4.2623 3.541870       6.321921 
1 1 1 2 4  8   o 299.958 5.3997 480.833 17.280  478.070 25.203  483.284 23.739  298.788 7.9063 300.484 7.4047 -1.695648      10.83232 
1 1 1 2 4  9   f 143.486 2.7914 109.871 4.2732  110.264 5.7547  109.387 6.3800  143.721 3.7530 143.136 4.1778 0.5846405      5.615950 
1 1 1 2 4  10  o 118.246 2.5090 74.607  3.1653  78.954  4.3024  69.477  4.6733  121.632 3.3154 114.090 3.8393 7.541313       5.072680 
1 1 1 2 4  11  o 362.868 5.5686 703.184 21.558  701.111 28.127  706.135 33.565  362.192 7.2788 363.346 8.6585 -1.154205      11.31153 
1 1 1 2 4  12  o 268.361 4.3480 384.414 12.449  385.889 16.325  382.365 19.243  268.816 5.6921 267.529 6.7420 1.286957       8.823505 
1 1 1 2 4  13  o 872.631 12.889 4083.75 119.998 4013.62 155.188 4188.04 189.240 863.490 16.845 880.349 20.148 -16.85876      26.26224 
1 1 1 2 4  14  o 287.799 5.1076 442.226 15.683  440.204 22.120  444.271 22.239  287.018 7.2236 288.341 7.2291 -1.322327      10.21955 
1 1 1 2 4  15  o 88.266  2.5149 41.570  2.3683  44.799  3.2805  38.055  3.4226  91.622  3.3559 84.440  3.7992 7.182381       5.069132 
1 1 1 2 4  16  o 366.260 7.3863 717.129 28.863  734.972 35.149  680.190 50.575  370.612 8.8894 355.851 13.321 14.76053       16.01479 
1 1 1 2 4  17  o 435.323 7.5090 1013.42 34.875  1037.28 40.288  942.117 69.660  440.250 8.5773 418.015 15.619 22.23544       17.81954 
1 1 1 2 4  18  o 206.181 4.7200 227.031 10.383  227.031 10.383  0.0000  0.0000  206.181 4.7200 ?       ?      0.000000       4.719984 
1 1 1 2 4  19  o 77.765  4.0685 32.380  3.3638  32.380  3.3638  0.0000  0.0000  77.765  4.0685 ?       ?      0.000000       4.068456 
1 1 1 2 4  20  o 284.710 5.9535 433.530 18.084  433.530 18.084  0.0000  0.0000  284.710 5.9535 ?       ?      0.000000       5.953473 
1 1 1 2 4  21  o 131.423 3.5824 92.240  5.0230  92.240  5.0230  0.0000  0.0000  131.423 3.5824 ?       ?      0.000000       3.582367 
1 1 1 2 4  22  f 60.831  2.9944 19.758  1.9434  19.758  1.9434  0.0000  0.0000  60.831  2.9944 ?       ?      0.000000       2.994395 
1 1 1 2 4  23  o 290.855 6.0831 453.257 18.877  453.257 18.877  0.0000  0.0000  290.855 6.0831 ?       ?      0.000000       6.083128 
1 1 1 2 4  24  o 79.993  3.0785 34.177  2.6273  34.177  2.6273  0.0000  0.0000  79.993  3.0785 ?       ?      0.000000       3.078462 
1 1 1 2 4  25  o 264.238 5.6364 374.203 15.890  374.203 15.890  0.0000  0.0000  264.238 5.6364 ?       ?      0.000000       5.636351 
1 1 1 2 4  26  o 79.697  2.7718 33.925  2.3568  33.240  2.5938  37.167  5.6436  78.877  3.0823 82.951  6.4270 -4.074234      7.127925 
1 1 1 2 4  27  o 166.080 4.3386 147.624 7.6876  144.185 9.1736  155.737 14.089  164.010 5.2426 169.968 7.7695 -5.957718      9.372848 
1 1 1 2 4  28  o 75.295  3.5154 30.313  2.8240  29.130  3.2393  34.061  5.7647  73.662  4.1385 79.264  6.8852 -5.601364      8.033258 
1 1 1 2 4  29  o 189.235 4.5779 191.824 9.2425  188.773 11.050  198.927 16.862  187.547 5.5227 191.817 8.2394 -4.269958      9.919065 
1 1 1 2 4  30  o 91.132  3.2006 44.398  3.1119  44.398  3.1119  0.0000  0.0000  91.132  3.2006 ?       ?      0.000000       3.200552 
1 1 1 2 4  31  o 227.835 4.4290 278.115 10.766  266.528 12.149  320.480 23.232  222.879 5.1093 242.947 8.9629 -20.06793      10.31685 
1 1 1 2 4  32  o 181.631 3.8731 176.632 7.5054  174.149 8.3983  186.480 16.726  180.260 4.3669 185.349 8.4583 -5.088638      9.519082 
1 1 1 2 4  33  o 95.126  3.3284 48.423  3.3781  47.468  3.7700  52.311  7.6086  94.144  3.7534 98.027  7.3280 -3.882462      8.233351 
1 1 1 2 4  34  o 111.355 3.1447 66.366  3.7360  64.694  4.0980  74.596  9.0915  109.901 3.4950 116.996 7.3204 -7.094742      8.111888 
1 1 1 2 4  35  o 108.316 3.1639 62.840  3.6563  60.570  3.9956  74.525  9.0659  106.291 3.5234 116.729 7.3166 -10.43817      8.120768 
1 1 1 2 4  36  o 97.145  3.0457 50.576  3.1567  47.070  3.4262  70.272  8.1205  93.660  3.4288 113.303 6.7483 -19.64304      7.569377 
1 1 1 2 4  37  o 50.357  3.1083 13.660  1.6618  12.804  1.7507  21.454  5.2839  48.702  3.3903 61.648  8.2399 -12.94548      8.910093 
1 1 1 2 4  38  o 44.353  3.6969 10.676  1.7335  9.9416  1.8477  16.071  5.0086  42.704  4.1060 52.539  9.2744 -9.835129      10.14269 
1 1 1 2 4  39  o 12.415  4.7565 0.5799  0.8817  0.3123  0.9373  2.6351  2.5980  11.740  4.7738 23.002  8.2859 -11.26167      9.562702 
1 1 1 2 4  40  o 19.254  5.0610 2.1047  1.0533  2.1233  1.1106  1.9386  3.3215  19.345  5.2479 22.835  9.0893 -3.489296      10.49553 
1 1 1 2 4  41  o 111.275 4.5324 67.665  5.3809  67.665  5.3809  0.0000  0.0000  111.275 4.5324 ?       ?      0.000000       4.532417 
1 1 1 2 4  42  o 44.807  4.7793 11.136  2.2495  11.136  2.2495  0.0000  0.0000  44.807  4.7793 ?       ?      0.000000       4.779289 
1 1 1 2 4  43  o 27.420  10.518 3.8950  4.3145  3.8950  4.3145  0.0000  0.0000  27.420  10.518 ?       ?      0.000000       10.51801 
1 1 1 2 4  44  o 29.908  10.426 5.5173  4.0861  5.5173  4.0861  0.0000  0.0000  29.908  10.426 ?       ?      0.000000       10.42649 
1 1 1 2 5  -43 o 58.298  6.6186 19.544  4.0437  0.0000  0.0000  19.544  4.0437  ?       ?      58.298  6.6186 0.000000       6.618561 
1 1 1 2 5  -42 o 30.334  8.5097 5.5661  2.8659  15.742  6.0386  2.6076  3.2560  49.160  11.685 23.686  9.1243 25.47384       14.82542 
1 1 1 2 5  -41 o 95.062  4.9541 49.805  5.0071  62.171  9.4873  45.030  5.8950  102.914 8.7227 89.564  6.2074 13.35014       10.70592 
1 1 1 2 5  -40 o 76.578  4.9127 32.268  3.9926  29.760  8.1040  33.071  4.5880  69.220  11.368 77.176  5.6105 -7.955421      12.67726 
1 1 1 2 5  -39 o 83.056  4.8237 37.782  4.2560  52.897  8.6999  33.027  4.8797  95.758  8.6076 77.096  5.9793 18.66122       10.48060 
1 1 1 2 5  -38 o 22.998  10.567 -3.0992 5.9310  0.0000  0.0000  -3.0992 5.9310  ?       ?      22.998  10.567 0.000000       10.56744 
1 1 1 2 5  -37 o 76.147  6.5608 32.090  5.2780  29.065  7.2808  35.441  7.6623  70.847  9.9031 78.676  9.3089 -7.829247      13.59140 
1 1 1 2 5  -36 o 60.099  6.9754 20.048  4.3895  15.403  5.7757  26.398  6.7536  51.168  10.913 68.020  9.5710 -16.85135      14.51542 
1 1 1 2 5  -35 o 97.792  6.0891 52.075  6.3215  59.525  8.8485  44.309  9.0342  103.811 8.0522 88.780  9.6954 15.03053       12.60311 
1 1 1 2 5  -34 o 133.929 5.4902 96.770  7.8449  0.0000  0.0000  96.770  7.8449  ?       ?      133.929 5.4902 0.000000       5.490197 
1 1 1 2 5  -33 o 120.180 4.5162 77.542  5.7907  77.807  10.892  77.438  6.8370  119.093 8.6308 119.946 5.3426 -0.8536224     10.15062 
1 1 1 2 5  -32 o 85.546  6.0372 39.611  5.4747  41.266  7.9583  38.125  7.5432  86.657  8.7265 83.293  8.6127 3.364052       12.26093 
1 1 1 2 5  -31 o 118.403 5.2666 75.281  6.6530  77.791  10.227  73.439  8.7599  119.575 8.0636 116.428 7.0858 3.147087       10.73454 
1 1 1 2 5  -30 o 114.355 5.3446 70.195  6.5207  69.991  10.148  70.339  8.5101  113.363 8.4511 114.004 7.0310 -0.6413193     10.99342 
1 1 1 2 5  -29 o 95.420  5.2865 49.000  5.3608  48.733  8.4284  49.180  6.9471  94.522  8.4467 95.309  6.8781 -0.7874069     10.89289 
1 1 1 2 5  -28 o 83.207  5.1683 37.269  4.5654  40.668  6.9436  34.681  6.0593  86.498  7.6012 79.910  7.1840 6.588295       10.45892 
1 1 1 2 5  -27 f 106.461 5.1107 60.755  5.8049  75.505  9.2148  51.051  7.4744  118.156 7.3462 97.085  7.2688 21.07106       10.33452 
1 1 1 2 5  -26 o 116.437 5.1546 72.658  6.4034  67.939  9.5645  76.491  8.6204  111.941 8.0624 119.075 6.8138 -7.133698      10.55607 
1 1 1 2 5  -25 o 136.636 7.1355 100.671 10.366  0.0000  0.0000  100.671 10.366  ?       ?      136.636 7.1355 0.000000       7.135542 
1 1 1 2 5  -24 o 40.433  8.3973 9.1312  3.5040  0.0000  0.0000  9.1312  3.5040  ?       ?      40.433  8.3973 0.000000       8.397346 
1 1 1 2 5  -23 o 189.889 8.2828 194.095 16.780  0.0000  0.0000  194.095 16.780  ?       ?      189.889 8.2828 0.000000       8.282806 
1 1 1 2 5  -22 o 147.275 7.2745 116.430 11.430  0.0000  0.0000  116.430 11.430  ?       ?      147.275 7.2745 0.000000       7.274495 
1 1 1 2 5  -21 o 100.453 6.9541 54.355  7.4071  0.0000  0.0000  54.355  7.4071  ?       ?      100.453 6.9541 0.000000       6.954084 
1 1 1 2 5  -20 o 75.546  5.4330 30.681  4.3497  34.971  7.2082  28.225  5.4548  80.262  8.5493 72.224  7.1740 8.038521       11.16049 
1 1 1 2 5  -19 o 96.503  3.3874 49.722  3.4876  44.232  3.9774  67.985  7.2549  91.002  4.0966 112.575 6.0627 -21.57288      7.317013 
1 1 1 2 5  -18 o 364.003 6.4815 708.656 25.171  690.928 29.033  762.309 50.509  359.251 7.5748 376.180 12.585 -16.92896      14.68865 
1 1 1 2 5  -17 o 73.111  4.2234 28.636  3.2803  26.794  4.0662  32.069  5.5511  70.608  5.4397 77.142  6.8148 -6.533295      8.719635 
1 1 1 2 5  -16 f 204.899 5.1124 224.230 11.176  216.551 13.836  238.646 18.958  201.289 6.4428 211.167 8.4146 -9.878006      10.59787 
1 1 1 2 5  -15 o 122.091 4.2470 79.577  5.5321  75.567  6.8719  86.961  9.3254  118.948 5.4149 127.369 6.8880 -8.420731      8.761651 
1 1 1 2 5  -14 o 374.144 9.5876 749.286 38.271  749.286 38.271  0.0000  0.0000  374.144 9.5876 ?       ?      0.000000       9.587584 
1 1 1 2 5  -13 o 283.065 7.6794 428.291 23.192  428.291 23.192  0.0000  0.0000  283.065 7.6794 ?       ?      0.000000       7.679373 
1 1 1 2 5  -12 o 99.822  6.9388 53.495  7.3439  53.495  7.3439  0.0000  0.0000  99.822  6.9388 ?       ?      0.000000       6.938756 
1 1 1 2 5  -11 o 157.296 5.2653 132.106 8.8362  127.966 12.722  135.963 12.282  154.733 7.7066 159.514 7.2166 -4.780533      10.55803 
1 1 1 2 5  -10 o 307.637 8.0403 505.940 26.390  483.715 37.554  527.622 37.092  300.444 11.716 313.859 11.077 -13.41479      16.12305 
1 1 1 2 5  -9  o 142.196 4.2123 107.930 6.3905  103.225 8.0354  116.027 10.541  139.033 5.4171 147.361 6.7049 -8.328323      8.619766 
1 1 1 2 5  -8  o 152.240 4.2587 123.726 6.9172  125.888 8.6870  119.980 11.435  153.535 5.3032 149.821 7.1537 3.713638       8.904981 
1 1 1 2 5  -7  o 113.890 4.5829 69.260  5.5687  65.513  7.9661  72.840  7.7876  110.497 6.7901 116.580 6.2844 -6.082420      9.251970 
1 1 1 2 5  -6  o 185.503 4.6978 183.783 9.2976  180.444 11.617  189.732 15.509  183.747 5.9257 188.295 7.7199 -4.547531      9.731944 
1 1 1 2 5  -5  o 453.769 7.8885 1102.49 38.190  1071.86 54.674  1131.69 53.368  446.497 11.477 458.965 10.899 -12.46817      15.82757 
1 1 1 2 5  -4  o 183.472 3.9449 179.759 7.7221  183.891 11.543  176.411 10.389  185.453 5.8339 181.674 5.3601 3.778030       7.922394 
1 1 1 2 5  -3  o 187.307 3.9598 187.365 7.9131  174.440 11.811  197.892 10.659  180.590 6.1301 192.419 5.1921 -11.82939      8.033482 
1 1 1 2 5  -2  o 386.475 6.6000 799.438 27.214  820.430 39.180  779.869 37.828  390.850 9.3956 381.091 9.3038 9.759125       13.22268 
1 1 1 2 5  -1  o 48.857  2.8271 12.784  1.4674  14.362  2.4963  11.951  1.8138  51.642  4.5782 47.169  3.6322 4.473530       5.843982 
1 1 1 2 5  0   o 190.662 3.9310 194.161 7.9963  199.755 11.988  189.677 10.732  193.247 5.8146 188.349 5.3408 4.897980       7.895213 
1 1 1 2 5  1   o 22.110  3.2861 2.6671  0.7516  2.3478  1.0526  2.9992  1.0735  20.549  4.8748 23.302  4.4809 -2.753300      6.621384 
1 1 1 2 5  2   o 45.112  2.6364 10.899  1.2634  9.2116  1.9943  12.030  1.6328  41.266  4.6085 47.359  3.2513 -6.092751      5.639982 
1 1 1 2 5  3   o 251.394 4.7370 337.676 12.705  335.910 18.415  339.279 17.552  250.512 6.8898 251.808 6.5333 -1.296173      9.494963 
1 1 1 2 5  4   o 410.620 7.0591 902.480 30.925  882.962 44.255  921.107 43.233  405.406 10.232 414.195 9.7833 -8.789398      14.15632 
1 1 1 2 5  5   o 162.417 3.4463 140.820 5.9719  135.242 8.8554  145.474 8.0879  159.095 5.2171 165.033 4.5934 -5.938248      6.951072 
1 1 1 2 5  6   o 104.824 2.7545 58.640  3.0806  62.120  4.7099  56.037  4.0724  107.864 4.0927 102.455 3.7256 5.409416       5.534465 
1 1 1 2 5  7   o 225.087 3.8216 270.447 9.1774  263.454 12.138  279.779 14.022  222.100 5.1226 228.843 5.7431 -6.743042      7.695723 
1 1 1 2 5  8   o 247.478 4.5089 326.974 11.905  361.540 17.652  298.130 16.124  260.128 6.3602 236.215 6.3981 23.91298       9.021492 
1 1 1 2 5  9   o 270.737 4.9654 391.355 14.343  391.668 16.767  390.500 27.691  270.802 5.8033 270.115 9.6088 0.6861572      11.22529 
1 1 1 2 5  10  o 98.011  2.4089 51.254  2.5189  54.438  3.4626  47.675  3.6711  101.002 3.2133 94.516  3.6406 6.485840       4.855831 
1 1 1 2 5  11  o 496.084 8.3930 1315.81 44.422  1302.29 62.949  1329.22 62.695  492.949 11.969 498.053 11.799 -5.103577      16.80680 
1 1 1 2 5  12  o 163.284 3.3237 142.278 5.7902  143.178 8.2864  141.418 8.0941  163.769 4.7425 162.762 4.6611 1.007782       6.649636 
1 1 1 2 5  13  o 343.541 5.2791 630.180 19.349  659.762 25.305  588.538 30.023  351.406 6.7496 331.748 8.4825 19.65817       10.84021 
1 1 1 2 5  14  o 436.434 6.6036 1017.73 30.749  1035.83 40.011  991.602 48.057  440.063 8.5219 430.272 10.469 9.791901       13.49864 
1 1 1 2 5  15  o 220.583 4.1254 259.741 9.7087  265.502 13.756  254.024 13.704  222.941 5.7834 218.063 5.8904 4.877792       8.255033 
1 1 1 2 5  16  o 192.253 3.4883 197.280 7.1549  205.406 9.4663  186.452 10.928  196.135 4.5238 186.826 5.4823 9.308868       7.107712 
1 1 1 2 5  17  o 298.750 4.8729 476.710 15.532  464.764 20.245  493.798 24.214  294.846 6.4358 303.801 7.4706 -8.954803      9.860449 
1 1 1 2 5  18  o 265.610 4.8858 376.901 13.845  369.929 19.928  383.406 19.250  262.926 7.1042 267.714 6.7396 -4.788269      9.792456 
1 1 1 2 5  19  o 269.010 4.9831 386.754 14.302  392.120 16.529  370.768 28.528  270.790 5.7213 262.623 10.182 8.167511       11.67896 
1 1 1 2 5  20  o 104.459 3.4999 58.271  3.9006  58.909  4.7569  56.961  6.8145  105.002 4.2462 102.970 6.2323 2.032288       7.541338 
1 1 1 2 5  21  o 240.240 4.5544 308.544 11.674  307.009 13.443  313.252 23.540  239.555 5.2598 241.282 9.1444 -1.726578      10.54917 
1 1 1 2 5  22  o 149.542 3.4169 119.459 5.4515  118.246 6.2225  123.464 11.307  148.748 3.9209 151.695 6.9865 -2.947266      8.011554 
1 1 1 2 5  23  o 94.460  2.9422 47.652  2.9651  45.900  3.3380  54.205  6.4554  92.690  3.3755 100.379 6.0561 -7.689262      6.933251 
1 1 1 2 5  24  o 84.342  2.8724 37.993  2.5847  37.744  2.9003  38.954  5.6975  84.051  3.2342 84.973  6.3299 -0.9218903     7.108335 
1 1 1 2 5  25  o 131.427 3.2622 92.300  4.5743  93.096  5.1701  89.432  9.8150  131.962 3.6722 128.754 7.1736 3.208221       8.058855 
1 1 1 2 5  26  o 24.699  4.4421 3.3647  1.1275  2.7826  1.2120  7.1098  3.0742  22.343  5.1844 35.597  8.2549 -13.25457      9.747868 
1 1 1 2 5  27  o 138.631 3.4126 102.744 5.0474  106.125 5.7051  90.565  10.829  140.857 3.7963 129.315 7.8865 11.54161       8.752640 
1 1 1 2 5  28  o 35.548  4.6304 6.8823  1.7144  4.0613  1.9395  16.963  3.6663  26.949  6.7580 55.832  6.2629 -28.88297      9.213863 
1 1 1 2 5  29  o 18.797  5.1446 1.9551  1.0618  1.4422  1.1226  6.3093  3.2710  16.724  5.4660 33.533  8.9684 -16.80816      10.50287 
1 1 1 2 5  30  o 145.876 4.9442 114.124 7.6950  114.124 7.6950  0.0000  0.0000  145.876 4.9442 ?       ?      0.000000       4.944248 
1 1 1 2 5  31  o 157.436 4.0573 132.741 6.8151  133.136 7.9086  131.602 13.432  157.564 4.7045 155.646 8.1170 1.918228       9.381837 
1 1 1 2 5  32  o 88.925  3.2914 42.307  3.1227  42.246  3.5088  42.540  6.8471  88.826  3.7025 88.373  7.3282 0.4535675      8.210419 
1 1 1 2 5  33  o 104.205 3.2047 58.113  3.5628  53.826  3.9279  78.012  8.4629  100.238 3.6728 119.925 6.6402 -19.68694      7.588327 
1 1 1 2 5  34  o 149.666 3.3894 120.009 5.4121  116.077 5.9083  140.514 13.493  147.120 3.7641 160.435 7.8828 -13.31474      8.735363 
1 1 1 2 5  35  o 113.624 3.9188 69.358  4.7506  67.258  5.4528  75.973  9.6777  111.749 4.5735 117.484 7.7647 -5.735527      9.011485 
1 1 1 2 5  36  o 47.932  3.0461 12.370  1.5497  11.193  1.6423  21.931  4.6790  45.529  3.4057 62.848  7.1027 -17.31916      7.877011 
1 1 1 2 5  37  o 54.104  3.4546 15.810  1.9837  15.846  2.1595  15.618  5.0200  54.103  3.7646 51.827  9.4258 2.275066       10.14974 
1 1 1 2 5  38  o 21.375  6.1801 2.5756  1.4891  2.1621  1.6538  4.3475  3.4235  20.119  6.6372 28.108  9.5537 -7.988718      11.63299 
1 1 1 2 5  39  o 78.702  3.7637 33.515  3.1603  32.015  3.5886  38.698  6.6702  76.600  4.4097 82.463  7.6694 -5.862831      8.846725 
1 1 1 2 5  40  o 14.140  5.9984 0.1446  1.5718  -0.5625 1.6881  4.7544  4.3100  13.220  5.8958 29.385  10.659 -16.16585      12.18106 
1 1 1 2 5  41  o 22.677  8.3796 2.5422  2.6821  0.8418  3.6600  4.5144  3.9418  21.622  9.1618 28.431  10.210 -6.808853      13.71794 
1 1 1 2 5  42  o 49.815  6.7195 14.252  3.4802  12.015  5.2991  15.949  4.6150  43.014  11.373 51.589  8.6937 -8.575661      14.31550 
1 1 1 2 5  43  o 42.399  7.9643 10.774  3.4705  14.813  5.0536  7.1698  4.7742  48.406  10.112 33.423  11.282 14.98301       15.15049 
1 1 1 2 6  -43 o 77.433  5.7297 33.917  4.6998  52.959  8.7873  26.287  5.5623  93.255  8.9417 66.349  8.0204 26.90575       12.01167 
1 1 1 2 6  -42 o 74.211  5.0698 30.615  3.9900  34.510  8.0748  29.356  4.5895  74.269  10.482 72.070  6.0239 2.198441       12.08968 
1 1 1 2 6  -41 o 57.504  6.5398 18.833  3.9409  0.0000  0.0000  18.833  3.9409  ?       ?      57.504  6.5398 0.000000       6.539845 
1 1 1 2 6  -40 o 56.030  6.2511 17.732  3.6731  0.0000  0.0000  17.732  3.6731  ?       ?      56.030  6.2511 0.000000       6.251068 
1 1 1 2 6  -39 o 43.127  7.9386 10.882  3.5182  0.0000  0.0000  10.882  3.5182  ?       ?      43.127  7.9386 0.000000       7.938589 
1 1 1 2 6  -38 o 39.822  6.6093 9.0197  2.7096  9.9751  5.4365  8.7040  3.1255  39.991  11.877 38.651  7.8472 1.339539       14.23560 
1 1 1 2 6  -37 o 52.186  5.8380 15.101  3.1948  9.7214  5.4106  17.981  3.9585  39.912  11.848 56.688  6.6729 -16.77636      13.59793 
1 1 1 2 6  -36 o 85.501  4.7392 39.701  4.3062  34.691  7.6044  42.066  5.2246  77.940  9.3304 87.710  5.6126 -9.769974      10.88842 
1 1 1 2 6  -35 o 35.586  7.2264 7.1810  2.6500  8.3318  4.5769  6.6007  3.2502  37.801  10.807 33.842  8.8876 3.958652       13.99186 
1 1 1 2 6  -34 o 96.578  6.7064 50.965  6.8674  0.0000  0.0000  50.965  6.8674  ?       ?      96.578  6.7064 0.000000       6.706366 
1 1 1 2 6  -33 o 81.963  5.3542 36.359  4.6564  36.010  7.1677  36.613  6.1248  80.718  8.4483 81.815  7.0868 -1.096802      11.02704 
1 1 1 2 6  -32 o 75.679  8.9148 31.692  7.0599  31.692  7.0599  0.0000  0.0000  75.679  8.9148 ?       ?      0.000000       8.914785 
1 1 1 2 6  -31 o 257.309 10.994 364.486 30.181  364.486 30.181  0.0000  0.0000  257.309 10.994 ?       ?      0.000000       10.99381 
1 1 1 2 6  -30 o 80.182  8.5257 35.257  7.1815  35.257  7.1815  0.0000  0.0000  80.182  8.5257 ?       ?      0.000000       8.525713 
1 1 1 2 6  -29 o 55.028  6.3482 16.506  3.6586  12.624  5.4678  19.654  4.9231  47.106  11.067 59.791  7.9118 -12.68520      13.60455 
1 1 1 2 6  -28 o 34.927  8.3413 6.8628  3.0655  4.5209  4.5415  8.8228  4.1548  30.822  10.971 39.506  9.8823 -8.683924      14.76540 
1 1 1 2 6  -27 o 82.642  5.1894 36.770  4.5523  33.550  7.0124  39.116  5.9849  78.296  8.5328 85.004  6.6523 -6.708099      10.81954 
1 1 1 2 6  -26 o 155.859 5.5753 130.343 9.2710  140.922 13.812  121.668 12.507  161.561 8.0129 149.959 7.8448 11.60178       11.21369 
1 1 1 2 6  -25 o 64.392  5.6235 22.408  3.8246  18.563  5.6163  25.733  5.2226  57.829  9.4277 68.771  7.2261 -10.94216      11.87846 
1 1 1 2 6  -24 o 202.783 6.2099 220.732 13.435  228.021 19.637  214.317 18.421  205.415 8.9604 199.229 8.6663 6.185745       12.46571 
1 1 1 2 6  -23 o 65.704  5.4036 23.283  3.7543  22.857  5.4843  23.659  5.1502  64.647  8.1314 65.915  7.4544 -1.267899      11.03119 
1 1 1 2 6  -22 o 201.861 6.2295 218.508 13.416  211.118 19.443  225.226 18.537  197.807 9.2127 204.482 8.4967 -6.675232      12.53264 
1 1 1 2 6  -21 o 215.563 5.3277 248.738 12.253  234.999 15.215  274.087 20.667  209.296 6.8137 225.661 8.5843 -16.36476      10.95982 
1 1 1 2 6  -20 o 165.248 5.6609 146.172 9.9803  139.069 14.556  152.474 13.710  160.612 8.5252 168.537 7.6248 -7.924377      11.43747 
1 1 1 2 6  -19 o 398.654 8.1055 852.974 34.475  845.922 42.103  867.322 60.056  396.390 9.9554 399.545 14.089 -3.154968      17.25109 
1 1 1 2 6  -18 o 160.465 5.6389 137.707 9.6538  125.844 13.916  148.712 13.403  152.910 8.5647 166.588 7.5413 -13.67801      11.41159 
1 1 1 2 6  -17 o 206.164 6.2571 227.331 13.763  231.049 19.887  223.915 19.066  207.555 8.9809 204.354 8.7448 3.200653       12.53506 
1 1 1 2 6  -16 o 131.875 7.1644 93.318  10.042  0.0000  0.0000  93.318  10.042  ?       ?      131.875 7.1644 0.000000       7.164438 
1 1 1 2 6  -15 o 423.304 10.561 961.195 47.696  978.438 67.928  944.427 66.987  425.902 14.949 418.417 15.006 7.485229       21.18135 
1 1 1 2 6  -14 o 643.558 22.268 2258.17 152.897 2258.17 152.897 0.0000  0.0000  643.558 22.268 ?       ?      0.000000       22.26826 
1 1 1 2 6  -13 o 407.744 8.3767 889.400 36.440  882.205 44.889  903.304 62.404  405.787 10.368 409.821 14.272 -4.033386      17.64100 
1 1 1 2 6  -12 f 456.997 9.1690 1117.56 44.705  1141.80 55.021  1070.46 76.690  461.580 11.173 445.820 16.123 15.76007       19.61609 
1 1 1 2 6  -11 o 247.737 6.8912 327.935 18.214  314.060 25.952  341.402 25.569  242.216 10.043 252.587 9.4881 -10.37085      13.81590 
1 1 1 2 6  -10 o 426.014 10.523 971.703 47.826  1016.54 67.923  927.618 67.354  434.988 14.636 415.414 15.197 19.57434       21.09868 
1 1 1 2 6  -9  o 510.140 17.706 1402.52 96.369  1402.52 96.369  0.0000  0.0000  510.140 17.706 ?       ?      0.000000       17.70610 
1 1 1 2 6  -8  o 328.285 8.4826 576.274 29.710  536.647 43.030  612.375 41.071  316.323 12.750 338.089 11.386 -21.76599      17.09434 
1 1 1 2 6  -7  o 269.656 7.0213 388.545 20.200  394.246 29.656  383.610 27.590  271.372 10.243 267.739 9.6588 3.633087       14.07854 
1 1 1 2 6  -6  o 221.117 6.2522 261.179 14.750  230.112 21.815  287.343 20.019  207.337 9.8615 231.819 8.0942 -24.48293      12.75798 
1 1 1 2 6  -5  o 143.029 3.8248 109.189 5.8365  106.378 10.842  110.337 6.9257  140.892 7.2370 143.763 4.5153 -2.871002      8.530131 
1 1 1 2 6  -4  o 237.412 5.2862 301.007 13.390  279.684 23.998  310.646 16.135  228.539 9.8422 241.129 6.2717 -12.59009      11.67060 
1 1 1 2 6  -3  o 46.113  3.4790 11.414  1.6990  15.071  3.5714  10.344  1.9316  52.712  6.4873 43.819  4.1824 8.892570       7.718630 
1 1 1 2 6  -2  o 317.023 6.4492 537.097 21.813  535.675 38.627  537.763 26.431  315.994 11.457 317.087 7.8128 -1.092468      13.86771 
1 1 1 2 6  -1  o 244.515 4.8046 319.270 12.534  297.716 18.446  337.757 17.084  235.954 7.3276 251.395 6.3694 -15.44136      9.708886 
1 1 1 2 6  0   o 246.286 4.8264 323.920 12.682  309.713 18.677  336.076 17.275  240.661 7.2740 250.758 6.4572 -10.09770      9.726589 
1 1 1 2 6  1   o 205.082 3.6424 224.498 7.9698  221.434 10.555  228.559 12.155  203.631 4.8585 206.850 5.5078 -3.218704      7.344464 
1 1 1 2 6  2   o 246.006 4.1556 323.080 10.907  311.687 14.356  338.636 16.775  241.558 5.5702 251.742 6.2458 -10.18320      8.368873 
1 1 1 2 6  3   o 186.928 3.3369 186.484 6.6550  185.749 8.8698  187.432 10.066  186.526 4.4571 187.348 5.0362 -0.8221130     6.725225 
1 1 1 2 6  4   o 501.816 7.6211 1346.40 40.802  1360.11 53.011  1326.48 63.913  503.976 9.8589 497.241 12.048 6.735138       15.56731 
1 1 1 2 6  5   o 338.419 5.3048 611.589 19.154  609.580 25.042  614.421 29.733  337.736 6.9496 338.952 8.2220 -1.216583      10.76565 
1 1 1 2 6  6   o 448.457 8.6937 1075.72 41.596  1061.68 71.840  1082.80 51.017  444.315 15.155 449.632 10.635 -5.317963      18.51412 
1 1 1 2 6  7   o 433.954 7.4129 1006.44 34.321  987.497 48.705  1025.13 48.371  429.428 10.631 437.577 10.361 -8.148285      14.84455 
1 1 1 2 6  8   o 247.350 6.5248 326.837 17.219  315.683 25.068  336.801 23.693  242.888 9.6737 250.944 8.8493 -8.055817      13.11070 
1 1 1 2 6  9   o 184.890 3.7235 182.439 7.3449  185.805 8.6905  174.023 13.741  186.572 4.3659 180.465 7.1369 6.106628       8.366406 
1 1 1 2 6  10  o 160.165 3.4243 136.899 5.8515  139.109 8.7741  135.129 7.8530  161.415 5.0949 159.101 4.6263 2.314285       6.881894 
1 1 1 2 6  11  o 83.576  2.6840 37.271  2.3933  36.889  3.6651  37.554  3.1600  83.133  4.1322 83.886  3.5308 -0.7523651     5.435205 
1 1 1 2 6  12  o 336.623 5.9162 605.262 21.248  618.232 30.621  593.216 29.508  339.983 8.4417 333.047 8.3043 6.935333       11.84167 
1 1 1 2 6  13  o 155.220 3.3476 128.584 5.5438  133.898 8.2969  124.298 7.4514  158.354 4.9110 152.581 4.5773 5.772583       6.713371 
1 1 1 2 6  14  o 239.508 4.5448 306.290 11.613  318.677 16.965  295.368 15.931  244.184 6.5121 235.096 6.3516 9.088608       9.096699 
1 1 1 2 6  15  f 249.121 4.6327 331.421 12.313  347.152 17.961  317.471 16.913  254.824 6.6064 243.695 6.5050 11.12880       9.271483 
1 1 1 2 6  16  o 281.212 5.1115 422.486 15.336  421.380 22.221  423.492 21.192  280.611 7.4222 281.355 7.0597 -0.7443237     10.24344 
1 1 1 2 6  17  o 186.817 3.3962 186.321 6.7691  197.021 9.0125  172.473 10.253  192.056 4.3984 179.637 5.3498 12.41826       6.925714 
1 1 1 2 6  18  o 284.347 4.6510 432.055 14.110  439.261 18.481  421.986 21.847  286.538 6.0454 280.661 7.2959 5.877075       9.475051 
1 1 1 2 6  19  o 288.470 4.7872 444.858 14.733  447.780 19.242  440.718 22.906  289.201 6.2363 286.683 7.4890 2.518250       9.745595 
1 1 1 2 6  20  o 115.537 2.7185 71.266  3.3510  68.780  4.4337  74.579  5.1176  113.467 3.6625 118.134 4.0603 -4.667191      5.468091 
1 1 1 2 6  21  f 96.880  2.9386 50.120  3.0374  49.764  3.4843  51.250  6.1990  96.518  3.3837 97.623  5.9807 -1.104980      6.871497 
1 1 1 2 6  22  o 111.827 3.0981 66.796  3.6963  65.467  4.2369  71.031  7.5627  110.684 3.5879 114.931 6.1904 -4.246948      7.154962 
1 1 1 2 6  23  o 176.090 4.5684 165.924 8.5827  166.471 10.673  164.923 14.437  176.232 5.6767 175.055 7.7302 1.176804       9.590652 
1 1 1 2 6  24  o 37.493  3.5649 7.5818  1.4088  7.5319  1.5522  7.8151  3.3562  37.320  3.9588 37.320  8.6051 -0.2899170E-03 9.472109 
1 1 1 2 6  25  o 217.851 4.4140 254.037 10.259  258.211 11.794  241.054 20.799  219.521 5.0356 210.998 9.2394 8.522583       10.52257 
1 1 1 2 6  26  o 76.683  3.0969 31.425  2.5337  31.419  2.8394  31.450  5.6131  76.657  3.4717 76.123  6.9895 0.5347748      7.804209 
1 1 1 2 6  27  o 35.546  4.1834 6.8564  1.5562  7.2498  1.7632  5.4699  3.3101  36.499  4.6322 31.478  9.2466 5.020699       10.34200 
1 1 1 2 6  28  o 52.823  8.2727 15.444  4.5092  0.0000  0.0000  15.444  4.5092  ?       ?      52.823  8.2727 0.000000       8.272744 
1 1 1 2 6  29  o 132.574 4.1500 94.113  5.8699  92.333  7.1719  97.725  10.216  131.185 5.1242 134.414 7.1496 -3.229111      8.796268 
1 1 1 2 6  30  o 155.630 4.4154 129.802 7.3314  115.408 8.9178  159.813 12.877  146.522 5.7047 172.085 7.0137 -25.56281      9.040753 
1 1 1 2 6  31  o 92.028  3.9448 45.365  3.8732  43.506  4.6858  49.375  6.8817  89.891  4.9044 95.390  6.8066 -5.499184      8.389490 
1 1 1 2 6  32  o 136.739 4.2848 100.302 6.2509  96.002  7.5496  109.679 11.147  133.578 5.2975 142.026 7.3818 -8.448212      9.085953 
1 1 1 2 6  33  o 67.692  5.8052 24.917  4.1520  21.005  6.2385  28.028  5.5630  60.968  9.9328 71.418  7.4087 -10.44967      12.39151 
1 1 1 2 6  34  o 75.579  4.5523 30.856  3.6536  30.283  4.6806  31.750  5.8452  74.547  5.9342 75.940  7.3045 -1.393211      9.411222 
1 1 1 2 6  35  o 47.994  5.0574 12.590  2.5506  9.8204  2.7931  26.491  6.2578  41.983  6.4415 68.573  8.7531 -26.58973      10.86781 
1 1 1 2 6  36  o 36.968  6.5283 7.7014  2.4807  6.9734  2.7364  11.060  5.8770  34.865  7.5731 42.760  12.253 -7.894604      14.40407 
1 1 1 2 6  37  o 111.515 5.8225 68.345  6.9034  65.331  9.8525  71.252  9.6756  107.116 8.6963 112.331 8.1282 -5.215401      11.90352 
1 1 1 2 6  38  o 60.633  6.9840 20.766  4.4354  19.423  6.5634  21.894  6.0172  56.212  11.335 60.873  9.5818 -4.660545      14.84239 
1 1 1 2 6  39  o 63.012  6.3186 22.308  4.1906  17.551  6.1908  26.331  5.6933  52.995  11.295 67.488  8.0670 -14.49269      13.87975 
1 1 1 2 6  40  f 42.779  7.6925 10.720  3.3819  9.3711  5.2000  11.709  4.4520  38.255  11.674 43.649  9.8002 -5.394119      15.24238 
1 1 1 2 6  41  o 38.449  8.3351 8.8788  3.3206  10.025  5.1947  8.0868  4.3179  39.287  11.596 35.794  10.574 3.492393       15.69317 
1 1 1 2 6  42  o 71.747  6.1353 29.156  4.6512  20.990  6.7133  36.693  6.4502  56.873  11.460 79.247  7.7273 -22.37458      13.82180 
1 1 1 2 6  43  o 63.002  7.0059 23.140  4.6294  23.157  6.4412  23.122  6.6581  60.152  10.414 59.684  10.856 0.4676056      15.04324 
1 1 1 2 7  -42 o 51.174  4.4853 14.528  2.4241  27.894  7.2294  12.834  2.5731  66.086  10.613 47.796  5.1260 18.29049       11.78569 
1 1 1 2 7  -41 o 61.774  4.3314 21.000  2.8366  26.580  12.735  20.708  2.9097  55.637  18.421 61.276  4.4819 -5.638599      18.95857 
1 1 1 2 7  -40 o 105.567 4.3488 60.925  4.8980  72.180  14.531  59.483  5.2025  104.489 13.339 104.108 4.6838 0.3811569      14.13715 
1 1 1 2 7  -39 o 83.435  6.4028 39.176  5.6561  39.892  13.529  39.025  6.2264  72.870  17.600 82.770  7.1200 -9.900536      18.98522 
1 1 1 2 7  -38 o 37.124  8.3625 8.1804  3.2327  9.1958  5.6920  7.6969  3.9275  38.174  12.296 35.508  9.9621 2.665943       15.82481 
1 1 1 2 7  -37 o 38.352  7.5007 8.5079  2.9592  9.4495  5.7673  8.1714  3.4476  39.029  12.356 37.112  8.8346 1.916660       15.18966 
1 1 1 2 7  -36 o 70.571  5.9106 27.480  4.4092  33.896  7.5445  24.152  5.4338  76.595  9.4315 65.246  7.9716 11.34834       12.34909 
1 1 1 2 7  -35 o 41.195  9.3517 9.9106  4.0162  0.0000  0.0000  9.9106  4.0162  ?       ?      41.195  9.3517 0.000000       9.351693 
1 1 1 2 7  -34 o 22.228  9.1186 1.1150  3.4583  0.0000  0.0000  1.1150  3.4583  ?       ?      22.228  9.1186 0.000000       9.118557 
1 1 1 2 7  -33 o 60.221  10.808 20.841  6.6889  20.841  6.6889  0.0000  0.0000  60.221  10.808 ?       ?      0.000000       10.80788 
1 1 1 2 7  -32 o 107.487 8.4135 63.553  9.5715  63.553  9.5715  0.0000  0.0000  107.487 8.4135 ?       ?      0.000000       8.413501 
1 1 1 2 7  -31 o 52.068  6.5993 14.878  3.5837  14.953  5.6509  14.827  4.6351  51.173  10.695 51.456  8.7567 -0.2822189     13.82230 
1 1 1 2 7  -30 o 94.983  5.4991 48.673  5.5488  52.792  8.7387  45.889  7.1826  98.218  8.4208 91.799  7.3964 6.419197       11.20789 
1 1 1 2 7  -29 o 86.676  5.5142 40.528  5.0727  33.975  7.6565  45.654  6.7723  78.476  9.3274 91.723  6.9727 -13.24691      11.64550 
1 1 1 2 7  -28 o 20.162  8.1201 1.0128  2.6836  -3.7292 5.1062  2.8224  3.1544  21.240  9.7763 25.072  9.1152 -3.832458      13.36649 
1 1 1 2 7  -27 o 183.341 9.0004 182.397 17.605  182.397 17.605  0.0000  0.0000  183.341 9.0004 ?       ?      0.000000       9.000388 
1 1 1 2 7  -26 o 38.438  10.943 8.2810  4.7035  8.2810  4.7035  0.0000  0.0000  38.438  10.943 ?       ?      0.000000       10.94349 
1 1 1 2 7  -25 o 119.092 7.9314 76.898  10.020  76.898  10.020  0.0000  0.0000  119.092 7.9314 ?       ?      0.000000       7.931376 
1 1 1 2 7  -24 o 59.663  3.1128 19.074  1.9745  18.098  2.1738  23.675  4.7215  58.076  3.5249 66.004  6.8022 -7.927780      7.661315 
1 1 1 2 7  -23 o 127.640 5.3246 87.321  7.2509  89.042  10.791  85.905  9.7904  128.288 7.9230 126.132 7.3066 2.155518       10.77777 
1 1 1 2 7  -22 o 56.743  3.1766 17.257  1.9154  16.799  2.0673  20.034  5.0903  55.957  3.4800 60.457  8.0950 -4.500469      8.811365 
1 1 1 2 7  -21 o 111.251 3.2747 66.124  3.8868  62.532  4.4401  77.904  8.0404  108.156 3.8478 120.350 6.2837 -12.19438      7.368233 
1 1 1 2 7  -20 o 238.325 5.2756 304.076 13.414  300.041 16.308  312.516 23.586  236.528 6.4626 240.742 9.1830 -4.214005      11.22906 
1 1 1 2 7  -19 o 250.851 7.1212 337.648 19.059  318.767 27.383  355.388 26.543  242.887 10.567 256.720 9.6909 -13.83292      14.33796 
1 1 1 2 7  -18 o 231.384 5.5276 286.492 13.646  284.322 16.974  290.456 22.945  230.306 6.9079 232.329 9.2568 -2.023849      11.55023 
1 1 1 2 7  -17 o 40.946  6.3524 9.1860  2.6852  7.5217  3.4794  11.637  4.2224  36.695  8.9641 45.765  8.9683 -9.069859      12.68017 
1 1 1 2 7  -16 o 46.709  6.3989 11.891  3.1050  9.3326  3.9445  16.059  5.0346  40.890  9.2571 53.977  9.0638 -13.08676      12.95554 
1 1 1 2 7  -15 o 198.644 5.0851 210.853 10.777  203.771 13.481  223.391 17.938  195.177 6.4741 204.184 8.2342 -9.007660      10.47455 
1 1 1 2 7  -14 o 448.583 11.117 1081.04 53.203  1113.94 76.090  1049.58 74.419  453.767 15.717 440.416 15.838 13.35150       22.31288 
1 1 1 2 7  -13 o 82.911  4.2923 36.803  3.7839  0.0000  0.0000  36.803  3.7839  ?       ?      82.911  4.2923 0.000000       4.292328 
1 1 1 2 7  -12 o 465.787 11.275 1164.11 56.031  0.0000  0.0000  1164.11 56.031  ?       ?      465.787 11.275 0.000000       11.27493 
1 1 1 2 7  -11 o 432.050 8.5292 998.830 39.316  1072.60 69.162  963.611 47.789  446.428 14.521 424.019 10.564 22.40845       17.95674 
1 1 1 2 7  -10 o 130.708 3.8927 91.192  5.4284  94.332  10.547  90.060  6.3315  132.623 7.4842 129.879 4.5693 2.744110       8.768793 
1 1 1 2 7  -9  o 145.668 4.0807 113.264 6.3420  105.138 12.036  116.387 7.4620  139.988 8.0934 147.647 4.7370 -7.659592      9.377714 
1 1 1 2 7  -8  f 473.231 9.2128 1198.20 46.514  1146.11 81.489  1223.37 56.650  461.310 16.557 477.855 11.112 -16.54510      19.94001 
1 1 1 2 7  -7  o 199.754 4.6639 213.013 9.9396  221.533 18.162  209.370 11.876  203.544 8.3634 198.005 5.6217 5.537933       10.07722 
1 1 1 2 7  -6  o 201.953 4.6797 217.727 10.083  228.027 18.443  213.336 12.042  206.509 8.3710 199.873 5.6470 6.635925       10.09766 
1 1 1 2 7  -5  o 304.400 6.3987 494.964 20.781  473.676 36.913  504.841 25.144  297.316 11.637 307.331 7.6683 -10.01474      13.93625 
1 1 1 2 7  -4  o 386.622 7.7828 798.991 32.103  760.160 56.546  817.460 38.997  376.249 14.087 390.890 9.3510 -14.64111      16.90771 
1 1 1 2 7  -3  o 351.096 8.8065 659.286 32.988  648.916 47.751  668.752 45.625  347.814 12.868 353.201 12.108 -5.387634      17.66855 
1 1 1 2 7  -2  f 337.746 8.5219 610.004 30.708  598.192 44.517  620.727 42.414  333.994 12.493 340.338 11.681 -6.344299      17.10320 
1 1 1 2 7  -1  o 513.939 12.769 1416.74 70.013  1318.36 100.079 1511.05 97.980  494.147 18.983 529.551 17.342 -35.40411      25.71196 
1 1 1 2 7  0   o 168.862 5.0019 152.238 9.0113  152.823 13.726  151.795 11.947  169.092 7.6082 168.562 6.6430 0.5306091      10.10021 
1 1 1 2 7  1   o 638.666 12.504 2187.35 85.199  2021.12 148.524 2268.87 104.014 610.217 22.813 649.712 15.005 -39.49530      27.30582 
1 1 1 2 7  2   o 567.038 11.141 1722.37 67.403  1675.68 117.707 1745.14 82.217  556.807 19.814 570.218 13.514 -13.41052      23.98410 
1 1 1 2 7  3   o 653.431 12.725 2290.03 88.711  2237.34 154.613 2315.89 108.313 642.167 22.567 656.265 15.469 -14.09772      27.36008 
1 1 1 2 7  4   o 206.217 4.2066 226.985 9.2550  226.142 13.902  227.656 12.403  205.756 6.3327 206.473 5.6305 -0.7167358     8.473812 
1 1 1 2 7  5   o 626.169 12.248 2102.02 81.825  2119.11 144.104 2093.89 99.404  625.446 21.595 624.206 14.926 1.240784       26.25178 
1 1 1 2 7  6   o 347.226 6.0395 643.943 22.374  671.102 32.523  619.541 30.828  354.251 8.6050 340.382 8.4890 13.86920       12.08754 
1 1 1 2 7  7   o 171.957 5.7916 157.916 10.625  157.916 10.625  0.0000  0.0000  171.957 5.7916 ?       ?      0.000000       5.791599 
1 1 1 2 7  8   o 481.917 9.4019 1242.74 48.341  1277.19 84.695  1226.10 58.872  487.047 16.299 478.306 11.537 8.741333       19.96879 
1 1 1 2 7  9   o 402.387 7.0865 865.331 30.423  838.269 43.932  890.266 42.170  395.623 10.408 407.816 9.6921 -12.19305      14.22209 
1 1 1 2 7  10  o 249.317 5.4740 331.978 14.561  350.985 18.430  300.412 23.751  256.277 6.7406 236.898 9.3971 19.37978       11.56462 
1 1 1 2 7  11  o 352.933 6.1797 665.545 23.269  690.158 33.823  643.428 32.062  359.100 8.8283 346.750 8.6667 12.34952       12.37136 
1 1 1 2 7  12  o 475.096 7.9593 1207.58 40.344  1275.09 58.007  1144.33 56.148  487.516 11.152 461.785 11.396 25.73132       15.94543 
1 1 1 2 7  13  o 277.410 5.0765 411.059 15.025  428.460 22.188  396.322 20.419  283.018 7.3481 272.228 7.0304 10.78970       10.16957 
1 1 1 2 7  14  o 132.431 3.2737 93.614  4.6254  99.076  7.4212  90.144  5.9148  136.180 5.1078 129.926 4.2670 6.253754       6.655597 
1 1 1 2 7  15  o 151.003 3.4501 121.732 5.5583  128.589 8.7864  117.157 7.1768  155.115 5.3093 148.096 4.5422 7.019165       6.987093 
1 1 1 2 7  16  o 240.411 5.2055 308.959 13.352  319.349 23.936  304.265 16.087  243.885 9.1989 238.460 6.3233 5.424805       11.16259 
1 1 1 2 7  17  o 191.764 3.9846 196.444 8.1522  201.112 12.394  192.884 10.823  193.858 5.9925 189.912 5.3415 3.945511       8.027604 
1 1 1 2 7  18  o 152.222 4.1062 123.821 6.6686  110.487 14.089  127.671 7.5703  142.995 9.2855 154.537 4.5915 -11.54179      10.35872 
1 1 1 2 7  19  o 234.738 5.2590 294.881 13.171  313.122 25.524  288.261 15.376  240.906 9.9305 231.942 6.2136 8.964188       11.71429 
1 1 1 2 7  20  o 106.757 3.6320 60.900  4.1369  49.993  9.3979  63.522  4.6072  95.839  9.3085 109.013 3.9613 -13.17374      10.11630 
1 1 1 2 7  21  o 144.398 4.0129 111.481 6.1822  116.728 13.050  109.963 7.0199  146.972 8.3567 143.361 4.5896 3.610733       9.534113 
1 1 1 2 7  22  o 141.082 3.3483 106.362 5.0399  108.874 7.3807  104.167 6.8986  142.603 4.8512 139.508 4.6349 3.094467       6.709391 
1 1 1 2 7  23  o 126.620 4.2617 85.786  5.7572  83.343  7.5688  89.140  8.8685  124.657 5.6910 128.657 6.4817 -3.999893      8.625551 
1 1 1 2 7  24  o 74.671  3.2339 29.800  2.5763  28.764  3.0039  32.683  5.0105  73.231  3.8583 77.781  6.0863 -4.550285      7.206238 
1 1 1 2 7  25  f 125.702 3.9157 84.539  5.2515  91.406  6.4084  70.501  9.1629  130.635 4.5980 114.092 7.5705 16.54327       8.857407 
1 1 1 2 7  26  o 116.882 3.3119 73.039  4.1300  75.459  4.7259  65.218  8.4957  118.767 3.7296 109.744 7.2976 9.023552       8.195428 
1 1 1 2 7  27  f 129.734 3.4049 90.006  4.7128  92.274  5.3770  82.490  9.7885  131.315 3.8380 123.405 7.4698 7.910217       8.398099 
1 1 1 2 7  28  o 44.608  4.6969 10.783  2.2018  10.619  2.6785  11.127  3.8666  44.073  5.8401 44.615  8.4321 -0.5420570     10.25700 
1 1 1 2 7  29  o 306.051 5.8206 503.721 19.006  497.990 21.844  521.576 38.557  303.889 6.7374 307.647 11.747 -3.757751      13.54207 
1 1 1 2 7  30  o 125.256 3.3831 83.948  4.5210  85.388  5.1343  78.977  9.5389  126.274 3.8110 120.568 7.4521 5.706161       8.370040 
1 1 1 2 7  31  o 151.549 3.7441 123.043 6.0537  122.989 6.8935  123.225 12.656  151.420 4.2671 150.357 7.9175 1.062637       8.994142 
1 1 1 2 7  32  o 176.621 4.0528 167.391 7.6370  166.262 8.6849  171.245 16.037  175.867 4.6287 176.889 8.4979 -1.021881      9.676722 
1 1 1 2 7  33  o 116.345 3.5146 72.592  4.3626  71.474  4.9040  76.835  9.5523  115.358 3.9845 118.322 7.6073 -2.963486      8.587582 
1 1 1 2 7  34  o 57.399  3.3605 17.740  2.0490  17.225  2.2147  20.799  5.3982  56.502  3.6943 60.748  8.5669 -4.246132      9.329485 
1 1 1 2 7  35  o 99.968  3.3590 53.705  3.5826  53.353  3.9739  55.231  8.2797  99.553  3.7414 99.488  7.8646 0.6550598E-01  8.709250 
1 1 1 2 7  36  o 53.884  3.9382 15.761  2.2484  15.886  2.5312  15.292  4.8948  53.976  4.4346 51.154  9.3118 2.821774       10.31381 
1 1 1 2 7  37  o 22.693  6.6803 2.9199  1.7261  1.6558  1.8455  11.748  4.8770  18.936  6.9588 43.896  10.545 -24.95935      12.63453 
1 1 1 2 7  38  o 18.072  6.6156 1.5279  1.6657  1.4728  1.6947  3.0960  9.0401  17.984  6.6579 32.867  14.172 -14.88219      15.65839 
1 1 1 2 7  39  o 24.208  9.4314 2.5752  3.5095  3.8366  4.9520  1.3025  4.9744  28.440  11.168 24.976  10.635 3.464453       15.42212 
1 1 1 2 7  40  o 48.631  4.4803 13.048  2.2984  12.378  2.4821  17.082  6.0885  47.161  5.0097 51.667  11.355 -4.505936      12.41097 
1 1 1 2 7  41  o 10.800  5.0390 -1.2505 1.4276  -1.4692 1.5919  -0.3526 3.2259  11.273  5.2795 18.689  8.2522 -7.415701      9.796555 
1 1 1 2 7  42  o 79.828  4.5348 35.239  3.8463  39.129  4.5553  25.578  7.1789  83.729  5.1240 62.734  11.134 20.99425       12.25604 
1 1 1 2 8  -41 o 60.416  5.7258 20.650  3.6467  20.668  16.006  20.649  3.7452  45.986  19.304 60.313  5.8956 -14.32702      20.18413 
1 1 1 2 8  -40 o 35.564  8.5143 7.7021  3.1877  13.237  12.214  7.2975  3.3022  42.065  17.183 34.442  8.9167 7.622974       19.35837 
1 1 1 2 8  -39 o 14.008  6.4077 -1.2287 2.1474  0.5602  15.235  -1.2650 2.1690  35.798  16.621 14.042  6.4293 21.75622       17.82149 
1 1 1 2 8  -38 o 32.818  6.3363 6.2023  2.1382  5.4548  4.5364  6.4159  2.4244  30.746  10.962 33.132  7.0739 -2.386219      13.04657 
1 1 1 2 8  -37 o 17.663  7.0921 0.9617  2.0404  1.0623  5.3313  0.9445  2.2086  25.534  10.945 18.127  7.3432 7.407101       13.18004 
1 1 1 2 8  -36 o 82.012  3.9573 36.409  3.4626  51.219  7.6951  32.649  3.8773  95.146  7.6451 77.288  4.7248 17.85780       8.987291 
1 1 1 2 8  -35 o 69.592  4.5536 26.367  3.3623  0.0000  0.0000  26.367  3.3623  ?       ?      69.592  4.5536 0.000000       4.553558 
1 1 1 2 8  -34 o 111.856 4.0361 67.455  4.8167  75.011  10.025  65.187  5.4922  115.834 8.1638 109.757 4.6902 6.076599       9.415137 
1 1 1 2 8  -33 o 42.923  5.8911 10.185  2.6267  4.7206  6.1366  11.411  2.9064  32.721  12.546 45.405  6.1585 -12.68398      13.97572 
1 1 1 2 8  -32 o 84.101  4.0411 37.999  3.6260  33.821  7.7115  39.185  4.1085  77.599  9.5138 85.207  4.5357 -7.608231      10.53967 
1 1 1 2 8  -31 o 54.199  4.5597 15.898  2.6122  14.101  5.8439  16.347  2.9201  49.351  11.337 54.877  5.0440 -5.526035      12.40874 
1 1 1 2 8  -30 o 65.793  7.3241 23.753  5.0539  0.0000  0.0000  23.753  5.0539  ?       ?      65.793  7.3241 0.000000       7.324083 
1 1 1 2 8  -29 o 49.130  9.7023 13.638  4.9051  0.0000  0.0000  13.638  4.9051  ?       ?      49.130  9.7023 0.000000       9.702259 
1 1 1 2 8  -28 o 133.992 5.4725 96.480  7.8233  89.610  11.801  101.868 10.450  128.148 8.6824 137.144 7.1666 -8.996628      11.25806 
1 1 1 2 8  -27 o 76.617  5.4430 31.681  4.4203  40.495  7.0105  25.865  5.6951  86.217  7.7025 68.709  7.9135 17.50797       11.04319 
1 1 1 2 8  -26 o 24.873  6.0724 3.4588  1.5974  3.6048  1.7357  2.6501  4.0841  25.393  6.4068 26.629  10.229 -1.235909      12.06965 
1 1 1 2 8  -25 o 78.916  3.6049 33.312  3.0352  32.253  3.4437  36.999  6.4245  77.504  4.1801 82.496  7.3772 -4.991531      8.479178 
1 1 1 2 8  -24 o 22.806  4.9297 2.8951  1.1645  2.4694  1.2104  8.1959  4.2711  21.055  5.3710 38.150  10.267 -17.09579      11.58714 
1 1 1 2 8  -23 o 164.415 4.1979 144.681 7.3638  144.779 8.8365  144.459 13.322  164.352 5.0394 163.670 7.6292 0.6821899      9.143341 
1 1 1 2 8  -22 o 238.363 5.3907 304.637 13.709  304.637 13.709  0.0000  0.0000  238.363 5.3907 ?       ?      0.000000       5.390728 
1 1 1 2 8  -21 o 87.913  3.1725 41.297  2.9757  40.987  3.4883  42.124  5.7024  87.556  3.7343 88.390  6.0839 -0.8346558     7.138489 
1 1 1 2 8  -20 o 71.649  4.2378 27.554  3.2251  27.181  4.2883  28.040  4.8933  70.982  5.7109 71.995  6.4384 -1.013214      8.606256 
1 1 1 2 8  -19 o 77.365  3.5569 31.984  2.9358  31.534  4.7040  32.272  3.7575  76.489  5.8076 77.534  4.5624 -1.045280      7.385409 
1 1 1 2 8  -18 o 64.504  3.9541 22.323  2.7080  21.212  4.1810  23.125  3.5543  62.583  6.3497 65.534  5.1243 -2.950947      8.159531 
1 1 1 2 8  -17 o 77.117  4.0562 31.872  3.3256  21.071  6.8052  35.260  3.8117  61.581  10.749 81.090  4.4225 -19.50836      11.62311 
1 1 1 2 8  -16 o 147.249 3.6684 115.824 5.7631  127.364 8.9813  107.746 7.5142  154.283 5.4563 141.941 4.9619 12.34142       7.375060 
1 1 1 2 8  -15 o 351.626 8.9600 664.321 33.613  655.124 48.887  672.568 46.293  347.739 13.177 352.686 12.303 -4.946686      18.02733 
1 1 1 2 8  -14 o 244.332 6.9411 319.678 18.094  315.517 26.083  323.538 25.122  242.224 10.093 245.378 9.5959 -3.153976      13.92655 
1 1 1 2 8  -13 f 447.026 11.082 1075.04 52.853  1123.03 75.262  1028.34 74.238  455.069 15.502 435.237 15.987 19.83237       22.26872 
1 1 1 2 8  -12 f 102.977 5.3137 56.816  5.8181  58.530  8.9521  55.563  7.6553  104.225 8.1145 101.656 7.1031 2.569931       10.78421 
1 1 1 2 8  -11 o 335.592 8.6479 603.265 30.963  640.893 44.212  567.044 43.377  345.243 12.003 324.630 12.524 20.61310       17.34724 
1 1 1 2 8  -10 o 678.474 16.415 2488.97 118.820 2423.72 168.346 2553.74 167.730 664.680 23.739 682.836 23.023 -18.15582      33.07001 
1 1 1 2 8  -9  o 106.203 7.3601 60.608  8.2882  0.0000  0.0000  60.608  8.2882  ?       ?      106.203 7.3601 0.000000       7.360129 
1 1 1 2 8  -8  o 297.080 11.040 473.328 34.990  0.0000  0.0000  473.328 34.990  ?       ?      297.080 11.040 0.000000       11.03951 
1 1 1 2 8  -7  o 372.963 9.1287 744.607 36.325  0.0000  0.0000  744.607 36.325  ?       ?      372.963 9.1287 0.000000       9.128730 
1 1 1 2 8  -6  o 497.146 12.242 1326.31 64.932  0.0000  0.0000  1326.31 64.932  ?       ?      497.146 12.242 0.000000       12.24186 
1 1 1 2 8  -5  o 307.348 6.4963 504.726 21.302  490.123 37.977  511.430 25.731  302.312 11.774 309.272 7.7982 -6.959869      14.12260 
1 1 1 2 8  -4  o 332.291 6.8202 590.042 24.179  622.109 42.980  575.194 29.246  340.610 11.827 327.941 8.3588 12.66934       14.48290 
1 1 1 2 8  -3  o 529.398 10.402 1500.96 58.753  1400.86 102.747 1549.59 71.617  509.140 18.915 537.441 12.490 -28.30093      22.66672 
1 1 1 2 8  -2  o 345.074 7.0751 636.354 26.048  618.032 46.121  644.935 31.563  339.388 12.737 347.252 8.5195 -7.864563      15.32379 
1 1 1 2 8  -1  o 276.239 5.9000 407.572 17.389  394.236 31.111  413.630 20.970  271.293 10.749 278.210 7.0647 -6.917114      12.86247 
1 1 1 2 8  0   o 359.158 7.1574 689.373 27.426  692.583 48.540  687.868 33.241  359.298 12.663 358.611 8.6880 0.6871033      15.35656 
1 1 1 2 8  1   o 455.727 7.7733 1110.30 37.795  1100.47 53.647  1119.98 53.255  453.201 11.095 457.232 10.917 -4.031403      15.56538 
1 1 1 2 8  2   o 306.413 5.4677 501.389 17.875  507.553 25.462  495.400 25.099  308.124 7.7452 304.414 7.7281 3.709625       10.94130 
1 1 1 2 8  3   o 312.265 5.5958 520.757 18.643  494.668 26.532  546.197 26.200  304.145 8.1765 319.640 7.6828 -15.49451      11.21964 
1 1 1 2 8  4   o 471.957 11.301 1193.88 56.903  1173.06 80.555  1214.61 80.390  466.666 16.179 474.947 15.865 -8.280762      22.65971 
1 1 1 2 8  5   o 253.244 4.7145 342.407 12.738  349.117 15.009  325.128 24.085  255.674 5.5022 246.481 9.1587 9.193024       10.68441 
1 1 1 2 8  6   o 497.289 8.5022 1323.00 45.109  1337.27 52.383  1282.05 88.733  499.723 9.8251 487.422 17.063 12.30084       19.68960 
1 1 1 2 8  7   o 242.886 4.7491 314.997 12.307  317.495 14.487  308.522 23.325  243.804 5.5695 240.076 9.1066 3.728073       10.67467 
1 1 1 2 8  8   o 157.311 4.3489 132.121 7.2990  119.573 9.6197  149.148 11.206  149.597 6.0272 167.064 6.2867 -17.46753      8.709208 
1 1 1 2 8  9   o 354.734 5.6310 672.269 21.312  675.647 27.872  667.515 33.068  355.439 7.3499 353.103 8.7776 2.335236       11.44850 
1 1 1 2 8  10  o 738.958 12.438 2935.67 98.062  2890.33 113.445 3069.65 195.035 732.202 14.522 747.389 24.459 -15.18658      28.44540 
1 1 1 2 8  11  o 412.968 6.2954 911.754 27.737  940.798 36.193  870.416 43.179  419.196 8.0925 402.818 10.047 16.37793       12.90081 
1 1 1 2 8  12  o 160.653 3.0988 137.761 5.3113  149.707 7.2243  123.709 7.8356  167.439 4.0440 152.175 4.8262 15.26373       6.296521 
1 1 1 2 8  13  o 151.733 3.0602 122.895 4.9540  128.982 6.7008  115.558 7.3573  155.408 4.0414 147.070 4.6889 8.337860       6.190166 
1 1 1 2 8  14  o 189.225 3.5066 191.195 7.0793  190.267 9.4651  192.372 10.665  188.692 4.7016 189.691 5.2699 -0.9982758     7.062366 
1 1 1 2 8  15  o 164.466 3.2074 144.426 5.6280  145.492 7.5918  143.126 8.3857  165.010 4.3123 163.630 4.8035 1.380280       6.455158 
1 1 1 2 8  16  o 95.470  2.6892 48.658  2.7391  44.656  3.7717  53.124  3.9844  91.424  3.8668 99.721  3.7450 -8.296989      5.383051 
1 1 1 2 8  17  o 111.067 2.8730 65.869  3.4045  61.663  4.8489  69.957  4.7812  107.404 4.2316 114.416 3.9167 -7.012253      5.766014 
1 1 1 2 8  18  o 154.191 3.3220 127.004 5.4648  126.138 7.8536  127.817 7.6090  153.548 4.7940 154.583 4.6136 -1.035202      6.653449 
1 1 1 2 8  19  o 169.795 3.5515 154.064 6.4338  142.212 9.1255  165.778 9.0721  162.965 5.2485 176.001 4.8314 -13.03619      7.133671 
1 1 1 2 8  20  o 144.355 3.2704 111.341 5.0368  112.600 7.1792  110.120 7.0682  145.051 4.6391 143.447 4.6184 1.604370       6.546089 
1 1 1 2 8  21  o 118.700 2.8206 75.259  3.5720  71.860  4.7343  79.750  5.4427  115.926 3.8278 122.096 4.1782 -6.169930      5.666539 
1 1 1 2 8  22  o 195.506 3.6889 204.386 7.6946  193.235 10.129  219.606 11.833  189.909 4.9989 202.364 5.4805 -12.45526      7.417914 
1 1 1 2 8  23  o 170.193 3.3539 154.844 6.0899  155.572 8.0569  153.874 9.3015  170.459 4.4302 169.418 5.1460 1.041504       6.790281 
1 1 1 2 8  24  o 47.372  3.3735 12.059  1.6939  9.5818  2.4792  14.227  2.3198  41.869  5.6980 51.375  4.2710 -9.505833      7.120977 
1 1 1 2 8  25  o 121.972 3.9184 79.617  5.0991  83.494  6.1853  71.394  9.0086  124.826 4.6444 114.803 7.3943 10.02225       8.731893 
1 1 1 2 8  26  f 70.928  4.5282 27.065  3.4088  27.065  3.4088  0.0000  0.0000  70.928  4.5282 ?       ?      0.000000       4.528226 
1 1 1 2 8  27  o 102.057 4.6111 55.832  5.0208  55.832  5.0208  0.0000  0.0000  102.057 4.6111 ?       ?      0.000000       4.611088 
1 1 1 2 8  28  o 64.249  4.7570 22.262  3.2376  22.262  3.2376  0.0000  0.0000  64.249  4.7570 ?       ?      0.000000       4.756952 
1 1 1 2 8  29  o 166.530 4.5796 148.785 8.1366  148.785 8.1366  0.0000  0.0000  166.530 4.5796 ?       ?      0.000000       4.579555 
1 1 1 2 8  30  o 60.859  3.8278 19.926  2.4728  19.926  2.4728  0.0000  0.0000  60.859  3.8278 ?       ?      0.000000       3.827836 
1 1 1 2 8  31  f 30.970  5.2335 5.3060  1.6676  5.3060  1.6676  0.0000  0.0000  30.970  5.2335 ?       ?      0.000000       5.233480 
1 1 1 2 8  32  o 133.795 4.0256 96.168  5.7465  96.168  5.7465  0.0000  0.0000  133.795 4.0256 ?       ?      0.000000       4.025648 
1 1 1 2 8  33  o 70.917  3.6780 27.093  2.7733  27.093  2.7733  0.0000  0.0000  70.917  3.6780 ?       ?      0.000000       3.677989 
1 1 1 2 8  34  o 39.489  7.1486 8.8348  2.9009  8.8348  2.9009  0.0000  0.0000  39.489  7.1486 ?       ?      0.000000       7.148562 
1 1 1 2 8  35  o 36.009  7.4015 7.4539  2.7485  7.4539  2.7485  0.0000  0.0000  36.009  7.4015 ?       ?      0.000000       7.401520 
1 1 1 2 8  36  o 76.714  5.5128 32.444  4.4819  32.444  4.4819  0.0000  0.0000  76.714  5.5128 ?       ?      0.000000       5.512774 
1 1 1 2 8  37  o 92.444  4.3970 46.547  4.3367  44.760  5.1974  50.642  7.8681  90.016  5.4373 94.014  7.9180 -3.998154      9.605150 
1 1 1 2 8  38  o 134.515 4.8423 99.276  6.9494  95.266  8.5861  106.891 11.833  130.656 6.1595 135.921 8.1984 -5.264999      10.25440 
1 1 1 2 8  39  o 31.734  6.7077 5.8749  2.2000  5.4799  2.2563  13.496  9.9109  30.511  7.0697 43.135  16.074 -12.62358      17.56042 
1 1 1 2 8  40  o 49.551  5.0767 13.705  2.6460  13.532  2.7326  16.315  10.592  49.138  5.2961 45.536  16.680 3.601749       17.50077 
1 1 1 2 8  41  o 62.167  4.3256 21.330  2.8511  24.067  3.1895  10.446  6.3606  65.930  4.5624 38.630  13.023 27.30021       13.79886 
1 1 1 2 9  -40 o 49.064  8.8623 14.750  4.4683  19.554  15.953  14.341  4.6546  45.169  19.133 47.962  9.4325 -2.793095      21.33135 
1 1 1 2 9  -39 o 22.844  8.5784 2.5744  2.8332  2.9751  4.7835  2.3578  3.5163  26.557  10.790 23.587  9.3636 2.969797       14.28622 
1 1 1 2 9  -38 o 23.943  8.8027 2.9478  2.9536  8.6933  4.8995  -0.3322 3.7019  36.794  11.350 20.047  8.8466 16.74770       14.39022 
1 1 1 2 9  -37 o 32.011  12.225 5.6454  5.8127  5.6454  5.8127  0.0000  0.0000  32.011  12.225 ?       ?      0.000000       12.22524 
1 1 1 2 9  -36 o 41.054  13.218 10.962  6.5782  10.962  6.5782  0.0000  0.0000  41.054  13.218 ?       ?      0.000000       13.21755 
1 1 1 2 9  -35 o 97.145  4.8011 51.456  4.9761  54.287  9.1500  50.268  5.9296  96.902  8.9515 95.353  5.8570 1.549454       10.69739 
1 1 1 2 9  -34 o 58.824  5.6328 19.094  3.4919  25.296  6.0387  15.978  4.2800  66.370  8.7406 52.949  7.8110 13.42025       11.72219 
1 1 1 2 9  -33 o 86.711  4.0303 40.549  3.7285  61.533  7.9739  34.677  4.2180  105.389 7.1337 79.813  4.9783 25.57534       8.699055 
1 1 1 2 9  -32 o 61.345  4.6469 20.427  3.0188  25.681  6.5161  18.991  3.4063  67.234  9.3359 58.936  5.4801 8.298069       10.82543 
1 1 1 2 9  -31 o 91.422  4.0860 44.925  3.9855  48.582  8.3544  43.847  4.5347  93.576  8.4596 90.082  4.7349 3.493362       9.694563 
1 1 1 2 9  -30 o 64.663  6.0519 22.807  4.1266  34.348  6.2286  13.778  5.5092  79.072  7.4717 48.847  10.853 30.22551       13.17642 
1 1 1 2 9  -29 o 125.429 4.1753 84.405  5.5874  74.819  11.182  87.595  6.4504  116.546 9.0644 127.673 4.7354 -11.12778      10.22678 
1 1 1 2 9  -28 o 117.816 3.3572 74.285  4.2199  57.951  5.9464  90.858  5.9896  103.659 5.3955 130.160 4.3132 -26.50154      6.907549 
1 1 1 2 9  -27 o 104.118 2.9479 57.958  3.2746  49.015  4.1949  71.909  5.2392  95.648  4.1108 115.835 4.2394 -20.18756      5.905116 
1 1 1 2 9  -26 o 45.234  3.8273 11.031  1.8298  8.4615  2.3018  15.441  3.0159  39.285  5.6548 53.355  5.3710 -14.07026      7.799042 
1 1 1 2 9  -25 f 221.566 4.8372 263.261 11.435  219.344 18.780  289.133 14.415  201.045 8.7556 231.924 5.8255 -30.87953      10.51650 
1 1 1 2 9  -24 o 58.755  3.6920 18.542  2.3026  15.980  3.0148  22.129  3.5670  54.317  5.2686 64.002  5.2706 -9.684555      7.452393 
1 1 1 2 9  -23 o 126.026 3.0480 84.889  4.0983  83.366  5.4554  86.862  6.2091  124.793 4.0974 127.328 4.5707 -2.535477      6.138398 
1 1 1 2 9  -22 o 238.920 4.7620 305.872 12.138  306.420 14.042  304.250 24.144  238.954 5.5080 236.692 9.5611 2.262253       11.03418 
1 1 1 2 9  -21 o 142.013 3.7905 107.873 5.7431  99.392  8.8160  114.125 7.5696  136.032 6.0744 145.945 4.8614 -9.913208      7.780241 
1 1 1 2 9  -20 o 77.741  3.6083 32.313  2.9928  29.057  4.8748  34.284  3.7915  73.285  6.2958 79.904  4.4653 -6.618851      7.718551 
1 1 1 2 9  -19 o 104.280 3.8723 58.151  4.3081  72.061  8.9543  53.962  4.9143  115.499 7.3042 100.404 4.5876 15.09524       8.625420 
1 1 1 2 9  -18 o 141.533 4.1552 107.139 6.2744  100.117 12.218  109.653 7.3122  136.005 8.4623 143.123 4.7886 -7.118195      9.723237 
1 1 1 2 9  -17 o 177.191 4.7597 168.019 8.9980  163.644 11.852  173.973 13.826  174.651 6.3603 179.935 7.2018 -5.284378      9.608297 
1 1 1 2 9  -16 o 93.336  4.5327 46.596  4.5137  49.814  7.9903  45.088  5.4700  95.933  7.8763 91.577  5.6258 4.356102       9.679127 
1 1 1 2 9  -15 o 206.294 6.0731 228.021 13.367  219.434 20.550  234.318 17.598  201.723 9.5485 208.807 7.8994 -7.084137      12.39247 
1 1 1 2 9  -14 o 202.373 4.8239 219.024 10.415  215.106 19.469  220.595 12.328  199.908 9.1281 202.997 5.6922 -3.089447      10.75743 
1 1 1 2 9  -13 o 127.050 3.9690 86.239  5.3799  96.878  10.786  82.716  6.2072  134.179 7.5652 124.390 4.6772 9.788971       8.894305 
1 1 1 2 9  -12 o 98.765  3.8169 52.102  4.0220  56.107  8.5554  50.966  4.5569  101.973 7.9261 97.663  4.3734 4.309784       9.052587 
1 1 1 2 9  -11 o 424.990 10.732 972.273 48.659  908.643 69.159  1034.65 68.475  408.669 15.862 436.689 14.697 -28.01984      21.62418 
1 1 1 2 9  -10 o 109.983 3.8868 64.598  4.5608  55.723  9.3758  67.349  5.2201  101.558 8.7381 112.285 4.3574 -10.72711      9.764306 
1 1 1 2 9  -9  o 41.697  5.5069 9.4538  2.3899  15.918  5.8993  8.1847  2.6140  53.494  10.710 38.580  6.5870 14.91315       12.57357 
1 1 1 2 9  -8  o 357.894 7.2896 685.465 27.834  736.703 49.528  661.812 33.651  369.876 12.551 351.377 8.9764 18.49963       15.43033 
1 1 1 2 9  -7  o 350.005 7.0951 655.342 26.494  698.108 47.189  635.654 32.017  360.236 12.278 344.462 8.7120 15.77362       15.05490 
1 1 1 2 9  -6  o 300.609 6.4884 483.133 20.810  483.614 37.347  482.917 25.060  300.015 11.668 300.391 7.8195 -0.3764038     14.04561 
1 1 1 2 9  -5  o 366.741 7.3936 719.471 28.929  728.189 51.247  715.393 35.048  367.882 13.057 365.459 8.9888 2.423218       15.85163 
1 1 1 2 9  -4  o 62.324  4.5366 20.851  2.9959  27.320  6.3289  18.983  3.4010  70.932  8.5342 59.364  5.4300 11.56806       10.11524 
1 1 1 2 9  -3  o 268.891 6.8560 386.558 19.668  0.0000  0.0000  386.558 19.668  ?       ?      268.891 6.8560 0.000000       6.855979 
1 1 1 2 9  -2  o 255.790 6.6898 349.756 18.257  0.0000  0.0000  349.756 18.257  ?       ?      255.790 6.6898 0.000000       6.689785 
1 1 1 2 9  -1  o 124.317 6.8497 82.872  9.0500  0.0000  0.0000  82.872  9.0500  ?       ?      124.317 6.8497 0.000000       6.849696 
1 1 1 2 9  0   o 161.622 4.9603 139.503 8.5534  129.689 11.456  151.867 12.858  155.751 6.8939 168.529 7.1510 -12.77773      9.932948 
1 1 1 2 9  1   o 140.255 3.9599 105.013 5.9256  105.168 7.1739  104.680 10.512  140.335 4.7915 139.743 7.0738 0.5912781      8.543814 
1 1 1 2 9  2   o 372.540 7.4667 7.0000  ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?        
# 
#END OF REFLECTIONS
